Daily Papers

Reaction diagram parsing (RxnDP) is critical for extracting chemical synthesis information from literature. Although recent Vision-Language Models (VLMs) have emerged as a promising paradigm to automate this complex visual reasoning task, their application is fundamentally bottlenecked by the inability to align visual chemical entities with pre-trained knowledge, alongside the inherent discrepancy between token-level training and reaction-level evaluation. To address these dual challenges, this work enhances VLM-based RxnDP from two complementary perspectives: prompting representation and learning paradigms. First, we propose Identifier as Visual Prompting (IdtVP), which leverages naturally occurring molecule identifiers (e.g., bold numerals like 1a) to activate the chemical knowledge acquired during VLM pre-training. IdtVP enables powerful zero-shot and out-of-distribution capabilities, outperforming existing prompting strategies. Second, to further optimize performance within fine-tuning paradigms, we introduce Re3-DAPO, a reinforcement learning algorithm that leverages verifiable rewards to directly optimize reaction-level metrics, thereby achieving consistent gains over standard supervised fine-tuning. Additionally, we release the ScannedRxn benchmark, comprising scanned historical reaction diagrams with real-world artifacts, to rigorously assess model robustness and out-of-distribution ability. Our contributions advance the accuracy and generalization of VLM-based reaction diagram parsing. We will release data, models, and code on GitHub.

Large language models are increasingly used as chemistry assistants, yet most chemistry benchmarks still score only final answers. This masks a critical failure mode: a model may output the correct molecule, product, or option while its reasoning violates chemical logic. Existing process-level evaluators are hard to scale because LLM judges and human step-level process annotation are costly, inconsistent, and vulnerable to hallucination. We introduce ChemCoTBench-V2, a rule-verifiable diagnostic benchmark for low-cost, auditable evaluation of structured, verifier-addressable chemical reasoning traces. It spans molecular understanding, molecule editing, molecular optimization, and reaction prediction, with 5,620 evaluation samples across 18 reporting tasks. Models must expose key intermediate steps in expert-designed templates, and those steps are checked with deterministic chemistry rules and, for closed-answer tasks, reference traces rather than another LLM judge. Open-ended molecular optimization is evaluated with oracle-verifiable state constraints rather than strict trace matching. The benchmark reports three separate signals: final-answer correctness, template adherence, and step-wise verifier correctness over expert-refined intermediate commitments. Experiments on frontier models reveal a persistent gap between final-answer success and structured-reasoning-state consistency: models often follow the requested format while failing chemical-step checks, or answer correctly with weak supporting reasoning. ChemCoTBench-V2 enables fine-grained model comparison and identifies the concrete step at which the trace first violates the verifier.

The extraction of molecular structures and reaction data from scientific documents is challenging due to their varied, unstructured chemical formats and complex document layouts. To address this, we introduce MolMole, a vision-based deep learning framework that unifies molecule detection, reaction diagram parsing, and optical chemical structure recognition (OCSR) into a single pipeline for automating the extraction of chemical data directly from page-level documents. Recognizing the lack of a standard page-level benchmark and evaluation metric, we also present a testset of 550 pages annotated with molecule bounding boxes, reaction labels, and MOLfiles, along with a novel evaluation metric. Experimental results demonstrate that MolMole outperforms existing toolkits on both our benchmark and public datasets. The benchmark testset will be publicly available, and the MolMole toolkit will be accessible soon through an interactive demo on the LG AI Research website. For commercial inquiries, please contact us at mailto:contact_ddu@lgresearch.ai{contact\_ddu@lgresearch.ai}.

Large vision-language models (VLMs) are increasingly deployed for optical character recognition (OCR) in healthcare settings, raising critical concerns about protected health information (PHI) exposure during document processing. This work presents the first systematic evaluation of inference-time vision token masking as a privacy-preserving mechanism for medical document OCR using DeepSeek-OCR. We introduce seven masking strategies (V3-V9) targeting different architectural layers (SAM encoder blocks, compression layers, dual vision encoders, projector fusion) and evaluate PHI reduction across HIPAA-defined categories using 100 synthetic medical billing statements (drawn from a corpus of 38,517 annotated documents) with perfect ground-truth annotations. All masking strategies converge to 42.9% PHI reduction, successfully suppressing long-form spatially-distributed identifiers (patient names, dates of birth, physical addresses at 100% effectiveness) while failing to prevent short structured identifiers (medical record numbers, social security numbers, email addresses, account numbers at 0% effectiveness). Ablation studies varying mask expansion radius (r=1,2,3) demonstrate that increased spatial coverage does not improve reduction beyond this ceiling, indicating that language model contextual inference - not insufficient visual masking - drives structured identifier leakage. A simulated hybrid architecture combining vision masking with NLP post-processing achieves 88.6% total PHI reduction (assuming 80% NLP accuracy on remaining identifiers). This negative result establishes boundaries for vision-only privacy interventions in VLMs, provides guidance distinguishing PHI types amenable to vision-level versus language-level redaction, and redirects future research toward decoder-level fine-tuning and hybrid defense-in-depth architectures for HIPAA-compliant medical document processing.

ReAct-style agents for search-intensive, multi-step reasoning tasks rely largely on their own internal judgment to decide what evidence to seek, which reasoning or action step to take next, and when to stop, often producing shallow, redundant, or poorly targeted trajectories. Prior work has explored rubrics as external quality signals, but existing uses are mostly evaluative rather than action-guiding: rubrics typically serve as training-time rewards or post-hoc evaluators of completed outputs, and in deep-research settings they are often coarse-grained and report-level rather than step-level. We introduce Co-ReAct, a rubric-guided action-selection framework that uses rubrics as step-level guidance during inference. At each decision step, Co-ReAct injects a rubric into the agent's context to guide the next Reason-or-Act decision, specifying what the agent should target in evidence seeking, search, reasoning, or self-evaluation. To make this guidance reliable, we train a dedicated rubric generator with GRPO. Unlike prior pairwise or binary preference formulations, our objective optimizes a list-wise Spearman rank-correlation reward against multi-judge expert consensus rankings, encouraging rubrics that are discriminative rather than merely plausible. On DeepResearchBench and SQA-CS-V2, Co-ReAct consistently improves over ReAct and representative test-time compute baselines across search agents built on both 8B/14B open-source and frontier closed-source base models. The trained rubric generator can also serve as a drop-in component that improves these baselines without changing their underlying decision mechanisms. Our code is publicly available at https://github.com/ZBWpro/Co-ReAct.

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large language models (LLMs) have shown promise in understanding chemical tasks such as synthesis design, it is unclear to what extent this reflects genuine chemical reasoning capabilities, i.e., the ability to generate valid intermediates, maintain chemical consistency, and follow logically coherent multi-step pathways. We address this by introducing oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning in organic chemistry. It comprises over 10,000 annotated mechanistic steps with intermediates, type labels, and difficulty ratings. Furthermore, to evaluate LLM capability more precisely and enable fine-grained scoring, we propose oMeS, a dynamic evaluation framework that combines step-level logic and chemical similarity. We analyze the performance of state-of-the-art LLMs, and our results show that although current models display promising chemical intuition, they struggle with correct and consistent multi-step reasoning. Notably, we find that using prompting strategy and fine-tuning a specialist model on our proposed dataset increases performance by 50% over the leading closed-source model. We hope that oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.

Language model users often issue queries that lack specification, where the context under which a query was issued -- such as the user's identity, the query's intent, and the criteria for a response to be useful -- is not explicit. For instance, a good response to a subjective query like "What book should I read next?" would depend on the user's preferences, and a good response to an open-ended query like "How do antibiotics work against bacteria?" would depend on the user's expertise. This makes evaluation of responses to such queries an ill-posed task, as evaluators may make arbitrary judgments about the response quality. To remedy this, we present contextualized evaluations, a protocol that synthetically constructs context surrounding an underspecified query and provides it during evaluation. We find that the presence of context can 1) alter conclusions drawn from evaluation, even flipping win rates between model pairs, 2) nudge evaluators to make fewer judgments based on surface-level criteria, like style, and 3) provide new insights about model behavior across diverse contexts. Specifically, our procedure uncovers an implicit bias towards WEIRD contexts in models' "default" responses and we find that models are not equally sensitive to following different contexts, even when they are provided in prompts.

AI evaluation is undergoing a structural change. Large language models (LLMs) are increasingly deployed as systems that act over time through tools, environments, users, and other agents, while many evaluation practices still inherit assumptions from response-centered benchmarks (e.g., fixed inputs, isolated outputs, and outcome judgments that can be made from a single response). The field has begun to build interactive benchmarks, but the resulting landscape is fragmented: benchmarks differ in what interaction artifacts they admit, how trajectories are scored, and what claims their results support. This position paper argues that interactive evaluation should be treated as a principled evaluation paradigm, not merely a new family of agent benchmarks. Simply adopting previous evaluation paradigms does not suffice. We define evaluation as an autonomous mapping from evidence to judgments, and show that interactive evaluation changes both sides of this mapping: the evidence becomes interaction-generated trajectories, while the evaluation procedure must assess process, recoverability, coordination, robustness, and system-level performance. Building on this definition, we propose a two-axis taxonomy, derive design principles and reporting standards, examine representative scenarios, and analyze how longstanding evaluation challenges reappear at the trajectory level.

Recent advances in large language models (LLMs) have enabled molecular reasoning for property prediction. However, toxicity arises from complex biological mechanisms beyond chemical structure, necessitating mechanistic reasoning for reliable prediction. Despite its importance, current benchmarks fail to systematically evaluate this capability. LLMs can generate fluent but biologically unfaithful explanations, making it difficult to assess whether predicted toxicities are grounded invalid mechanisms. To bridge this gap, we introduce ToxReason, a benchmark grounded in the Adverse Outcome Pathway (AOP) that evaluates organ-level toxicity reasoning across multiple organs. ToxReason integrates experimental drug-target interaction evidence with toxicity labels, requiring models to infer both toxic outcomes and their underlying mechanisms from Molecular Initiating Event (MIE) to Adverse Outcome (AO). Using ToxReason, we evaluate toxicity prediction performance and reasoning quality across diverse LLMs. We find that strong predictive performance does not necessarily imply reliable reasoning. Furthermore, we show that reasoning-aware training improves mechanistic reasoning and, consequently, toxicity prediction performance. Together, these results underscore the necessity of integrating reasoning into both evaluation and training for trustworthy toxicity modeling.

Rubric-based evaluation has become a prevailing paradigm for evaluating instruction following in large language models (LLMs). Despite its widespread use, the reliability of these rubric-level evaluations remains unclear, calling for meta-evaluation. However, prior meta-evaluation efforts largely focus on the response level, failing to assess the fine-grained judgment accuracy that rubric-based evaluation relies on. To bridge this gap, we introduce RubricEval. Our benchmark features: (1) the first rubric-level meta-evaluation benchmark for instruction following, (2) diverse instructions and responses spanning multiple categories and model sources, and (3) a substantial set of 3,486 quality-controlled instances, along with Easy/Hard subsets that better differentiates judge performance. Our experiments reveal that rubric-level judging remains far from solved: even GPT-4o, a widely adopted judge in instruction-following benchmarks, achieves only 55.97% on Hard subset. Considering evaluation paradigm, rubric-level evaluation outperforms checklist-level, explicit reasoning improves accuracy, and both together reduce inter-judge variance. Through our established rubric taxonomy, we further identify common failure modes and offer actionable insights for reliable instruction-following evaluation.

The validity of AI safety evaluations depends on models behaving consistently across controlled and deployment settings. Prior work has identified test-time contextual cues, such as hypothetical scenarios, as a source of verbalized evaluation awareness and subsequent behavioral shift. In this paper, we investigate a potential explanation of this phenomenon: evaluation meta-knowledge, defined as parametric knowledge about the structural traits that characterize evaluations. Similar to dataset contamination, where benchmark exposure leads to higher performance through memorization, we hypothesize that models trained on texts describing evaluation practices may implicitly learn to recognize and respond to evaluation-like contexts, for instance, through exposure to scientific articles or social media posts about AI benchmarking. To test this, we fine-tune models on synthetic documents describing evaluation traits such as verifiable structures or moral dilemmas. Evaluating this fine-tuned model on six safety benchmarks, we find that it is significantly safer than the base model and control model. This behavioral shift persists even when restricting the analysis to responses lacking explicit verbalization of evaluation awareness. Our results demonstrate that evaluation meta-knowledge may inflate safety benchmark performance, introducing a novel confounder that is independent of explicit memorization or verbalized evaluation awareness, thus, challenging to detect. These findings have important implications for the design and interpretation of AI safety evaluations. Our code and models are available at https://github.com/compass-group-tue/arxiv2026_evaluation_meta_knowledge.

The integration of Multimodal Large Language Models (MLLMs) into chemistry promises to revolutionize scientific discovery, yet their ability to comprehend the dense, graphical language of reactions within authentic literature remains underexplored. Here, we introduce RxnBench, a multi-tiered benchmark designed to rigorously evaluate MLLMs on chemical reaction understanding from scientific PDFs. RxnBench comprises two tasks: Single-Figure QA (SF-QA), which tests fine-grained visual perception and mechanistic reasoning using 1,525 questions derived from 305 curated reaction schemes, and Full-Document QA (FD-QA), which challenges models to synthesize information from 108 articles, requiring cross-modal integration of text, schemes, and tables. Our evaluation of MLLMs reveals a critical capability gap: while models excel at extracting explicit text, they struggle with deep chemical logic and precise structural recognition. Notably, models with inference-time reasoning significantly outperform standard architectures, yet none achieve 50\% accuracy on FD-QA. These findings underscore the urgent need for domain-specific visual encoders and stronger reasoning engines to advance autonomous AI chemists.

Recent progress in deep research systems has been impressive, but evaluation still lags behind real user needs. Existing benchmarks predominantly assess final reports using fixed rubrics, failing to evaluate the underlying research process. Most also offer limited multimodal coverage, rely on synthetic tasks that do not reflect real-world query complexity, and cannot be refreshed as knowledge evolves. To address these gaps, we introduce MiroEval, a benchmark and evaluation framework for deep research systems. The benchmark comprises 100 tasks (70 text-only, 30 multimodal), all grounded in real user needs and constructed via a dual-path pipeline that supports periodic updates, enabling a live and evolving setting. The proposed evaluation suite assesses deep research systems along three complementary dimensions: adaptive synthesis quality evaluation with task-specific rubrics, agentic factuality verification via active retrieval and reasoning over both web sources and multimodal attachments, and process-centric evaluation audits how the system searches, reasons, and refines throughout its investigation. Evaluation across 13 systems yields three principal findings: the three evaluation dimensions capture complementary aspects of system capability, with each revealing distinct strengths and weaknesses across systems; process quality serves as a reliable predictor of overall outcome while revealing weaknesses invisible to output-level metrics; and multimodal tasks pose substantially greater challenges, with most systems declining by 3 to 10 points. The MiroThinker series achieves the most balanced performance, with MiroThinker-H1 ranking the highest overall in both settings. Human verification and robustness results confirm the reliability of the benchmark and evaluation framework. MiroEval provides a holistic diagnostic tool for the next generation of deep research agents.

Researchers and developers increasingly rely on toxicity scoring to moderate generative language model outputs, in settings such as customer service, information retrieval, and content generation. However, toxicity scoring may render pertinent information inaccessible, rigidify or "value-lock" cultural norms, and prevent language reclamation processes, particularly for marginalized people. In this work, we extend the concept of algorithmic recourse to generative language models: we provide users a novel mechanism to achieve their desired prediction by dynamically setting thresholds for toxicity filtering. Users thereby exercise increased agency relative to interactions with the baseline system. A pilot study (n = 30) supports the potential of our proposed recourse mechanism, indicating improvements in usability compared to fixed-threshold toxicity-filtering of model outputs. Future work should explore the intersection of toxicity scoring, model controllability, user agency, and language reclamation processes -- particularly with regard to the bias that many communities encounter when interacting with generative language models.

Techniques for reliable rubric-based LLM evaluation -- ensemble judging, bias mitigation, few-shot calibration -- are scattered across papers with inconsistent terminology and partial implementations. We introduce Autorubric, an open-source framework that unifies these rubric-based LLM evaluation lessons with opinionated defaults: analytic rubrics with binary, ordinal, and nominal criteria; single-judge and ensemble evaluation; few-shot calibration; bias mitigations; and psychometric reliability metrics. We validate on three benchmarks: RiceChem (college chemistry grading, 80\% accuracy with 5-shot calibration), ResearcherBench (deep research evaluation, 931 criteria, cross-judge agreement analysis), and CHARM-100, a new chatbot evaluation dataset combining all three criterion types with ground truth labels (87\% binary accuracy, moderate-to-substantial κ). Beyond measurement, per-criterion scores and explanations serve as optimization signals. We demonstrate how Autorubric's rubric-evaluation explanations raise a peer review agent's score from 0.47 to 0.85 (above the 0.82 expert-curated baseline), and its scores serve as RL rewards to produce statistically significant improvement on AdvancedIF (+0.039, Wilcoxon p = 0.032) with positive transfer to IFEval. In all of these cases, Autorubric enabled us to rapidly operationalize various rubric design choices and best practices with minimal effort.

Evaluating the capability of Large Language Models (LLMs) in following instructions has heavily relied on a powerful LLM as the judge, introducing unresolved biases that deviate the judgments from human judges. In this work, we reevaluate various choices for automatic evaluation on a wide range of instruction-following tasks. We experiment with methods that leverage human-written responses and observe that they enhance the reliability of automatic evaluations across a wide range of tasks, resulting in up to a 3.2% improvement in agreement with human judges. We also discovered that human-written responses offer an orthogonal perspective to model-generated responses in following instructions and should be used as an additional context when comparing model responses. Based on these observations, we develop a new evaluation benchmark, Human Response-Guided Evaluation of Instruction Following (HREF), comprising 4,258 samples across 11 task categories with a composite evaluation setup, employing a composite evaluation setup that selects the most reliable method for each category. In addition to providing reliable evaluation, HREF emphasizes individual task performance and is free from contamination. Finally, we study the impact of key design choices in HREF, including the size of the evaluation set, the judge model, the baseline model, and the prompt template. We host a live leaderboard that evaluates LLMs on the private evaluation set of HREF.

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

Frontier language models sometimes recognize that they are being evaluated and adjust their behavior, undermining validity of benchmark results. Yet the field studies it without a shared foundation, conflating properties of the evaluation with properties of the model, and detection with behavioral response. We ground evaluation awareness in social psychology, decomposing it into an environment component (how recognizable the task is) and a model component that separates recognition from propensity to act on it. We operationalize the environment component through eight categorized trigger factors, such as placeholder entities and grading-style output formats, and study recognition and behavior through chain-of-thought monitoring. Across nine frontier models and four benchmarks, recognition rates depend on the specific pairing of model and benchmark rather than on either in isolation. Recognition rarely leads to behavioral change, and when it does, the direction depends on the type of evaluation perceived. Models are also more sensitive to safety than capability evaluations, placing safety benchmark validity at greater risk. To study which factors each model is sensitive to and how they interact, we propose EvalAwareBench, a factor-controlled benchmark of 100 paired safety-capability tasks where each of the eight factors can be independently toggled, varying evaluative signals while holding the underlying request fixed. Through EvalAwareBench, we find that no single factor uniformly affects all models, but stacking factors progressively raises evaluation awareness across all of them. Our framework and EvalAwareBench provide the tools to measure, attribute, and mitigate evaluation awareness, pointing to behavioral consistency under recognition as a promising path forward.

The rapid advancement and deployment of AI systems have created an urgent need for standard safety-evaluation frameworks. This paper introduces AILuminate v1.0, the first comprehensive industry-standard benchmark for assessing AI-product risk and reliability. Its development employed an open process that included participants from multiple fields. The benchmark evaluates an AI system's resistance to prompts designed to elicit dangerous, illegal, or undesirable behavior in 12 hazard categories, including violent crimes, nonviolent crimes, sex-related crimes, child sexual exploitation, indiscriminate weapons, suicide and self-harm, intellectual property, privacy, defamation, hate, sexual content, and specialized advice (election, financial, health, legal). Our method incorporates a complete assessment standard, extensive prompt datasets, a novel evaluation framework, a grading and reporting system, and the technical as well as organizational infrastructure for long-term support and evolution. In particular, the benchmark employs an understandable five-tier grading scale (Poor to Excellent) and incorporates an innovative entropy-based system-response evaluation. In addition to unveiling the benchmark, this report also identifies limitations of our method and of building safety benchmarks generally, including evaluator uncertainty and the constraints of single-turn interactions. This work represents a crucial step toward establishing global standards for AI risk and reliability evaluation while acknowledging the need for continued development in areas such as multiturn interactions, multimodal understanding, coverage of additional languages, and emerging hazard categories. Our findings provide valuable insights for model developers, system integrators, and policymakers working to promote safer AI deployment.

High-throughput reaction condition (RC) screening is fundamental to chemical synthesis. However, current RC screening suffers from laborious and costly trial-and-error workflows. Traditional computer-aided synthesis planning (CASP) tools fail to find suitable RCs due to data sparsity and inadequate reaction representations. Nowadays, large language models (LLMs) are capable of tackling chemistry-related problems, such as molecule design, and chemical logic Q\&A tasks. However, LLMs have not yet achieved accurate predictions of chemical reaction conditions. Here, we present MM-RCR, a text-augmented multimodal LLM that learns a unified reaction representation from SMILES, reaction graphs, and textual corpus for chemical reaction recommendation (RCR). To train MM-RCR, we construct 1.2 million pair-wised Q\&A instruction datasets. Our experimental results demonstrate that MM-RCR achieves state-of-the-art performance on two open benchmark datasets and exhibits strong generalization capabilities on out-of-domain (OOD) and High-Throughput Experimentation (HTE) datasets. MM-RCR has the potential to accelerate high-throughput condition screening in chemical synthesis.

Scaling the test-time compute of large language models has demonstrated impressive performance on reasoning benchmarks. However, existing evaluations of test-time scaling make the strong assumption that a reasoning system should always give an answer to any question provided. This overlooks concerns about whether a model is confident in its answer, and whether it is appropriate to always provide a response. To address these concerns, we extract confidence scores during reasoning for thresholding model responses. We find that increasing compute budget at inference time not only helps models answer more questions correctly, but also increases confidence in correct responses. We then extend the current paradigm of zero-risk responses during evaluation by considering settings with non-zero levels of response risk, and suggest a recipe for reporting evaluations under these settings.

Many chemical concepts can be well defined in the context of quantum chemical theories. Examples are the electronegativity scale of Mulliken and Jaffe and the hard and soft acids and bases concept of Pearson. The sound theoretical basis allows for a systematic definition of such concepts. However, while they are often used to describe and compare chemical processes in terms of reactivity, their predictive power remains unclear. In this work, we elaborate on the predictive potential of chemical reactivity concepts, which can be crucial for autonomous reaction exploration protocols to guide them by first-principles heuristics that expoit these concepts.

Retrieval-augmented agents can query external evidence, yet their reliability in multi-step reasoning remains limited: noisy retrieval may derail multi-hop question answering, while outcome-only reinforcement learning provides credit signals that are too coarse to optimize intermediate steps. We propose EvalAct (Evaluate-as-Action), which converts implicit retrieval quality assessment into an explicit action and enforces a coupled Search-to-Evaluate protocol so that each retrieval is immediately followed by a structured evaluation score, yielding process signals aligned with the interaction trajectory. To leverage these signals, we introduce Process-Calibrated Advantage Rescaling (PCAR), a GRPO-based optimization method that rescales advantages at the segment level according to evaluation scores, emphasizing reliable segments while updating uncertain ones conservatively. Experiments on seven open-domain QA benchmarks show that EvalAct achieves the best average accuracy, with the largest gains on multi-hop tasks, and ablations verify that the explicit evaluation loop drives the primary improvements while PCAR provides consistent additional benefits.

Toxicity remains a leading cause of early-stage drug development failure. Despite advances in molecular design and property prediction, the task of molecular toxicity repair - generating structurally valid molecular alternatives with reduced toxicity - has not yet been systematically defined or benchmarked. To fill this gap, we introduce ToxiMol, the first benchmark task for general-purpose Multimodal Large Language Models (MLLMs) focused on molecular toxicity repair. We construct a standardized dataset covering 11 primary tasks and 560 representative toxic molecules spanning diverse mechanisms and granularities. We design a prompt annotation pipeline with mechanism-aware and task-adaptive capabilities, informed by expert toxicological knowledge. In parallel, we propose an automated evaluation framework, ToxiEval, which integrates toxicity endpoint prediction, synthetic accessibility, drug-likeness, and structural similarity into a high-throughput evaluation chain for repair success. We systematically assess nearly 30 mainstream general-purpose MLLMs and design multiple ablation studies to analyze key factors such as evaluation criteria, candidate diversity, and failure attribution. Experimental results show that although current MLLMs still face significant challenges on this task, they begin to demonstrate promising capabilities in toxicity understanding, semantic constraint adherence, and structure-aware molecule editing.

How can we evaluate whether frontier AI systems recognize child-safety risks before they escalate into explicit harm? Existing child safety evaluations focus on child sexual abuse material, yet many child-safety failures begin earlier: in model assistance that helps adults manipulate, impersonate, profile, or isolate minors, and in model responses that deepen children's emotional dependence on AI systems rather than redirecting them toward human support. We introduce CAREBench (Child AI Risk Evaluation), a benchmark to assess such upstream child-safety risks in language models. CAREBench contains 500 prompts spanning twelve risk categories, including grooming and relationship engineering, deception and impersonation, surveillance and privacy, sextortion and sexual abuse, AI anthropomorphization, emotional dependency, and mental illness sensitivity. Developed with response annotations from parents and clinicians, the benchmark excludes explicit abuse material and imagery; instead, it evaluates whether models recognize, refuse, de-escalate, or redirect risky interactions before harm becomes overt. Evaluating seven frontier models on our benchmark, we find failure rates ranging from 2% to 58%, with failure patterns that vary across risk categories. CAREBench provides a responsibly scoped evaluation for LLM developers to identify and close gaps in child safety policies.

Large Language Models (LLMs) are increasingly used for clinical decision support, where hallucinations and unsafe suggestions may pose direct risks to patient safety. These risks are particularly challenging as they often manifest as subtle clinical errors that evade detection by generic metrics, while expert-authored fine-grained rubrics remain costly to construct and difficult to scale. In this paper, we propose a retrieval-augmented multi-agent framework designed to automate the generation of instance-specific evaluation rubrics. Our approach grounds evaluation in authoritative medical evidence by decomposing retrieved content into atomic facts and synthesizing them with user interaction constraints to form verifiable, fine-grained evaluation criteria. Evaluated on HealthBench, our framework achieves a Clinical Intent Alignment (CIA) score of 60.12%, a statistically significant improvement over the GPT-4o baseline (55.16%). In discriminative tests, our rubrics yield a mean score delta (μ_Δ = 8.658) and an AUROC of 0.977, nearly doubling the quality separation achieved by GPT-4o baseline (4.972). Beyond evaluation, our rubrics effectively guide response refinement, improving quality by 9.2% (from 59.0% to 68.2%). This provides a scalable and transparent foundation for both evaluating and improving medical LLMs. The code is available at https://anonymous.4open.science/r/Automated-Rubric-Generation-AF3C/.

Recent advances in large language models (LLMs) have led to their extensive global deployment, and ensuring their safety calls for comprehensive and multilingual toxicity evaluations. However, existing toxicity benchmarks are overwhelmingly focused on English, posing serious risks to deploying LLMs in other languages. We address this by introducing PolygloToxicityPrompts (PTP), the first large-scale multilingual toxicity evaluation benchmark of 425K naturally occurring prompts spanning 17 languages. We overcome the scarcity of naturally occurring toxicity in web-text and ensure coverage across languages with varying resources by automatically scraping over 100M web-text documents. Using PTP, we investigate research questions to study the impact of model size, prompt language, and instruction and preference-tuning methods on toxicity by benchmarking over 60 LLMs. Notably, we find that toxicity increases as language resources decrease or model size increases. Although instruction- and preference-tuning reduce toxicity, the choice of preference-tuning method does not have any significant impact. Our findings shed light on crucial shortcomings of LLM safeguarding and highlight areas for future research.

Large language models (LLMs) have emerged as powerful tools for analyzing complex datasets. Recent studies demonstrate their potential to generate useful, personalized responses when provided with patient-specific health information that encompasses lifestyle, biomarkers, and context. As LLM-driven health applications are increasingly adopted, rigorous and efficient one-sided evaluation methodologies are crucial to ensure response quality across multiple dimensions, including accuracy, personalization and safety. Current evaluation practices for open-ended text responses heavily rely on human experts. This approach introduces human factors and is often cost-prohibitive, labor-intensive, and hinders scalability, especially in complex domains like healthcare where response assessment necessitates domain expertise and considers multifaceted patient data. In this work, we introduce Adaptive Precise Boolean rubrics: an evaluation framework that streamlines human and automated evaluation of open-ended questions by identifying gaps in model responses using a minimal set of targeted rubrics questions. Our approach is based on recent work in more general evaluation settings that contrasts a smaller set of complex evaluation targets with a larger set of more precise, granular targets answerable with simple boolean responses. We validate this approach in metabolic health, a domain encompassing diabetes, cardiovascular disease, and obesity. Our results demonstrate that Adaptive Precise Boolean rubrics yield higher inter-rater agreement among expert and non-expert human evaluators, and in automated assessments, compared to traditional Likert scales, while requiring approximately half the evaluation time of Likert-based methods. This enhanced efficiency, particularly in automated evaluation and non-expert contributions, paves the way for more extensive and cost-effective evaluation of LLMs in health.

Large language models (LM) generate remarkably fluent text and can be efficiently adapted across NLP tasks. Measuring and guaranteeing the quality of generated text in terms of safety is imperative for deploying LMs in the real world; to this end, prior work often relies on automatic evaluation of LM toxicity. We critically discuss this approach, evaluate several toxicity mitigation strategies with respect to both automatic and human evaluation, and analyze consequences of toxicity mitigation in terms of model bias and LM quality. We demonstrate that while basic intervention strategies can effectively optimize previously established automatic metrics on the RealToxicityPrompts dataset, this comes at the cost of reduced LM coverage for both texts about, and dialects of, marginalized groups. Additionally, we find that human raters often disagree with high automatic toxicity scores after strong toxicity reduction interventions -- highlighting further the nuances involved in careful evaluation of LM toxicity.

Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.

Chemical reasoning inherently integrates visual, textual, and symbolic modalities, yet existing benchmarks rarely capture this complexity, often relying on simple image-text pairs with limited chemical semantics. As a result, the actual ability of Multimodal Large Language Models (MLLMs) to process and integrate chemically meaningful information across modalities remains unclear. We introduce ChemVTS-Bench, a domain-authentic benchmark designed to systematically evaluate the Visual-Textual-Symbolic (VTS) reasoning abilities of MLLMs. ChemVTS-Bench contains diverse and challenging chemical problems spanning organic molecules, inorganic materials, and 3D crystal structures, with each task presented in three complementary input modes: (1) visual-only, (2) visual-text hybrid, and (3) SMILES-based symbolic input. This design enables fine-grained analysis of modality-dependent reasoning behaviors and cross-modal integration. To ensure rigorous and reproducible evaluation, we further develop an automated agent-based workflow that standardizes inference, verifies answers, and diagnoses failure modes. Extensive experiments on state-of-the-art MLLMs reveal that visual-only inputs remain challenging, structural chemistry is the hardest domain, and multimodal fusion mitigates but does not eliminate visual, knowledge-based, or logical errors, highlighting ChemVTS-Bench as a rigorous, domain-faithful testbed for advancing multimodal chemical reasoning. All data and code will be released to support future research.

Multimodal Large Language Models (MLLMs) excel at recognizing individual visual elements and reasoning over simple linear diagrams. However, when faced with complex topological structures involving branching paths, converging flows, and cyclic dependencies, their reasoning capabilities degrade sharply, even on tasks as basic as counting endpoints. Existing benchmarks fail to probe this gap, focusing on semantic comprehension rather than structural reasoning. We introduce ReactBench, a benchmark that reveals fundamental limitations in structural reasoning through chemical reaction diagrams. These real-world scientific diagrams offer an ideal testbed because they naturally span diverse structures from linear chains to cyclic graphs, while requiring both precise local recognition and coherent global reasoning. Our benchmark comprises 1,618 expert-annotated QA pairs across four hierarchical task dimensions. Extensive evaluation across 17 MLLMs reveals a significant performance gap exceeding 30% between anchor-based tasks and holistic structural reasoning tasks. Controlled ablations confirm this bottleneck lies in reasoning, not perception. These findings expose a fundamental deficit in structural understanding and establish directions for advancing visual reasoning.

Large Language Models (LLMs) have demonstrated great potential as generalist assistants, showcasing powerful task understanding and problem-solving capabilities. To deploy LLMs as AI assistants, it is crucial that these models exhibit desirable behavioral traits, such as non-toxicity and resilience against jailbreak attempts. Current methods for detoxification or preventing jailbreaking usually involve Supervised Fine-Tuning (SFT) or Reinforcement Learning from Human Feedback (RLHF), which requires finetuning billions of parameters through gradient descent with substantial computation cost. Furthermore, models modified through SFT and RLHF may deviate from the pretrained models, potentially leading to a degradation in foundational LLM capabilities. In this paper, we observe that surprisingly, directly editing a small subset of parameters can effectively modulate specific behaviors of LLMs, such as detoxification and resistance to jailbreaking. Specifically, for a behavior that we aim to avoid, we employ a linear classifier, which we term the behavior probe, to classify binary behavior labels within the hidden state space of the LLM. Using this probe, we introduce an algorithm to identify a critical subset of LLM parameters that significantly influence this targeted behavior. Then we directly edit these selected parameters by shifting them towards the behavior probe. Such a direct parameter editing method necessitates only inference-level computational resources. Experiments demonstrate that in the representative detoxification task, our approach achieves reductions of up to 90.0\% in toxicity on the RealToxicityPrompts dataset and 49.2\% on ToxiGen, while maintaining the LLM's general capabilities in areas such as common sense, question answering, and mathematics. Our code is available at https://github.com/lucywang720/model-surgery.

Web agents act through long interaction sequences, yet existing benchmarks evaluate only terminal success, discarding all process information and offering little guidance on improvement. In this work, we conduct a process-level analysis of web agents. We introduce WebStep, a benchmark of 1,800 task instances with controlled difficulty and automatic semantic state tracking. Each website exposes a deterministic semantic MDP alongside the GUI: the agent operates on the interface, while the environment records high-level states and transitions in the background, enabling fine-grained analysis without manual annotation. Based on the semantic trajectory, we first show that process metrics reveal differences invisible to outcome evaluation: three agents whose success rates cluster within 31-33% diverge in exploration reach versus execution accuracy. Then, decomposing by skill characterizes the nature of these differences, exposing opposite per-skill rankings hidden within the same website: e.g., on Housing, OpenAI CUA outperforms Qwen3.5 by 23.7% on commit actions yet underperforms it by 15.6% on filtering, pinpointing a concrete skill to improve even within a domain. Bifurcation analysis further localizes the decisive error that loses the task and shows that this error is agent-specific rather than shared. Finally, these differences widen as tasks grow harder: success rate is similar on easy tasks but separates sharply as exploration becomes more demanding. Our process-level analysis opens a new avenue in web agent evaluation, providing fine-grained and actionable insight into where and how each agent should be improved.

Benchmarks are pivotal in driving AI progress, and invalid benchmark questions frequently undermine their reliability. Manually identifying and correcting errors among thousands of benchmark questions is not only infeasible but also a critical bottleneck for reliable evaluation. In this work, we introduce a framework for systematic benchmark revision that leverages statistical analysis of response patterns to flag potentially invalid questions for further expert review. Our approach builds on a core assumption commonly used in AI evaluations that the mean score sufficiently summarizes model performance. This implies a unidimensional latent construct underlying the measurement experiment, yielding expected ranges for various statistics for each item. When empirically estimated values for these statistics fall outside the expected range for an item, the item is more likely to be problematic. Across nine widely used benchmarks, our method guides expert review to identify problematic questions with up to 84\% precision. In addition, we introduce an LLM-judge first pass to review questions, further reducing human effort. Together, these components provide an efficient and scalable framework for systematic benchmark revision.

Large Language Models (LLMs) are powerful text generators, yet they can produce toxic or harmful content even when given seemingly harmless prompts. This presents a serious safety challenge and can cause real-world harm. Toxicity is often subtle and context-dependent, making it difficult to detect at the token level or through coarse sentence-level signals. Moreover, efforts to mitigate toxicity often face a trade-off between safety and the coherence, or fluency of the generated text. In this work, we present a targeted subspace intervention strategy for identifying and suppressing hidden toxic patterns from underlying model representations, while preserving overall ability to generate safe fluent content. On the RealToxicityPrompts, our method achieves strong mitigation performance compared to existing baselines, with minimal impact on inference complexity. Across multiple LLMs, our approach reduces toxicity of state-of-the-art detoxification systems by 8-20%, while maintaining comparable fluency. Through extensive quantitative and qualitative analyses, we show that our approach achieves effective toxicity reduction without impairing generative performance, consistently outperforming existing baselines.

Deep research systems are widely used for multi-step web research, analysis, and cross-source synthesis, yet their evaluation remains challenging. Existing benchmarks often require annotation-intensive task construction, rely on static evaluation dimensions, or fail to reliably verify facts when citations are missing. To bridge these gaps, we introduce DeepResearchEval, an automated framework for deep research task construction and agentic evaluation. For task construction, we propose a persona-driven pipeline generating realistic, complex research tasks anchored in diverse user profiles, applying a two-stage filter Task Qualification and Search Necessity to retain only tasks requiring multi-source evidence integration and external retrieval. For evaluation, we propose an agentic pipeline with two components: an Adaptive Point-wise Quality Evaluation that dynamically derives task-specific evaluation dimensions, criteria, and weights conditioned on each generated task, and an Active Fact-Checking that autonomously extracts and verifies report statements via web search, even when citations are missing.

Agentic systems are evaluated on benchmarks where agents interact with environments to solve tasks. Most papers report a pass@1 score computed from a single run per task, assuming this gives a reliable performance estimate. We test this assumption by collecting 60,000 agentic trajectories on SWE-Bench-Verified, spanning three models and two scaffolds. We find substantial variance: single-run pass@1 estimates vary by 2.2 to 6.0 percentage points depending on which run is selected, with standard deviations exceeding 1.5 percentage points even at temperature 0. This variance has critical implications: reported improvements of 2--3 percentage points may reflect evaluation noise rather than genuine algorithmic progress. Through token-level analysis, we show that trajectories diverge early, often within the first few percent of tokens, and that these small differences cascade into different solution strategies. To enable reliable evaluation of agentic systems, we recommend three concrete practices: (1) estimate pass@1 from multiple independent runs per task, especially when measuring small improvements, (2) use statistical power analysis to determine the number of runs needed to detect expected effect sizes, and (3) consider metrics like pass@k (optimistic bound) and pass^k (pessimistic bound) with k>1 to better characterize the full performance envelope. While these practices increase evaluation cost, they are essential for distinguishing genuine scientific progress from statistical noise.

The common toxicity and societal bias in contents generated by large language models (LLMs) necessitate strategies to reduce harm. Present solutions often demand white-box access to the model or substantial training, which is impractical for cutting-edge commercial LLMs. Moreover, prevailing prompting methods depend on external tool feedback and fail to simultaneously lessen toxicity and bias. Motivated by social psychology principles, we propose a novel strategy named perspective-taking prompting (\textsc{PeT)} that inspires LLMs to integrate diverse human perspectives and self-regulate their responses. This self-correction mechanism can significantly diminish toxicity (up to 89%) and bias (up to 73%) in LLMs' responses. Rigorous evaluations and ablation studies are conducted on two commercial LLMs (ChatGPT and GLM) and three open-source LLMs, revealing PeT's superiority in producing less harmful responses, outperforming five strong baselines.

Automated scoring engines are increasingly being used to score the free-form text responses that students give to questions. Such engines are not designed to appropriately deal with responses that a human reader would find alarming such as those that indicate an intention to self-harm or harm others, responses that allude to drug abuse or sexual abuse or any response that would elicit concern for the student writing the response. Our neural network models have been designed to help identify these anomalous responses from a large collection of typical responses that students give. The responses identified by the neural network can be assessed for urgency, severity, and validity more quickly by a team of reviewers than otherwise possible. Given the anomalous nature of these types of responses, our goal is to maximize the chance of flagging these responses for review given the constraint that only a fixed percentage of responses can viably be assessed by a team of reviewers.

Scaling test-time computation, or affording a generator large language model (LLM) extra compute during inference, typically employs the help of external non-generative evaluators (i.e., reward models). Concurrently, LLM-judges, models trained to generate evaluations and critiques (explanations) in natural language, are becoming increasingly popular in automatic evaluation. Despite judge empirical successes, their effectiveness as evaluators in test-time scaling settings is largely unknown. In this paper, we introduce the Judge Evaluation for Test-Time Scaling (JETTS) benchmark, which evaluates judge performance in three domains (math reasoning, code generation, and instruction following) under three task settings: response reranking, step-level beam search, and critique-based response refinement. We evaluate 10 different judge models (7B-70B parameters) for 8 different base generator models (6.7B-72B parameters). Our benchmark shows that while judges are competitive with outcome reward models in reranking, they are consistently worse than process reward models in beam search procedures. Furthermore, though unique to LLM-judges, their natural language critiques are currently ineffective in guiding the generator towards better responses.

Despite remarkable advances that large language models have achieved in chatbots, maintaining a non-toxic user-AI interactive environment has become increasingly critical nowadays. However, previous efforts in toxicity detection have been mostly based on benchmarks derived from social media content, leaving the unique challenges inherent to real-world user-AI interactions insufficiently explored. In this work, we introduce ToxicChat, a novel benchmark based on real user queries from an open-source chatbot. This benchmark contains the rich, nuanced phenomena that can be tricky for current toxicity detection models to identify, revealing a significant domain difference compared to social media content. Our systematic evaluation of models trained on existing toxicity datasets has shown their shortcomings when applied to this unique domain of ToxicChat. Our work illuminates the potentially overlooked challenges of toxicity detection in real-world user-AI conversations. In the future, ToxicChat can be a valuable resource to drive further advancements toward building a safe and healthy environment for user-AI interactions.

The chemical reaction recommendation is to select proper reaction condition parameters for chemical reactions, which is pivotal to accelerating chemical science. With the rapid development of large language models (LLMs), there is growing interest in leveraging their reasoning and planning capabilities for reaction condition recommendation. Despite their success, existing methods rarely explain the rationale behind the recommended reaction conditions, limiting their utility in high-stakes scientific workflows. In this work, we propose ChemMAS, a multi-agent system that reframes condition prediction as an evidence-based reasoning task. ChemMAS decomposes the task into mechanistic grounding, multi-channel recall, constraint-aware agentic debate, and rationale aggregation. Each decision is backed by interpretable justifications grounded in chemical knowledge and retrieved precedents. Experiments show that ChemMAS achieves 20-35% gains over domain-specific baselines and outperforms general-purpose LLMs by 10-15% in Top-1 accuracy, while offering falsifiable, human-trustable rationales, which establishes a new paradigm for explainable AI in scientific discovery.

Current benchmarks for AI clinician systems, often based on multiple-choice exams or manual rubrics, fail to capture the depth, robustness, and safety required for real-world clinical practice. To address this, we introduce the GAPS framework, a multidimensional paradigm for evaluating Grounding (cognitive depth), Adequacy (answer completeness), Perturbation (robustness), and Safety. Critically, we developed a fully automated, guideline-anchored pipeline to construct a GAPS-aligned benchmark end-to-end, overcoming the scalability and subjectivity limitations of prior work. Our pipeline assembles an evidence neighborhood, creates dual graph and tree representations, and automatically generates questions across G-levels. Rubrics are synthesized by a DeepResearch agent that mimics GRADE-consistent, PICO-driven evidence review in a ReAct loop. Scoring is performed by an ensemble of large language model (LLM) judges. Validation confirmed our automated questions are high-quality and align with clinician judgment. Evaluating state-of-the-art models on the benchmark revealed key failure modes: performance degrades sharply with increased reasoning depth (G-axis), models struggle with answer completeness (A-axis), and they are highly vulnerable to adversarial perturbations (P-axis) as well as certain safety issues (S-axis). This automated, clinically-grounded approach provides a reproducible and scalable method for rigorously evaluating AI clinician systems and guiding their development toward safer, more reliable clinical practice.

While Vision-Language Models (VLMs) have demonstrated significant potential in chemical visual understanding, current models are predominantly optimized for direct visual question-answering tasks. This paradigm often results in "black-box" systems that fail to utilize the inherent capability of Large Language Models (LLMs) to infer underlying reaction mechanisms. In this work, we introduce ChemVLR, a chemical VLM designed to prioritize reasoning within the perception process. Unlike conventional chemical VLMs, ChemVLR analyzes visual inputs in a fine-grained manner by explicitly identifying granular chemical descriptors, such as functional groups, prior to generating answers. This approach ensures the production of explicit and interpretable reasoning paths for complex visual chemical problems. To facilitate this methodology, we implement a cross-modality reverse-engineering strategy, combined with a rigorous filtering pipeline, to curate a large-scale reasoning-and-captioning dataset comprising 760k high-quality samples across molecular and reaction tasks. Furthermore, we adopt a three-stage training framework that systemically builds model perception and reasoning capacity. Experiments demonstrate that ChemVLR achieves state-of-the-art (SOTA) performance, surpassing both leading proprietary models and domain-specific open-source baselines. We also provide comprehensive ablation studies to validate our training strategy and data generation designs. Code and model weights will be available at https://github.com/xxlllz/ChemVLR.

Detecting toxic content using language models is crucial yet challenging. While substantial progress has been made in English, toxicity detection in French remains underdeveloped, primarily due to the lack of culturally relevant, large-scale datasets. In this work, we introduce TOXIFRENCH, a new public benchmark of 53,622 French online comments, constructed via a semi-automated annotation pipeline that reduces manual labeling to only 10% through high-confidence LLM-based pre-annotation and human verification. Then, we benchmark a broad range of models and uncover a counterintuitive insight: Small Language Models (SLMs) outperform many larger models in robustness and generalization under the toxicity detection task. Motivated by this finding, we propose a novel Chain-of-Thought (CoT) fine-tuning strategy using a dynamic weighted loss that progressively emphasizes the model's final decision, significantly improving faithfulness. Our fine-tuned 4B model achieves state-of-the-art performance, improving its F1 score by 13% over its baseline and outperforming LLMs such as GPT-40 and Gemini-2.5. Further evaluation on a cross-lingual toxicity benchmark demonstrates strong multilingual ability, suggesting that our methodology can be effectively extended to other languages and safety-critical classification tasks.

Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. This is relevant for the chemical sciences, which face the problem of small and diverse datasets that are frequently in the form of text. LLMs have shown promise in addressing these issues and are increasingly being harnessed to predict chemical properties, optimize reactions, and even design and conduct experiments autonomously. However, we still have only a very limited systematic understanding of the chemical reasoning capabilities of LLMs, which would be required to improve models and mitigate potential harms. Here, we introduce "ChemBench," an automated framework designed to rigorously evaluate the chemical knowledge and reasoning abilities of state-of-the-art LLMs against the expertise of human chemists. We curated more than 7,000 question-answer pairs for a wide array of subfields of the chemical sciences, evaluated leading open and closed-source LLMs, and found that the best models outperformed the best human chemists in our study on average. The models, however, struggle with some chemical reasoning tasks that are easy for human experts and provide overconfident, misleading predictions, such as about chemicals' safety profiles. These findings underscore the dual reality that, although LLMs demonstrate remarkable proficiency in chemical tasks, further research is critical to enhancing their safety and utility in chemical sciences. Our findings also indicate a need for adaptations to chemistry curricula and highlight the importance of continuing to develop evaluation frameworks to improve safe and useful LLMs.

Perception of toxicity evolves over time and often differs between geographies and cultural backgrounds. Similarly, black-box commercially available APIs for detecting toxicity, such as the Perspective API, are not static, but frequently retrained to address any unattended weaknesses and biases. We evaluate the implications of these changes on the reproducibility of findings that compare the relative merits of models and methods that aim to curb toxicity. Our findings suggest that research that relied on inherited automatic toxicity scores to compare models and techniques may have resulted in inaccurate findings. Rescoring all models from HELM, a widely respected living benchmark, for toxicity with the recent version of the API led to a different ranking of widely used foundation models. We suggest caution in applying apples-to-apples comparisons between studies and lay recommendations for a more structured approach to evaluating toxicity over time. Code and data are available at https://github.com/for-ai/black-box-api-challenges.

While large neural-based conversational models have become increasingly proficient dialogue agents, recent work has highlighted safety issues with these systems. For example, these systems can be goaded into generating toxic content, which often perpetuates social biases or stereotypes. We investigate a retrieval-based method for reducing bias and toxicity in responses from chatbots. It uses in-context learning to steer a model towards safer generations. Concretely, to generate a response to an unsafe dialogue context, we retrieve demonstrations of safe responses to similar dialogue contexts. We find our method performs competitively with strong baselines without requiring training. For instance, using automatic evaluation, we find our best fine-tuned baseline only generates safe responses to unsafe dialogue contexts from DiaSafety 4.04% more than our approach. Finally, we also propose a re-ranking procedure which can further improve response safeness.

Large Reasoning Models (LRMs) improve answer quality through explicit chain-of-thought, yet this very capability introduces new safety risks: harmful content can be subtly injected, surface gradually, or be justified by misleading rationales within the reasoning trace. Existing safety evaluations, however, primarily focus on output-level judgments and rarely capture these dynamic risks along the reasoning process. In this paper, we present SafeRBench, the first benchmark that assesses LRM safety end-to-end -- from inputs and intermediate reasoning to final outputs. (1) Input Characterization: We pioneer the incorporation of risk categories and levels into input design, explicitly accounting for affected groups and severity, and thereby establish a balanced prompt suite reflecting diverse harm gradients. (2) Fine-Grained Output Analysis: We introduce a micro-thought chunking mechanism to segment long reasoning traces into semantically coherent units, enabling fine-grained evaluation across ten safety dimensions. (3) Human Safety Alignment: We validate LLM-based evaluations against human annotations specifically designed to capture safety judgments. Evaluations on 19 LRMs demonstrate that SafeRBench enables detailed, multidimensional safety assessment, offering insights into risks and protective mechanisms from multiple perspectives.

Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models for tasks such as reaction product prediction rarely abide by this most basic constraint. In this work, we recast the problem of reaction prediction as a problem of electron redistribution using the modern deep generative framework of flow matching. Our model, FlowER, overcomes limitations inherent in previous approaches by enforcing exact mass conservation, thereby resolving hallucinatory failure modes, recovering mechanistic reaction sequences for unseen substrate scaffolds, and generalizing effectively to out-of-domain reaction classes with extremely data-efficient fine-tuning. FlowER additionally enables estimation of thermodynamic or kinetic feasibility and manifests a degree of chemical intuition in reaction prediction tasks. This inherently interpretable framework represents a significant step in bridging the gap between predictive accuracy and mechanistic understanding in data-driven reaction outcome prediction.

As language models shift from single-shot answer generation toward multi-step reasoning that retrieves and consumes evidence mid-inference, evaluating the role of individual retrieved items becomes more important. Existing RAG evaluation typically targets final-answer quality, citation faithfulness, or answer-level attribution, but none of these directly targets the intervention-based, per-evidence-item utility view we study here. We introduce CUE-R, a lightweight intervention-based framework for measuring per-evidence-item operational utility in single-shot RAG using shallow observable retrieval-use traces. CUE-R perturbs individual evidence items via REMOVE, REPLACE, and DUPLICATE operators, then measures changes along three utility axes (correctness, proxy-based grounding faithfulness, and confidence error) plus a trace-divergence signal. We also outline an operational evidence-role taxonomy for interpreting intervention outcomes. Experiments on HotpotQA and 2WikiMultihopQA with Qwen-3 8B and GPT-5.2 reveal a consistent pattern: REMOVE and REPLACE substantially harm correctness and grounding while producing large trace shifts, whereas DUPLICATE is often answer-redundant yet not fully behaviorally neutral. A zero-retrieval control confirms that these effects arise from degradation of meaningful retrieval. A two-support ablation further shows that multi-hop evidence items can interact non-additively: removing both supports harms performance far more than either single removal. Our results suggest that answer-only evaluation misses important evidence effects and that intervention-based utility analysis is a practical complement for RAG evaluation.

The automatic evaluation of instruction following typically involves using large language models (LLMs) to assess response quality. However, there is a lack of comprehensive evaluation of these LLM-based evaluators across two dimensions: the base LLMs and the evaluation protocols. Therefore, we present a thorough meta-evaluation of instruction following, including 25 base LLMs and 15 recently proposed evaluation protocols, on 4 human-annotated datasets, assessing the evaluation accuracy of the LLM-evaluators. Our evaluation allows us to identify the best-performing base LLMs and evaluation protocols with a high degree of robustness. Moreover, our large-scale evaluation reveals: (1) Base LLM performance ranking remains largely consistent across evaluation protocols, with less capable LLMs showing greater improvement from protocol enhancements; (2) Robust evaluation of evaluation protocols requires many base LLMs with varying capability levels, as protocol effectiveness can depend on the base LLM used; (3) Evaluation results on different datasets are not always consistent, so a rigorous evaluation requires multiple datasets with distinctive features. We release our meta-evaluation suite ReIFE, which provides the codebase and evaluation result collection for more than 500 LLM-evaluator configurations, to support future research in instruction-following evaluation.

In large language model (LLM) pretraining, data quality is believed to determine model quality. In this paper, we re-examine the notion of "quality" from the perspective of pre- and post-training co-design. Specifically, we explore the possibility that pre-training on more toxic data can lead to better control in post-training, ultimately decreasing a model's output toxicity. First, we use a toy experiment to study how data composition affects the geometry of features in the representation space. Next, through controlled experiments with Olmo-1B models trained on varying ratios of clean and toxic data, we find that the concept of toxicity enjoys a less entangled linear representation as the proportion of toxic data increases. Furthermore, we show that although toxic data increases the generational toxicity of the base model, it also makes the toxicity easier to remove. Evaluations on Toxigen and Real Toxicity Prompts demonstrate that models trained on toxic data achieve a better trade-off between reducing generational toxicity and preserving general capabilities when detoxifying techniques such as inference-time intervention (ITI) are applied. Our findings suggest that, with post-training taken into account, bad data may lead to good models.

Human evaluation is critical for validating the performance of text-to-image generative models, as this highly cognitive process requires deep comprehension of text and images. However, our survey of 37 recent papers reveals that many works rely solely on automatic measures (e.g., FID) or perform poorly described human evaluations that are not reliable or repeatable. This paper proposes a standardized and well-defined human evaluation protocol to facilitate verifiable and reproducible human evaluation in future works. In our pilot data collection, we experimentally show that the current automatic measures are incompatible with human perception in evaluating the performance of the text-to-image generation results. Furthermore, we provide insights for designing human evaluation experiments reliably and conclusively. Finally, we make several resources publicly available to the community to facilitate easy and fast implementations.

Artificial intelligence systems are increasingly deployed in biomedical research. However, current evaluation frameworks may inadequately assess their effectiveness as research collaborators. This rapid review examines benchmarking practices for AI systems in preclinical biomedical research. Three major databases and two preprint servers were searched from January 1, 2018 to October 31, 2025, identifying 14 benchmarks that assess AI capabilities in literature understanding, experimental design, and hypothesis generation. The results revealed that all current benchmarks assess isolated component capabilities, including data analysis quality, hypothesis validity, and experimental protocol design. However, authentic research collaboration requires integrated workflows spanning multiple sessions, with contextual memory, adaptive dialogue, and constraint propagation. This gap implies that systems excelling on component benchmarks may fail as practical research co-pilots. A process-oriented evaluation framework is proposed that addresses four critical dimensions absent from current benchmarks: dialogue quality, workflow orchestration, session continuity, and researcher experience. These dimensions are essential for evaluating AI systems as research co-pilots rather than as isolated task executors.

Large Language Models (LLMs) are widely used as proxies for human labelers in both training (Reinforcement Learning from AI Feedback) and large-scale response evaluation (LLM-as-a-judge). Alignment and evaluation are critical components in the development of reliable LLMs, and the choice of feedback protocol plays a central role in both but remains understudied. In this work, we show that the choice of feedback protocol for evaluation (absolute scores versus relative preferences) can significantly affect evaluation reliability and induce systematic biases. In the context of LLM-as-a-judge evaluation, we show that pairwise protocols are more vulnerable to distracted evaluation. Generator models can exploit spurious attributes (or distractor features) favored by the LLM judge, resulting in inflated scores for lower-quality outputs. We find that absolute scoring is more robust to such manipulation, producing judgments that better reflect response quality and are less influenced by distractor features. Our results demonstrate that generator models can flip preferences by embedding distractor features, skewing LLM-as-a-judge comparisons and leading to inaccurate conclusions about model quality in benchmark evaluations. Pairwise preferences flip in about 35% of the cases, compared to only 9% for absolute scores. We offer recommendations for choosing feedback protocols based on dataset characteristics and evaluation objectives.

Olympiad-level benchmarks in mathematics and physics are crucial testbeds for advanced AI reasoning, but chemistry, with its unique multimodal symbolic language, has remained an open challenge. We introduce ChemO, a new benchmark built from the International Chemistry Olympiad (IChO) 2025. ChemO features two key innovations for automated assessment: Assessment-Equivalent Reformulation (AER), which converts problems requiring visual outputs (e.g., drawing molecules) into computationally tractable formats, and Structured Visual Enhancement (SVE), a diagnostic mechanism to disentangle a model's visual perception capabilities from its core chemical reasoning. To tackle this benchmark, we propose ChemLabs, a hierarchical multi-agent framework that mimics human expert collaboration through specialized agents for problem decomposition, perception, reasoning, and auditing. Experiments on state-of-the-art multimodal models demonstrate that combining SVE with our multi-agent system yields dramatic performance gains. Our top configuration achieves a score of 93.6 out of 100, surpassing an estimated human gold medal threshold and establishing a new state-of-the-art in automated chemical problem-solving. ChemO Dataset: https://huggingface.co/datasets/IDEA-AI4SCI/ChemO

The discourse around toxicity and LLMs in NLP largely revolves around detection tasks. This work shifts the focus to evaluating LLMs' reasoning about toxicity -- from their explanations that justify a stance -- to enhance their trustworthiness in downstream tasks. Despite extensive research on explainability, it is not straightforward to adopt existing methods to evaluate free-form toxicity explanation due to their over-reliance on input text perturbations, among other challenges. To account for these, we propose a novel, theoretically-grounded multi-dimensional criterion, Human-Aligned Faithfulness (HAF), that measures the extent to which LLMs' free-form toxicity explanations align with those of a rational human under ideal conditions. We develop six metrics, based on uncertainty quantification, to comprehensively evaluate \haf of LLMs' toxicity explanations with no human involvement, and highlight how "non-ideal" the explanations are. We conduct several experiments on three Llama models (of size up to 70B) and an 8B Ministral model on five diverse toxicity datasets. Our results show that while LLMs generate plausible explanations to simple prompts, their reasoning about toxicity breaks down when prompted about the nuanced relations between the complete set of reasons, the individual reasons, and their toxicity stances, resulting in inconsistent and nonsensical responses. We open-source our code and LLM-generated explanations at https://github.com/uofthcdslab/HAF.

Adverse Drug Reactions (ADRs) from psychiatric medications are the leading cause of hospitalizations among mental health patients. With healthcare systems and online communities facing limitations in resolving ADR-related issues, Large Language Models (LLMs) have the potential to fill this gap. Despite the increasing capabilities of LLMs, past research has not explored their capabilities in detecting ADRs related to psychiatric medications or in providing effective harm reduction strategies. To address this, we introduce the Psych-ADR benchmark and the Adverse Drug Reaction Response Assessment (ADRA) framework to systematically evaluate LLM performance in detecting ADR expressions and delivering expert-aligned mitigation strategies. Our analyses show that LLMs struggle with understanding the nuances of ADRs and differentiating between types of ADRs. While LLMs align with experts in terms of expressed emotions and tone of the text, their responses are more complex, harder to read, and only 70.86% aligned with expert strategies. Furthermore, they provide less actionable advice by a margin of 12.32% on average. Our work provides a comprehensive benchmark and evaluation framework for assessing LLMs in strategy-driven tasks within high-risk domains.

Automating AI research holds immense potential for accelerating scientific progress, yet current AI agents struggle with the complexities of rigorous, end-to-end experimentation. We introduce EXP-Bench, a novel benchmark designed to systematically evaluate AI agents on complete research experiments sourced from influential AI publications. Given a research question and incomplete starter code, EXP-Bench challenges AI agents to formulate hypotheses, design and implement experimental procedures, execute them, and analyze results. To enable the creation of such intricate and authentic tasks with high-fidelity, we design a semi-autonomous pipeline to extract and structure crucial experimental details from these research papers and their associated open-source code. With the pipeline, EXP-Bench curated 461 AI research tasks from 51 top-tier AI research papers. Evaluations of leading LLM-based agents, such as OpenHands and IterativeAgent on EXP-Bench demonstrate partial capabilities: while scores on individual experimental aspects such as design or implementation correctness occasionally reach 20-35%, the success rate for complete, executable experiments was a mere 0.5%. By identifying these bottlenecks and providing realistic step-by-step experiment procedures, EXP-Bench serves as a vital tool for future AI agents to improve their ability to conduct AI research experiments. EXP-Bench is open-sourced at https://github.com/Just-Curieous/Curie/tree/main/benchmark/exp_bench.

Current embodied VLM evaluation relies on static, expert-defined, manually annotated benchmarks that exhibit severe redundancy and coverage imbalance. This labor intensive paradigm drains computational and annotation resources, inflates costs, and distorts model rankings, ultimately stifling iterative development. To address this, we propose Agentic Automatic Evaluation (A2Eval), the first agentic framework that automates benchmark curation and evaluation through two collaborative agents. The Data Agent autonomously induces capability dimensions and assembles a balanced, compact evaluation suite, while the Eval Agent synthesizes and validates executable evaluation pipelines, enabling fully autonomous, high-fidelity assessment. Evaluated across 10 benchmarks and 13 models, A2Eval compresses evaluation suites by 85%, reduces overall computational costs by 77%, and delivers a 4.6x speedup while preserving evaluation quality. Crucially, A2Eval corrects systematic ranking biases, improves human alignment to Spearman's rho=0.85, and maintains high ranking fidelity (Kendall's tau=0.81), establishing a new standard for high-fidelity, low-cost embodied assessment. Our code and data will be public soon.

Hampering the interpretation of benchmark scores, evaluation data contamination has become a growing concern in the evaluation of LLMs, and an active area of research studies its effects. While evaluation data contamination is easily understood intuitively, it is surprisingly difficult to define precisely which samples should be considered contaminated and, consequently, how it impacts benchmark scores. We propose that these questions should be addressed together and that contamination metrics can be assessed based on whether models benefit from the examples they mark contaminated. We propose a novel analysis method called ConTAM, and show with a large scale survey of existing and novel n-gram based contamination metrics across 13 benchmarks and 7 models from 2 different families that ConTAM can be used to better understand evaluation data contamination and its effects. We find that contamination may have a much larger effect than reported in recent LLM releases and benefits models differently at different scales. We also find that considering only the longest contaminated substring provides a better signal than considering a union of all contaminated substrings, and that doing model and benchmark specific threshold analysis greatly increases the specificity of the results. Lastly, we investigate the impact of hyperparameter choices, finding that, among other things, both using larger values of n and disregarding matches that are infrequent in the pre-training data lead to many false negatives. With ConTAM, we provide a method to empirically ground evaluation data contamination metrics in downstream effects. With our exploration, we shed light on how evaluation data contamination can impact LLMs and provide insight into the considerations important when doing contamination analysis. We end our paper by discussing these in more detail and providing concrete suggestions for future work.

Front-end web code has become a core product surface for every frontier LLM release, yet evaluating these interactive applications at development speed remains costly because human-judged leaderboards like Arena do not scale. Existing automated proxies typically lean on reference implementations, test suites, or rigid checklists, and tend to miss the reasoned synthesis a human reviewer performs over a live session. We articulate a new evaluation regime that is simultaneously reference-free, autonomously driven, and holistically reasoned, and instantiate it through two artifacts. \dataname is an 11-domain, 54-leaf, 1,000-query WebDev benchmark spanning both static-presentation and interactive-application tasks, balanced across three difficulty tiers and three target-language groups, with briefs rewritten to resist recall from circulated prompts. \framename, grounded in Flavell's metacognitive monitoring, separates evidence accumulation from judgment across three stages: Static Perception forms a first impression from passive observation; Agent-Driven Interaction explores the application autonomously while capturing continuous screen video, audio, and per-step screenshots; Dynamic Scoring issues holistic functionality and aesthetics verdicts with structured failure attribution only after the evidence chain is complete. On \dataname, \framename aligns closely with expert human ratings while surfacing substantial headroom across 13 frontier LLMs on interactive web generation. \noindenthttps://anonymous.4open.science/r/Cookie-3CE/

Text detoxification has the potential to mitigate the harms of toxicity by rephrasing text to remove offensive meaning, but subtle toxicity remains challenging to tackle. We introduce MaRCo, a detoxification algorithm that combines controllable generation and text rewriting methods using a Product of Experts with autoencoder language models (LMs). MaRCo uses likelihoods under a non-toxic LM (expert) and a toxic LM (anti-expert) to find candidate words to mask and potentially replace. We evaluate our method on several subtle toxicity and microaggressions datasets, and show that it not only outperforms baselines on automatic metrics, but MaRCo's rewrites are preferred 2.1 times more in human evaluation. Its applicability to instances of subtle toxicity is especially promising, demonstrating a path forward for addressing increasingly elusive online hate.

Multimodal Large Language Models (MLLMs) are increasingly deployed in human-facing roles where personality perception is critical, yet existing benchmarks evaluate this capability solely on numerical Big Five score prediction, leaving open whether models truly perceive personality through behavioral understanding or merely prejudge through superficial pattern matching. We address this gap with three contributions. (i) A new task: we formalize Grounded Personality Reasoning (GPR), which requires MLLMs to anchor each Big Five rating in observable evidence through a chain of rating, reasoning, and grounding. (ii) A new dataset: we release MM-OCEAN (1,104 videos, 5,320 MCQs), produced by a multi-agent pipeline with human verification, with timestamped behavioral observations, evidence-grounded trait analyses, and seven categories of cue-grounding MCQs. (iii) Benchmark and analysis: we design a three-tier evaluation (rating, reasoning, grounding) plus four sample-level failure-mode metrics: Prejudice Rate (PR), Confabulation Rate (CR), Integration-failure Rate (IR), and Holistic-grounding Rate (HR), and benchmark 27 MLLMs (13 closed, 14 open). The analysis uncovers a striking Prejudice Gap: across the field, 51% of correct ratings are not grounded in retrieved cues, and the Holistic-Grounding Rate spans only 0-33.5%. These findings expose a disconnect between getting the right score and reasoning for the right reason, charting a roadmap for grounded social cognition in MLLMs.

The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining intermediate interactions between reactants, as well as for identifying final products. It is shown that even a small number of components can lead to a large number of final and intermediate products. Through concrete calculations, a correlation is established between the number of possible chemical equations and the number of reactants. A methodology is proposed for computing all possible chemical equations within a reaction system for arbitrary component ratios, enabling the derivation of all feasible chemical reactions. Additionally, a method is developed for calculating the chemical composition for a fixed set of reactants, allowing for the evaluation of the set of products resulting from all possible chemical interactions given a specified initial composition.

Large Language Models (LLMs) are increasingly used for toxicity assessment in online moderation systems, where fairness across demographic groups is essential for equitable treatment. However, LLMs often produce inconsistent toxicity judgements for subtle expressions, particularly those involving implicit hate speech, revealing underlying biases that are difficult to correct through standard training. This raises a key question that existing approaches often overlook: when should corrective mechanisms be invoked to ensure fair and reliable assessments? To address this, we propose FairToT, an inference-time framework that enhances LLM fairness through prompt-guided toxicity assessment. FairToT identifies cases where demographic-related variation is likely to occur and determines when additional assessment should be applied. In addition, we introduce two interpretable fairness indicators that detect such cases and improve inference consistency without modifying model parameters. Experiments on benchmark datasets show that FairToT reduces group-level disparities while maintaining stable and reliable toxicity predictions, demonstrating that inference-time refinement offers an effective and practical approach for fairness improvement in LLM-based toxicity assessment systems. The source code can be found at https://aisuko.github.io/fair-tot/.

Evaluation of large language models (LLMs) has raised great concerns in the community due to the issue of data contamination. Existing work designed evaluation protocols using well-defined algorithms for specific tasks, which cannot be easily extended to diverse scenarios. Moreover, current evaluation benchmarks can only provide the overall benchmark results and cannot support a fine-grained and multifaceted analysis of LLMs' abilities. In this paper, we propose meta probing agents (MPA), a general dynamic evaluation protocol inspired by psychometrics to evaluate LLMs. MPA is the key component of DyVal 2, which naturally extends the previous DyVal~zhu2023dyval. MPA designs the probing and judging agents to automatically transform an original evaluation problem into a new one following psychometric theory on three basic cognitive abilities: language understanding, problem solving, and domain knowledge. These basic abilities are also dynamically configurable, allowing multifaceted analysis. We conducted extensive evaluations using MPA and found that most LLMs achieve poorer performance, indicating room for improvement. Our multifaceted analysis demonstrated the strong correlation between the basic abilities and an implicit Matthew effect on model size, i.e., larger models possess stronger correlations of the abilities. MPA can also be used as a data augmentation approach to enhance LLMs. Code is available at: https://github.com/microsoft/promptbench.

The task of chemical reaction predictions (CRPs) plays a pivotal role in advancing drug discovery and material science. However, its effectiveness is constrained by the vast and uncertain chemical reaction space and challenges in capturing reaction selectivity, particularly due to existing methods' limitations in exploiting the data's inherent knowledge. To address these challenges, we introduce a data-curated self-feedback knowledge elicitation approach. This method starts from iterative optimization of molecular representations and facilitates the extraction of knowledge on chemical reaction types (RTs). Then, we employ adaptive prompt learning to infuse the prior knowledge into the large language model (LLM). As a result, we achieve significant enhancements: a 14.2% increase in retrosynthesis prediction accuracy, a 74.2% rise in reagent prediction accuracy, and an expansion in the model's capability for handling multi-task chemical reactions. This research offers a novel paradigm for knowledge elicitation in scientific research and showcases the untapped potential of LLMs in CRPs.

Online toxic language causes real harm, especially in regions with limited moderation tools. In this study, we evaluate how large language models handle toxic comments in Serbian, Croatian, and Bosnian, languages with limited labeled data. We built and manually labeled a dataset of 4,500 YouTube and TikTok comments drawn from videos across diverse categories, including music, politics, sports, modeling, influencer content, discussions of sexism, and general topics. Four models (GPT-3.5 Turbo, GPT-4.1, Gemini 1.5 Pro, and Claude 3 Opus) were tested in two modes: zero-shot and context-augmented. We measured precision, recall, F1 score, accuracy and false positive rates. Including a short context snippet raised recall by about 0.12 on average and improved F1 score by up to 0.10, though it sometimes increased false positives. The best balance came from Gemini in context-augmented mode, reaching an F1 score of 0.82 and accuracy of 0.82, while zero-shot GPT-4.1 led on precision and had the lowest false alarms. We show how adding minimal context can improve toxic language detection in low-resource settings and suggest practical strategies such as improved prompt design and threshold calibration. These results show that prompt design alone can yield meaningful gains in toxicity detection for underserved Balkan language communities.

This paper introduces LegalRikai: Open Benchmark, a new benchmark comprising four complex tasks that emulate Japanese corporate legal practices. The benchmark was created by legal professionals under the supervision of an attorney. This benchmark has 100 samples that require long-form, structured outputs, and we evaluated them against multiple practical criteria. We conducted both human and automated evaluations using leading LLMs, including GPT-5, Gemini 2.5 Pro, and Claude Opus 4.1. Our human evaluation revealed that abstract instructions prompted unnecessary modifications, highlighting model weaknesses in document-level editing that were missed by conventional short-text tasks. Furthermore, our analysis reveals that automated evaluation aligns well with human judgment on criteria with clear linguistic grounding, and assessing structural consistency remains a challenge. The result demonstrates the utility of automated evaluation as a screening tool when expert availability is limited. We propose a dataset evaluation framework to promote more practice-oriented research in the legal domain.

Reliable evaluation is essential for developing and deploying large language models, yet in practice it often requires substantial manual effort: practitioners must identify appropriate benchmarks, reproduce heterogeneous evaluation codebases, configure dataset schema mappings, and interpret aggregated metrics. To address these challenges, we present One-Eval, an agentic evaluation system that converts natural-language evaluation requests into executable, traceable, and customizable evaluation workflows. One-Eval integrates (i) NL2Bench for intent structuring and personalized benchmark planning, (ii) BenchResolve for benchmark resolution, automatic dataset acquisition, and schema normalization to ensure executability, and (iii) Metrics \& Reporting for task-aware metric selection and decision-oriented reporting beyond scalar scores. The system further incorporates human-in-the-loop checkpoints for review, editing, and rollback, while preserving sample evidence trails for debugging and auditability. Experiments show that One-Eval can execute end-to-end evaluations from diverse natural-language requests with minimal user effort, supporting more efficient and reproducible evaluation in industrial settings. Our framework is publicly available at https://github.com/OpenDCAI/One-Eval.

Prior work uses linear probes on benchmark prompts as evidence of evaluation awareness in large language models. Because evaluation context is typically entangled with benchmark format and genre, it is unclear whether probe-based signals reflect context or surface structure. We test whether these signals persist under partial control of prompt format using a controlled 2x2 dataset and diagnostic rewrites. We find that probes primarily track benchmark-canonical structure and fail to generalize to free-form prompts independent of linguistic style. Thus, standard probe-based methodologies do not reliably disentangle evaluation context from structural artifacts, limiting the evidential strength of existing results.

Observational studies can yield clinically actionable evidence at scale, but executing them on real-world databases is open-ended and requires coherent decisions across cohort construction, analysis, and reporting. Prior evaluations of LLM agents emphasize isolated steps or single answers, missing the integrity and internal structure of the resulting evidence bundle. To address this gap, we introduce RWE-bench, a benchmark grounded in MIMIC-IV and derived from peer-reviewed observational studies. Each task provides the corresponding study protocol as the reference standard, requiring agents to execute experiments in a real database and iteratively generate tree-structured evidence bundles. We evaluate six LLMs (three open-source, three closed-source) under three agent scaffolds using both question-level correctness and end-to-end task metrics. Across 162 tasks, task success is low: the best agent reaches 39.9%, and the best open-source model reaches 30.4%. Agent scaffolds also matter substantially, causing over 30% variation in performance metrics. Furthermore, we implement an automated cohort evaluation method to rapidly localize errors and identify agent failure modes. Overall, the results highlight persistent limitations in agents' ability to produce end-to-end evidence bundles, and efficient validation remains an important direction for future work. Code and data are available at https://github.com/somewordstoolate/RWE-bench.

Language model (LM) benchmarking faces several challenges: comprehensive evaluations are costly, benchmarks often fail to measure the intended capabilities, and evaluation quality can degrade due to labeling errors and benchmark saturation. Although various strategies have been proposed to mitigate these issues, they tend to address individual aspects in isolation, neglecting broader questions about overall evaluation quality. Here, we introduce Fluid Benchmarking, a new evaluation approach that advances LM benchmarking across multiple dimensions. Inspired by psychometrics, Fluid Benchmarking is based on the insight that the relative value of benchmark items depends on an LM's capability level, suggesting that evaluation should adapt to each LM. Methodologically, Fluid Benchmarking estimates an item response model based on existing LM evaluation results and uses the inferred quantities to select evaluation items dynamically, similar to computerized adaptive testing in education. In our experiments, we compare Fluid Benchmarking against the common practice of random item sampling as well as more sophisticated baselines, including alternative methods grounded in item response theory. We examine four dimensions -- efficiency, validity, variance, and saturation -- and find that Fluid Benchmarking achieves superior performance in all of them (e.g., higher validity and less variance on MMLU with fifty times fewer items). Our analysis shows that the two components of Fluid Benchmarking have distinct effects: item response theory, used to map performance into a latent ability space, increases validity, while dynamic item selection reduces variance. Overall, our results suggest that LM benchmarking can be substantially improved by moving beyond static evaluation.

AI agents hold the potential to revolutionize scientific productivity by automating literature reviews, replicating experiments, analyzing data, and even proposing new directions of inquiry; indeed, there are now many such agents, ranging from general-purpose "deep research" systems to specialized science-specific agents, such as AI Scientist and AIGS. Rigorous evaluation of these agents is critical for progress. Yet existing benchmarks fall short on several fronts: they (1) fail to provide holistic, product-informed measures of real-world use cases such as science research; (2) lack reproducible agent tools necessary for a controlled comparison of core agentic capabilities; (3) do not account for confounding variables such as model cost and tool access; (4) do not provide standardized interfaces for quick agent prototyping and evaluation; and (5) lack comprehensive baseline agents necessary to identify true advances. In response, we define principles and tooling for more rigorously benchmarking agents. Using these, we present AstaBench, a suite that provides the first holistic measure of agentic ability to perform scientific research, comprising 2400+ problems spanning the entire scientific discovery process and multiple scientific domains, and including many problems inspired by actual user requests to deployed Asta agents. Our suite comes with the first scientific research environment with production-grade search tools that enable controlled, reproducible evaluation, better accounting for confounders. Alongside, we provide a comprehensive suite of nine science-optimized classes of Asta agents and numerous baselines. Our extensive evaluation of 57 agents across 22 agent classes reveals several interesting findings, most importantly that despite meaningful progress on certain individual aspects, AI remains far from solving the challenge of science research assistance.

Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules, studying reaction-text modeling holds promise for helping the synthesis of new materials and drugs. However, previous works mostly neglect reaction-text modeling: they primarily focus on modeling individual molecule-text pairs or learning chemical reactions without texts in context. Additionally, one key task of reaction-text modeling -- experimental procedure prediction -- is less explored due to the absence of an open-source dataset. The task is to predict step-by-step actions of conducting chemical experiments and is crucial to automating chemical synthesis. To resolve the challenges above, we propose a new pretraining method, ReactXT, for reaction-text modeling, and a new dataset, OpenExp, for experimental procedure prediction. Specifically, ReactXT features three types of input contexts to incrementally pretrain LMs. Each of the three input contexts corresponds to a pretraining task to improve the text-based understanding of either reactions or single molecules. ReactXT demonstrates consistent improvements in experimental procedure prediction and molecule captioning and offers competitive results in retrosynthesis. Our code is available at https://github.com/syr-cn/ReactXT.

Large language models (LLMs) and small language models (SLMs) are being adopted at remarkable speed, although their safety still remains a serious concern. With the advent of multilingual S/LLMs, the question now becomes a matter of scale: can we expand multilingual safety evaluations of these models with the same velocity at which they are deployed? To this end we introduce RTP-LX, a human-transcreated and human-annotated corpus of toxic prompts and outputs in 28 languages. RTP-LX follows participatory design practices, and a portion of the corpus is especially designed to detect culturally-specific toxic language. We evaluate seven S/LLMs on their ability to detect toxic content in a culturally-sensitive, multilingual scenario. We find that, although they typically score acceptably in terms of accuracy, they have low agreement with human judges when judging holistically the toxicity of a prompt, and have difficulty discerning harm in context-dependent scenarios, particularly with subtle-yet-harmful content (e.g. microagressions, bias). We release of this dataset to contribute to further reduce harmful uses of these models and improve their safe deployment.

Recent advances have made long-form report-generating systems widely available. This has prompted evaluation frameworks that use LLM-as-judge protocols and claim verification, along with meta-evaluation frameworks that seek to validate these methods. Many of the meta-evaluations estimate an evaluation quality's by comparing its assessments against human pairwise preferences. Prior work, however, suggests that human pairwise preference may be overly simplistic and can fail to capture nuances of expert expectations. We conduct a case study in meta-evaluation for long-form QA benchmarks using ScholarQA-CS2, a benchmark designed for assessing retrieval-augmented deep-research QA in the scientific domain. We comprehensively validate the benchmark through human pairwise preference judgments, then critically examine the strengths, weaknesses, and confounders of this approach. We show that pairwise preference rankings are best suited for system-level evaluation, while explicit metric-wise annotations and expert annotators are critical for reliable metric-level assessment, with subjectivity remaining a key challenge. Based on our findings, we offer practical guidelines for designing future meta-evaluations that better align evaluation methods, annotator expertise, and reporting practices. By surfacing these methodological challenges, we aim to advance evaluation standards for deep-research systems.

RAG (Retrieval-Augmented Generation) systems and web agents are increasingly evaluated on multi-hop deep search tasks, yet current practice suffers from two major limitations. First, most benchmarks leak the reasoning path in the question text, allowing models to follow surface cues rather than discover reasoning chains autonomously. Second, evaluation is typically reduced to a single pass rate, which collapses diverse behaviours into one score and obscures whether failures stem from inadequate search, poor knowledge use, or inappropriate refusal. To address these issues, we present WebDetective, a benchmark of hint-free multi-hop questions paired with a controlled Wikipedia sandbox that ensures full traceability of model actions, and a holistic evaluation framework that separates search sufficiency, knowledge utilisation, and refusal behaviour. Our evaluation of 25 state-of-the-art models reveals systematic weaknesses across all architectures: models struggle with knowledge utilisation despite having sufficient evidence and demonstrate near-absent appropriate refusal when evidence is lacking. These patterns expose a fundamental gap: today's systems excel at executing given reasoning paths but fail when required to discover them. We develop an agentic workflow, EvidenceLoop, that explicitly targets the challenges our benchmark identifies, incorporating verification loops and systematic evidence tracking that improve both search and synthesis capabilities. This baseline demonstrates that WebDetective's diagnostic framework can guide concrete architectural improvements, establishing our benchmark as a critical tool for developing genuinely autonomous reasoning systems rather than pattern-following agents.

Large language models (LLMs) typically generate identical or similar responses for all users given the same prompt, posing serious safety risks in high-stakes applications where user vulnerabilities differ widely. Existing safety evaluations primarily rely on context-independent metrics - such as factuality, bias, or toxicity - overlooking the fact that the same response may carry divergent risks depending on the user's background or condition. We introduce personalized safety to fill this gap and present PENGUIN - a benchmark comprising 14,000 scenarios across seven sensitive domains with both context-rich and context-free variants. Evaluating six leading LLMs, we demonstrate that personalized user information significantly improves safety scores by 43.2%, confirming the effectiveness of personalization in safety alignment. However, not all context attributes contribute equally to safety enhancement. To address this, we develop RAISE - a training-free, two-stage agent framework that strategically acquires user-specific background. RAISE improves safety scores by up to 31.6% over six vanilla LLMs, while maintaining a low interaction cost of just 2.7 user queries on average. Our findings highlight the importance of selective information gathering in safety-critical domains and offer a practical solution for personalizing LLM responses without model retraining. This work establishes a foundation for safety research that adapts to individual user contexts rather than assuming a universal harm standard.

Large language models (LLMs) are increasingly explored as scalable tools for mental health counseling, yet evaluating their safety remains challenging due to the interactional and context-dependent nature of clinical harm. Existing evaluation frameworks predominantly assess isolated responses using coarse-grained taxonomies or static datasets, limiting their ability to diagnose how harms emerge and accumulate over multi-turn counseling interactions. In this work, we introduce R-MHSafe, a role-aware mental health safety taxonomy that characterizes clinically significant harm in terms of the interactional roles an AI counselor adopts, including perpetrator, instigator, facilitator, or enabler, combined with clinically grounded harm categories. Then, we propose MHSafeEval, a closed-loop, agent-based evaluation framework that formulates safety assessment as trajectory-level discovery of harm through adversarial multi-turn interactions, guided by role-aware modeling. Using R-MHSafe and MHSafeEval, we conduct a large-scale evaluation across state-of-the-art LLMs. Our results reveal substantial role-dependent and cumulative safety failures that are systematically missed by existing static benchmarks, and show that our framework significantly improves failure-mode coverage and diagnostic granularity.

Scientific research follows multi-turn, multi-step workflows that require proactively searching the literature, consulting figures and tables, and integrating evidence across papers to align experimental settings and support reproducible conclusions. This joint capability is not systematically assessed in existing benchmarks, which largely under-evaluate proactive search, multi-evidence integration and sustained evidence use over time. In this work, we introduce EpiBench, an episodic multi-turn multimodal benchmark that instantiates short research workflows. Given a research task, agents must navigate across papers over multiple turns, align evidence from figures and tables, and use the accumulated evidence in the memory to answer objective questions that require cross paper comparisons and multi-figure integration. EpiBench introduces a process-level evaluation framework for fine-grained testing and diagnosis of research agents. Our experiments show that even the leading model achieves an accuracy of only 29.23% on the hard split, indicating substantial room for improvement in multi-turn, multi-evidence research workflows, providing an evaluation platform for verifiable and reproducible research agents.

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address these issues, we introduce SUPERChem, a benchmark of 500 expert-curated reasoning-intensive chemistry problems, covering diverse subfields and provided in both multimodal and text-only formats. Original content and an iterative curation pipeline eliminate flawed items and mitigate data contamination. Each problem is paired with an expert-authored solution path, enabling Reasoning Path Fidelity (RPF) scoring to evaluate reasoning quality beyond final-answer accuracy. Evaluations against a human baseline of 40.3% accuracy show that even the best-performing model, GPT-5 (High), reaches only 38.5%, followed closely by Gemini 2.5 Pro (37.9%) and DeepSeek-V3.1-Think (37.3%). SUPERChem elicits multi-step, multimodal reasoning, reveals model-dependent effects of visual information, and distinguishes high-fidelity reasoners from heuristic ones. By providing a challenging benchmark and a reliable evaluation framework, SUPERChem aims to facilitate the advancement of LLMs toward expert-level chemical intelligence. The dataset of the benchmark is available at https://huggingface.co/datasets/ZehuaZhao/SUPERChem.

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative Chemistry oriented benchmark comprising 350 computational chemistry problems across 7 chemistry subfields, which contains analytical chemistry, bio/organic chemistry, general chemistry, inorganic chemistry, physical chemistry, polymer chemistry and quantum chemistry. To systematically evaluate the mathematical reasoning abilities of large language models (LLMs), they are categorized into three tiers: easy, medium, and difficult. Each problem, rooted in realistic chemical scenarios, is structured to prevent heuristic shortcuts and demand explicit numerical reasoning. QCBench enables fine-grained diagnosis of computational weaknesses, reveals model-specific limitations across difficulty levels, and lays the groundwork for future improvements such as domain-adaptive fine-tuning or multi-modal integration. Evaluations on 24 LLMs demonstrate a consistent performance degradation with increasing task complexity, highlighting the current gap between language fluency and scientific computation accuracy. Code for QCBench is available at https://github.com/jiaqingxie/QCBench.

Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer method, comparing Conjugate Gradient (CG) and L-BFGS rotation optimizers, with and without the removal of external rotations, across a benchmark of 500 molecular systems. Our analysis confirms that CG offers higher overall robustness than L-BFGS in this context. While the theoretically-motivated removal of external rotations led to higher computational cost (>40% more energy and force calls) for most systems in this set, our models also reveal a subtle interplay, hinting that this feature may improve the reliability of the L-BFGS optimizer. Rather than identifying a single superior method, our findings support the design of adaptive "chain of methods" workflows. This work showcases how a robust statistical paradigm can move beyond simple performance rankings to inform the intelligent, context-dependent application of computational chemistry methods.

Automatic evaluation benchmarks such as MT-Bench, Arena-Hard, and Auto-Arena are seeing growing adoption for the evaluation of Large Language Models (LLMs). Existing research has primarily focused on approximating human-based model rankings using limited data and LLM-as-a-Judge. However, the fundamental premise of these studies, which attempts to replicate human rankings, is flawed. Specifically, these benchmarks typically offer only overall scores, limiting their utility to leaderboard rankings, rather than providing feedback that can guide model optimization and support model profiling. Therefore, we advocate for an evaluation paradigm shift from approximating human-based model rankings to providing feedback with analytical value. To this end, we introduce Feedbacker, an evaluation framework that provides comprehensive and fine-grained results, thereby enabling thorough identification of a model's specific strengths and weaknesses. Such feedback not only supports the targeted optimization of the model but also enhances the understanding of its behavior. Feedbacker comprises three key components: an extensible tree-based query taxonomy builder, an automated query synthesis scheme, and a suite of visualization and analysis tools. Furthermore, we propose a novel LLM-as-a-Judge method: PC2 (Pre-Comparison-derived Criteria) pointwise evaluation. This method derives evaluation criteria by pre-comparing the differences between several auxiliary responses, achieving the accuracy of pairwise evaluation while maintaining the time complexity of pointwise evaluation. Finally, leveraging the evaluation results of 17 mainstream LLMs, we demonstrate the usage of Feedbacker and highlight its effectiveness and potential. Our homepage project is available at https://liudan193.github.io/Feedbacker.

Millions of individuals' well-being are challenged by the harms of substance use. Harm reduction as a public health strategy is designed to improve their health outcomes and reduce safety risks. Some large language models (LLMs) have demonstrated a decent level of medical knowledge, promising to address the information needs of people who use drugs (PWUD). However, their performance in relevant tasks remains largely unexplored. We introduce HRIPBench, a benchmark designed to evaluate LLM's accuracy and safety risks in harm reduction information provision. The benchmark dataset HRIP-Basic has 2,160 question-answer-evidence pairs. The scope covers three tasks: checking safety boundaries, providing quantitative values, and inferring polysubstance use risks. We build the Instruction and RAG schemes to evaluate model behaviours based on their inherent knowledge and the integration of domain knowledge. Our results indicate that state-of-the-art LLMs still struggle to provide accurate harm reduction information, and sometimes, carry out severe safety risks to PWUD. The use of LLMs in harm reduction contexts should be cautiously constrained to avoid inducing negative health outcomes. WARNING: This paper contains illicit content that potentially induces harms.

Automatic toxic language detection is critical for creating safe, inclusive online spaces. However, it is a highly subjective task, with perceptions of toxic language shaped by community norms and lived experience. Existing toxicity detection models are typically trained on annotations that collapse diverse annotator perspectives into a single ground truth, erasing important context-specific notions of toxicity such as reclaimed language. To address this, we introduce MODELCITIZENS, a dataset of 6.8K social media posts and 40K toxicity annotations across diverse identity groups. To capture the role of conversational context on toxicity, typical of social media posts, we augment MODELCITIZENS posts with LLM-generated conversational scenarios. State-of-the-art toxicity detection tools (e.g. OpenAI Moderation API, GPT-o4-mini) underperform on MODELCITIZENS, with further degradation on context-augmented posts. Finally, we release LLAMACITIZEN-8B and GEMMACITIZEN-12B, LLaMA- and Gemma-based models finetuned on MODELCITIZENS, which outperform GPT-o4-mini by 5.5% on in-distribution evaluations. Our findings highlight the importance of community-informed annotation and modeling for inclusive content moderation. The data, models and code are available at https://github.com/asuvarna31/modelcitizens.

Large Language Models (LLMs) and code agents in software development are rapidly evolving from generating isolated code snippets to producing full-fledged software applications with graphical interfaces, interactive logic, and dynamic behaviors. However, current benchmarks fall short in evaluating such production-ready software, as they often rely on static checks or binary pass/fail scripts, failing to capture the interactive behaviors and runtime dynamics that define real-world usability - qualities that only emerge when an application is actively used. This is the blind spot of current evaluation: you don't know if an app works until you click through it, interact with it, and observe how it responds. To bridge this gap, we introduce RealDevWorld, a novel evaluation framework for automated end-to-end assessment of LLMs' ability to generate production-ready repositories from scratch. It features two key components: (1) RealDevBench, a diverse collection of 194 open-ended software engineering tasks across multiple domains, incorporating multimodal elements to reflect real-world complexity; and (2) AppEvalPilot, a new agent-as-a-judge evaluation system that simulates realistic, GUI-based user interactions to automatically and holistically assess software functional correctness, visual fidelity, and runtime behavior. The framework delivers fine-grained, task-specific diagnostic feedback, supporting nuanced evaluation beyond simple success/failure judgments. Empirical results show that RealDevWorld delivers effective, automatic, and human-aligned evaluations, achieving an accuracy of 0.92 and a correlation of 0.85 with expert human assessments, while significantly reducing the reliance on manual review. This enables scalable, human-aligned assessment of production-level software generated by LLMs. Our code is available on GitHub.

Large language models (LLMs) have become integral to our professional workflows and daily lives. Nevertheless, these machine companions of ours have a critical flaw: the huge amount of data which endows them with vast and diverse knowledge, also exposes them to the inevitable toxicity and bias. While most LLMs incorporate defense mechanisms to prevent the generation of harmful content, these safeguards can be easily bypassed with minimal prompt engineering. In this paper, we introduce the new Thoroughly Engineered Toxicity (TET) dataset, comprising manually crafted prompts designed to nullify the protective layers of such models. Through extensive evaluations, we demonstrate the pivotal role of TET in providing a rigorous benchmark for evaluation of toxicity awareness in several popular LLMs: it highlights the toxicity in the LLMs that might remain hidden when using normal prompts, thus revealing subtler issues in their behavior.

Biological protocols are fundamental to reproducible and safe life science research. While LLMs excel on general tasks, their systematic evaluation on these highly specialized, accuracy-critical, and inherently procedural texts remains limited. In this work, we present BioProBench, the first large-scale, integrated multi-task benchmark for biological protocol understanding and reasoning. While limited benchmarks have touched upon specific aspects like protocol QA, BioProBench provides a comprehensive suite of five core tasks: Protocol Question Answering, Step Ordering, Error Correction, Protocol Generation, and Protocol Reasoning, enabling a holistic evaluation of LLMs on procedural biological texts. Built upon 27K original protocols, it yields nearly 556K high-quality structured instances. We evaluate 12 mainstream open/closed-source LLMs on BioProBench. Experimental results reveal that while top models preform well on surface understanding tasks, struggle significantly with deep reasoning and structured generation tasks like ordering and generation. Furthermore, model comparisons reveal diverse performance: certain open-source models approach closed-source levels on some tasks, yet bio-specific small models lag behind general LLMs, indicating limitations on complex procedural content. Overall, our findings underscore that procedural reasoning within biological protocols represents a significant challenge for current LLMs. BioProBench serves as a standardized framework to diagnose these specific limitations and guide the development of AI systems better equipped for safely automating complex scientific procedures. The code and data are available at: https://github.com/YuyangSunshine/bioprotocolbench and https://huggingface.co/datasets/GreatCaptainNemo/BioProBench.

We study auto research as a closed empirical loop driven by external measurement. Each submitted trial carries a hypothesis, an executable code edit, an evaluator-owned outcome, and feedback that shapes the next proposal. The output is not a generated paper or a single model checkpoint, but an auditable trajectory of proposals, code diffs, experiments, scores, and failure labels. We instantiate this loop with specialist agents that partition recipe surfaces and share measured lineage across trials. The central empirical finding is that lineage feedback lets agents turn evaluator outcomes, including crashes, budget overruns, size failures, and accuracy-gate misses, into later program-level recipe edits rather than one-shot suggestions. Across 1,197 headline-run trials plus 600 Parameter Golf control trials after one-time setup and launch, humans did not choose proposals, edit recipes, override scores, or repair failed trials during the search. In the three headline runs, the same submitted-trial loop reduces Parameter Golf validation bpb by 0.81%, raises NanoChat-D12 CORE by 38.7%, and reduces CIFAR-10 Airbench96 wallclock by 4.59%, with each task measured by its own external evaluator and legality checks. The trace includes a strict architecture-domain audit of 157 headline-run submissions and program rewrites such as a NanoChat attention-kernel path change. Within this scope the loop autonomously writes code, submits experiments, absorbs feedback, applies and combines known techniques inside each environment, and improves public starting recipes.

We present an open-source benchmark and evaluation framework for assessing emotional boundary handling in Large Language Models (LLMs). Using a dataset of 1156 prompts across six languages, we evaluated three leading LLMs (GPT-4o, Claude-3.5 Sonnet, and Mistral-large) on their ability to maintain appropriate emotional boundaries through pattern-matched response analysis. Our framework quantifies responses across seven key patterns: direct refusal, apology, explanation, deflection, acknowledgment, boundary setting, and emotional awareness. Results demonstrate significant variation in boundary-handling approaches, with Claude-3.5 achieving the highest overall score (8.69/10) and producing longer, more nuanced responses (86.51 words on average). We identified a substantial performance gap between English (average score 25.62) and non-English interactions (< 0.22), with English responses showing markedly higher refusal rates (43.20% vs. < 1% for non-English). Pattern analysis revealed model-specific strategies, such as Mistral's preference for deflection (4.2%) and consistently low empathy scores across all models (< 0.06). Limitations include potential oversimplification through pattern matching, lack of contextual understanding in response analysis, and binary classification of complex emotional responses. Future work should explore more nuanced scoring methods, expand language coverage, and investigate cultural variations in emotional boundary expectations. Our benchmark and methodology provide a foundation for systematic evaluation of LLM emotional intelligence and boundary-setting capabilities.

Toxic interactions during code reviews can undermine teamwork and hinder productivity in software engineering (SE) teams. While prior studies explore toxicity detection and empirical investigation, they lack real-time detoxification tools to support the SE community. To address this gap, we present ToxiShield, a browser extension for GitHub pull requests that is built using three modules: i) Toxicity Filter -- to identify whether a text is toxic, ii) Communication coach -- to facilitate just-in-time fine-grained toxicity categorization with explanations, and iii) The Reframer -- that generates a revised, constructive alternative of a toxic text. For each module, we trained and evaluated multiple deep learning and Large Language Models (LLMs) to identify the best choice. A BERT-based binary detection model, trained on 38,761 code review samples, achieves 98% accuracy and an F1-score of 97% and is the selected one for the Toxicity Filter module. For the Communication Coach, prompt-tuned Claude 3.5 Sonnet achieved the best performance with 39% MCC and 42% F1 in multiclass toxicity classification with detailed reasoning. For Reframer, we evaluated five LLMs using a fine-tuning strategy on a dataset of 10,120 code review comments. The fine-tuned Llama 3.2 model achieves 95.27% style transfer accuracy, 97.03% fluency, 67.07% content preservation, and an 84% J-score. We further validated ToxiShield through a human evaluation using the Technology Acceptance Model with 10 participants, confirming its perceived usefulness and ease of adoption. ToxiShield sets a benchmark for advancing constructive communication in software engineering, driving inclusivity and healthier collaboration in open-source communities.

Large Language Models (LLMs) have demonstrated remarkable performance on various quantitative reasoning and knowledge benchmarks. However, many of these benchmarks are losing utility as LLMs get increasingly high scores, despite not yet reaching expert performance in these domains. We introduce ARB, a novel benchmark composed of advanced reasoning problems in multiple fields. ARB presents a more challenging test than prior benchmarks, featuring problems in mathematics, physics, biology, chemistry, and law. As a subset of ARB, we introduce a challenging set of math and physics problems which require advanced symbolic reasoning and domain knowledge. We evaluate recent models such as GPT-4 and Claude on ARB and demonstrate that current models score well below 50% on more demanding tasks. In order to improve both automatic and assisted evaluation capabilities, we introduce a rubric-based evaluation approach, allowing GPT-4 to score its own intermediate reasoning steps. Further, we conduct a human evaluation of the symbolic subset of ARB, finding promising agreement between annotators and GPT-4 rubric evaluation scores.

Complex reasoning tasks often rely on the ability to consistently and accurately apply simple rules across incremental steps, a foundational capability which we term "level-0" reasoning. To systematically evaluate this capability, we introduce L0-Bench, a language model benchmark for testing procedural correctness -- the ability to generate correct reasoning processes, complementing existing benchmarks that primarily focus on outcome correctness. Given synthetic Python functions with simple operations, L0-Bench grades models on their ability to generate step-by-step, error-free execution traces. The synthetic nature of L0-Bench enables systematic and scalable generation of test programs along various axes (e.g., number of trace steps). We evaluate a diverse array of recent closed-source and open-weight models on a baseline test set. All models exhibit degradation as the number of target trace steps increases, while larger models and reasoning-enhanced models better maintain correctness over multiple steps. Additionally, we use L0-Bench to explore test-time scaling along three dimensions: input context length, number of solutions for majority voting, and inference steps. Our results suggest substantial room to improve "level-0" reasoning and potential directions to build more reliable reasoning systems.

Evaluation has traditionally focused on ranking candidates for a specific skill. Modern generalist models, such as Large Language Models (LLMs), decidedly outpace this paradigm. Open-ended evaluation systems, where candidate models are compared on user-submitted prompts, have emerged as a popular solution. Despite their many advantages, we show that the current Elo-based rating systems can be susceptible to and even reinforce biases in data, intentional or accidental, due to their sensitivity to redundancies. To address this issue, we propose evaluation as a 3-player game, and introduce novel game-theoretic solution concepts to ensure robustness to redundancy. We show that our method leads to intuitive ratings and provide insights into the competitive landscape of LLM development.

Multi-modal Large Language Models (MLLMs) are increasingly prominent in the field of artificial intelligence. These models not only excel in traditional vision-language tasks but also demonstrate impressive performance in contemporary multi-modal benchmarks. Although many of these benchmarks attempt to holistically evaluate MLLMs, they typically concentrate on basic reasoning tasks, often yielding only simple yes/no or multi-choice responses. These methods naturally lead to confusion and difficulties in conclusively determining the reasoning capabilities of MLLMs. To mitigate this issue, we manually curate a benchmark dataset specifically designed for MLLMs, with a focus on complex reasoning tasks. Our benchmark comprises three key reasoning categories: deductive, abductive, and analogical reasoning. The queries in our dataset are intentionally constructed to engage the reasoning capabilities of MLLMs in the process of generating answers. For a fair comparison across various MLLMs, we incorporate intermediate reasoning steps into our evaluation criteria. In instances where an MLLM is unable to produce a definitive answer, its reasoning ability is evaluated by requesting intermediate reasoning steps. If these steps align with our manual annotations, appropriate scores are assigned. This evaluation scheme resembles methods commonly used in human assessments, such as exams or assignments, and represents what we consider a more effective assessment technique compared with existing benchmarks. We evaluate a selection of representative MLLMs using this rigorously developed open-ended multi-step elaborate reasoning benchmark, designed to challenge and accurately measure their reasoning capabilities. The code and data will be released at https://core-mm.github.io/

We introduce ResearchGym, a benchmark and execution environment for evaluating AI agents on end-to-end research. To instantiate this, we repurpose five oral and spotlight papers from ICML, ICLR, and ACL. From each paper's repository, we preserve the datasets, evaluation harness, and baseline implementations but withhold the paper's proposed method. This results in five containerized task environments comprising 39 sub-tasks in total. Within each environment, agents must propose novel hypotheses, run experiments, and attempt to surpass strong human baselines on the paper's metrics. In a controlled evaluation of an agent powered by GPT-5, we observe a sharp capability--reliability gap. The agent improves over the provided baselines from the repository in just 1 of 15 evaluations (6.7%) by 11.5%, and completes only 26.5% of sub-tasks on average. We identify recurring long-horizon failure modes, including impatience, poor time and resource management, overconfidence in weak hypotheses, difficulty coordinating parallel experiments, and hard limits from context length. Yet in a single run, the agent surpasses the solution of an ICML 2025 Spotlight task, indicating that frontier agents can occasionally reach state-of-the-art performance, but do so unreliably. We additionally evaluate proprietary agent scaffolds including Claude Code (Opus-4.5) and Codex (GPT-5.2) which display a similar gap. ResearchGym provides infrastructure for systematic evaluation and analysis of autonomous agents on closed-loop research.

Recent advancements in AI agents have demonstrated their growing potential to drive and support scientific discovery. In this work, we introduce MLR-Bench, a comprehensive benchmark for evaluating AI agents on open-ended machine learning research. MLR-Bench includes three key components: (1) 201 research tasks sourced from NeurIPS, ICLR, and ICML workshops covering diverse ML topics; (2) MLR-Judge, an automated evaluation framework combining LLM-based reviewers with carefully designed review rubrics to assess research quality; and (3) MLR-Agent, a modular agent scaffold capable of completing research tasks through four stages: idea generation, proposal formulation, experimentation, and paper writing. Our framework supports both stepwise assessment across these distinct research stages, and end-to-end evaluation of the final research paper. We then use MLR-Bench to evaluate six frontier LLMs and an advanced coding agent, finding that while LLMs are effective at generating coherent ideas and well-structured papers, current coding agents frequently (e.g., in 80% of the cases) produce fabricated or invalidated experimental results--posing a major barrier to scientific reliability. We validate MLR-Judge through human evaluation, showing high agreement with expert reviewers, supporting its potential as a scalable tool for research evaluation. We open-source MLR-Bench to help the community benchmark, diagnose, and improve AI research agents toward trustworthy and transparent scientific discovery.

Recent incidents involving LLMs used for mental-health support reveal a critical evaluation gap: surface-level safety scores do not capture how models behave across realistic, emotionally sensitive interactions over time. Existing benchmarks measure knowledge, safety, or static response quality, but miss whether LLM interactions help users keep reflecting, coping, and making decisions themselves. We formalize this missing dimension as COGNITIVE ATROPHY, a process-level behavioural measure in AI-mediated mental-health support distinct from safety and helpfulness. To measure it, we introduce COGNITIVE ATROPHY BENCH, a clinically grounded benchmark built from 1,576 fully human-generated counseling conversations, 15,680 turns, and 42,230 responses from five LLMs. Three clinical and neuropsychology experts developed a 20-attribute schema spanning user context, response behaviour, and global risk flags; six trained clinical reviewers applied it with span-grounded evidence, producing 5,324 reviewer judgments. We further introduce the User-Input Risk Index (UIRI), the Cognitive Atrophy Risk Index (ARI), and trajectory summaries. Across five LLMs, models show a consistent moderate-to-high level of atrophy-aligned behaviour across single and multi-turn settings. While models generally respond to overt safety cues, they adapt less reliably when users seek solutions or decisions. The dominant recurring patterns are directive advice, problem-solving, recommendation responses, topic shifts, and forms of validation that may reinforce dependence rather than reflection. Our work makes COGNITIVE ATROPHY measurable and provides a foundation for auditing model behaviour in sensitive LLM conversations.

Deep research -- producing comprehensive, citation-grounded reports by searching and synthesizing information from hundreds of live web sources -- marks an important frontier for agentic systems. To rigorously evaluate this ability, four principles are essential: tasks should be (1) user-centric, reflecting realistic information needs, (2) dynamic, requiring up-to-date information beyond parametric knowledge, (3) unambiguous, ensuring consistent interpretation across users, and (4) multi-faceted and search-intensive, requiring search over numerous web sources and in-depth analysis. Existing benchmarks fall short of these principles, often focusing on narrow domains or posing ambiguous questions that hinder fair comparison. Guided by these principles, we introduce LiveResearchBench, a benchmark of 100 expert-curated tasks spanning daily life, enterprise, and academia, each requiring extensive, dynamic, real-time web search and synthesis. Built with over 1,500 hours of human labor, LiveResearchBench provides a rigorous basis for systematic evaluation. To evaluate citation-grounded long-form reports, we introduce DeepEval, a comprehensive suite covering both content- and report-level quality, including coverage, presentation, citation accuracy and association, consistency and depth of analysis. DeepEval integrates four complementary evaluation protocols, each designed to ensure stable assessment and high agreement with human judgments. Using LiveResearchBench and DeepEval, we conduct a comprehensive evaluation of 17 frontier deep research systems, including single-agent web search, single-agent deep research, and multi-agent systems. Our analysis reveals current strengths, recurring failure modes, and key system components needed to advance reliable, insightful deep research.

Web agents enable users to perform tasks on web browsers through natural language interaction. Evaluating web agents trajectories is an important problem, since it helps us determine whether the agent successfully completed the tasks. Rule-based methods are widely used for this purpose, but they are challenging to extend to new tasks and may not always recognize successful trajectories. We may achieve higher accuracy through human evaluation, but the process would be substantially slower and more expensive. Automatic evaluations with LLMs may avoid the challenges of designing new rules and manually annotating trajectories, enabling faster and cost-effective evaluation. However, it is unclear how effective they are at evaluating web agents. To this end, we propose AgentRewardBench, the first benchmark to assess the effectiveness of LLM judges for evaluating web agents. AgentRewardBench contains 1302 trajectories across 5 benchmarks and 4 LLMs. Each trajectory in AgentRewardBench is reviewed by an expert, who answers questions pertaining to the success, side effects, and repetitiveness of the agent. Using our benchmark, we evaluate 12 LLM judges and find that no single LLM excels across all benchmarks. We also find that the rule-based evaluation used by common benchmarks tends to underreport the success rate of web agents, highlighting a key weakness of rule-based evaluation and the need to develop more flexible automatic evaluations. We release the benchmark at: https://agent-reward-bench.github.io

The recent emergence of Large Vision-Language Models(VLMs) has resulted in a variety of different benchmarks for evaluating such models. Despite this, we observe that most existing evaluation methods suffer from the fact that they either require the model to choose from pre-determined responses, sacrificing open-endedness, or evaluate responses using a judge model, resulting in subjective and unreliable evaluation. In addition, we observe a lack of benchmarks for VLMs in the Korean language, which are necessary as a separate metric from more common English language benchmarks, as the performance of generative language models can differ significantly based on the language being used. Therefore, we present KOFFVQA, a general-purpose free-form visual question answering benchmark in the Korean language for the evaluation of VLMs. Our benchmark consists of 275 carefully crafted questions each paired with an image and grading criteria covering 10 different aspects of VLM performance. The grading criteria eliminate the problem of unreliability by allowing the judge model to grade each response based on a pre-determined set of rules. By defining the evaluation criteria in an objective manner, even a small open-source model can be used to evaluate models on our benchmark reliably. In addition to evaluating a large number of existing VLMs on our benchmark, we also experimentally verify that our method of using pre-existing grading criteria for evaluation is much more reliable than existing methods. Our evaluation code is available at https://github.com/maum-ai/KOFFVQA

Incorporating external context can significantly enhance the response quality of Large Language Models (LLMs). However, real-world contexts often mix relevant information with disproportionate inappropriate content, posing reliability risks. How do LLMs process and prioritize mixed context? To study this, we introduce the Poisoned Context Testbed, pairing queries with real-world contexts containing relevant and inappropriate content. Inspired by associative learning in animals, we adapt the Rescorla-Wagner (RW) model from neuroscience to quantify how competing contextual signals influence LLM outputs. Our adapted model reveals a consistent behavioral pattern: LLMs exhibit a strong tendency to incorporate information that is less prevalent in the context. This susceptibility is harmful in real-world settings, where small amounts of inappropriate content can substantially degrade response quality. Empirical evaluations on our testbed further confirm this vulnerability. To tackle this, we introduce RW-Steering, a two-stage finetuning-based approach that enables the model to internally identify and ignore inappropriate signals. Unlike prior methods that rely on extensive supervision across diverse context mixtures, RW-Steering generalizes robustly across varying proportions of inappropriate content. Experiments show that our best fine-tuned model improves response quality by 39.8% and reverses the undesirable behavior curve, establishing RW-Steering as a robust, generalizable context engineering solution for improving LLM safety in real-world use.

Deep research agents increasingly automate complex information-seeking tasks, producing evidence-grounded reports via multi-step reasoning, tool use, and synthesis. Their growing role demands scalable, reliable evaluation, positioning LLM-as-judge as a supervision paradigm for assessing factual accuracy, evidence use, and reasoning quality. Yet the reliability of these judges for deep research agents remains poorly understood, posing a critical meta-evaluation problem: before deploying LLM judges to supervise research agents, we must first evaluate the judges themselves. Existing meta-evaluations fall short in two ways: (1) reliance on coarse, subjective human-preference agreement; (2) focus on instruction-following or verifiable tasks, leaving open-ended agent executions unexplored. To address these gaps, we introduce REFLECT (REliable Fine-grained LLM judge Evaluation via Controlled inTervention), a meta-evaluation benchmark targeting fine-grained failure detection in agentic environments. REFLECT defines a detailed taxonomy of process- and outcome-level failure modes, instantiated by performing controlled and localized interventions on quality-screened agent execution traces. This yields verifiable, comprehensive, and fine-grained instances for validating the judge models. Our experiments show that current LLM judges remain unreliable: even the best-performing models achieve overall accuracies below 55% across reasoning, tool-use, and report-quality failures, with especially poor performance on evidence verification. Together, our taxonomy and findings expose systematic judge limitations, reveal tradeoffs in cost and reliability, and offer actionable guidance for building more reliable evaluation pipelines for deep research agents.

As LM agents gain the ability to execute actions on real computer systems, we need ways to not only prevent harmful actions at scale but also effectively remediate harm when prevention fails. We formalize a solution to this neglected challenge in post-execution safeguards as harm recovery: the problem of optimally steering an agent from a harmful state back to a safe one in alignment with human preferences. We ground preference-aligned recovery through a formative user study that identifies valued recovery dimensions and produces a natural language rubric. Our dataset of 1,150 pairwise judgments reveals context-dependent shifts in attribute importance, such as preferences for pragmatic, targeted strategies over comprehensive long-term approaches. We operationalize these learned insights in a reward model, re-ranking multiple candidate recovery plans generated by an agent scaffold at test time. To evaluate recovery capabilities systematically, we introduce BackBench, a benchmark of 50 computer-use tasks that test an agent's ability to recover from harmful states. Human evaluation shows our reward model scaffold yields higher-quality recovery trajectories than base agents and rubric-based scaffolds. Together, these contributions lay the foundation for a new class of agent safety methods -- ones that confront harm not only by preventing it, but by navigating its aftermath with alignment and intent.

Evaluating long-form responses to research queries heavily relies on expert annotators, restricting attention to areas like AI where researchers can conveniently enlist colleagues. Yet, research expertise is widespread: survey articles synthesize knowledge distributed across the literature. We introduce ResearchQA, a resource for evaluating LLM systems by distilling survey articles from 75 research fields into 21K queries and 160K rubric items. Each rubric, derived jointly with queries from survey sections, lists query-specific answer evaluation criteria, i.e., citing papers, making explanations, and describing limitations. Assessments by 31 Ph.D. annotators in 8 fields indicate 96% of queries support Ph.D. information needs and 87% of rubric items should be addressed in system responses by a sentence or more. Using our rubrics, we are able to construct an automatic pairwise judge obtaining 74% agreement with expert judgments. We leverage ResearchQA to analyze competency gaps in 18 systems in over 7.6K pairwise evaluations. No parametric or retrieval-augmented system we evaluate exceeds 70% on covering rubric items, and the highest-ranking agentic system shows 75% coverage. Error analysis reveals that the highest-ranking system fully addresses less than 11% of citation rubric items, 48% of limitation items, and 49% of comparison items. We release our data to facilitate more comprehensive multi-field evaluations.

This paper presents a comparative benchmark evaluating the performance of Typica.ai's custom Moroccan Darija toxicity detection model against major LLM-based moderation APIs: OpenAI (omni-moderation-latest), Mistral (mistral-moderation-latest), and Anthropic Claude (claude-3-haiku-20240307). We focus on culturally grounded toxic content, including implicit insults, sarcasm, and culturally specific aggression often overlooked by general-purpose systems. Using a balanced test set derived from the OMCD_Typica.ai_Mix dataset, we report precision, recall, F1-score, and accuracy, offering insights into challenges and opportunities for moderation in underrepresented languages. Our results highlight Typica.ai's superior performance, underlining the importance of culturally adapted models for reliable content moderation.

In Natural Language Processing (NLP), the Elo rating system, originally designed for ranking players in dynamic games such as chess, is increasingly being used to evaluate Large Language Models (LLMs) through "A vs B" paired comparisons. However, while popular, the system's suitability for assessing entities with constant skill levels, such as LLMs, remains relatively unexplored. We study two fundamental axioms that evaluation methods should adhere to: reliability and transitivity. We conduct extensive evaluation of Elo behaviour, illustrating that individual Elo computations exhibit volatility and delving into the impact of varying the Elo rating system's hyperparameters. We show that these axioms are not always satisfied raising questions about the reliability of current comparative evaluations of LLMs. If the current use of Elo scores is intended to substitute the costly head-to-head comparison of LLMs, it is crucial to ensure the ranking is as robust as possible. Guided by the axioms, our findings offer concrete guidelines for enhancing the reliability of LLM evaluation methods, suggesting a need for reassessment of existing comparative approaches.

Existing toxic detection models face significant limitations, such as lack of transparency, customization, and reproducibility. These challenges stem from the closed-source nature of their training data and the paucity of explanations for their evaluation mechanism. To address these issues, we propose a dataset creation mechanism that integrates voting and chain-of-thought processes, producing a high-quality open-source dataset for toxic content detection. Our methodology ensures diverse classification metrics for each sample and includes both classification scores and explanatory reasoning for the classifications. We utilize the dataset created through our proposed mechanism to train our model, which is then compared against existing widely-used detectors. Our approach not only enhances transparency and customizability but also facilitates better fine-tuning for specific use cases. This work contributes a robust framework for developing toxic content detection models, emphasizing openness and adaptability, thus paving the way for more effective and user-specific content moderation solutions.

Over the last decades, excellent computational chemistry tools have been developed. Their full potential has not yet been reached as most are challenging to learn and exist in isolation. Recently, large-language models (LLMs) have shown strong performance in tasks across domains, but struggle with chemistry-related problems. Moreover, these models lack access to external knowledge sources, limiting their usefulness in scientific applications. In this study, we introduce ChemCrow, an LLM chemistry agent designed to accomplish tasks across organic synthesis, drug discovery, and materials design. By integrating 17 expert-designed tools, ChemCrow augments the LLM performance in chemistry, and new capabilities emerge. Our agent autonomously planned the syntheses of an insect repellent, three organocatalysts, as well as other relevant molecules. Our evaluation, including both LLM and expert assessments, demonstrates ChemCrow's effectiveness in automating a diverse set of chemical tasks. Surprisingly, we find that GPT-4 as an evaluator cannot distinguish between clearly wrong GPT-4 completions and Chemcrow's performance. There is a significant risk of misuse of tools like ChemCrow, and we discuss their potential harms. Employed responsibly, our work not only aids expert chemists and lowers barriers for non-experts, but also fosters scientific advancement by bridging the gap between experimental and computational chemistry. A subset of the code is publicly available at https://github.com/ur-whitelab/chemcrow-public.

We introduce REAL, a benchmark and framework for multi-turn agent evaluations on deterministic simulations of real-world websites. REAL comprises high-fidelity, deterministic replicas of 11 widely-used websites across domains such as e-commerce, travel, communication, and professional networking. We also release a benchmark consisting of 112 practical tasks that mirror everyday complex user interactions requiring both accurate information retrieval and state-changing actions. All interactions occur within this fully controlled setting, eliminating safety risks and enabling robust, reproducible evaluation of agent capability and reliability. Our novel evaluation framework combines programmatic checks of website state for action-based tasks with rubric-guided LLM-based judgments for information retrieval. The framework supports both open-source and proprietary agent systems through a flexible evaluation harness that accommodates black-box commands within browser environments, allowing research labs to test agentic systems without modification. Our empirical results show that frontier language models achieve at most a 41% success rate on REAL, highlighting critical gaps in autonomous web navigation and task completion capabilities. Our framework supports easy integration of new tasks, reproducible evaluation, and scalable post-training data generation, marking a significant step forward in evaluating and advancing agent capabilities.

The real-world impact of polarization and toxicity in the online sphere marked the end of 2020 and the beginning of this year in a negative way. Semeval-2021, Task 5 - Toxic Spans Detection is based on a novel annotation of a subset of the Jigsaw Unintended Bias dataset and is the first language toxicity detection task dedicated to identifying the toxicity-level spans. For this task, participants had to automatically detect character spans in short comments that render the message as toxic. Our model considers applying Virtual Adversarial Training in a semi-supervised setting during the fine-tuning process of several Transformer-based models (i.e., BERT and RoBERTa), in combination with Conditional Random Fields. Our approach leads to performance improvements and more robust models, enabling us to achieve an F1-score of 65.73% in the official submission and an F1-score of 66.13% after further tuning during post-evaluation.

Deep Research Agents (DRAs) aim to solve complex, long-horizon research tasks involving planning, retrieval, multimodal understanding, and report generation, yet their evaluation remains challenging due to dynamic web environments and ambiguous task definitions. We propose DR^{3}-Eval, a realistic and reproducible benchmark for evaluating deep research agents on multimodal, multi-file report generation. DR^{3}-Eval is constructed from authentic user-provided materials and paired with a per-task static research sandbox corpus that simulates open-web complexity while remaining fully verifiable, containing supportive documents, distractors, and noise. Moreover, we introduce a multi-dimensional evaluation framework measuring Information Recall, Factual Accuracy, Citation Coverage, Instruction Following, and Depth Quality, and validate its alignment with human judgments. Experiments with our developed multi-agent system DR^{3}-Agent based on multiple state-of-the-art language models demonstrate that DR^{3}-Eval is highly challenging and reveals critical failure modes in retrieval robustness and hallucination control. Our code and data are publicly available.

We present HealthBench, an open-source benchmark measuring the performance and safety of large language models in healthcare. HealthBench consists of 5,000 multi-turn conversations between a model and an individual user or healthcare professional. Responses are evaluated using conversation-specific rubrics created by 262 physicians. Unlike previous multiple-choice or short-answer benchmarks, HealthBench enables realistic, open-ended evaluation through 48,562 unique rubric criteria spanning several health contexts (e.g., emergencies, transforming clinical data, global health) and behavioral dimensions (e.g., accuracy, instruction following, communication). HealthBench performance over the last two years reflects steady initial progress (compare GPT-3.5 Turbo's 16% to GPT-4o's 32%) and more rapid recent improvements (o3 scores 60%). Smaller models have especially improved: GPT-4.1 nano outperforms GPT-4o and is 25 times cheaper. We additionally release two HealthBench variations: HealthBench Consensus, which includes 34 particularly important dimensions of model behavior validated via physician consensus, and HealthBench Hard, where the current top score is 32%. We hope that HealthBench grounds progress towards model development and applications that benefit human health.

Computer-use agents extend language models from text generation to persistent action over tools, files, and execution environments. Unlike chat systems, they maintain state across interactions and translate intermediate outputs into concrete actions. This creates a distinct safety challenge in that harmful behavior may emerge through sequences of individually plausible steps, including intermediate actions that appear locally acceptable but collectively lead to unauthorized actions. We present AgentHazard, a benchmark for evaluating harmful behavior in computer-use agents. AgentHazard contains 2,653 instances spanning diverse risk categories and attack strategies. Each instance pairs a harmful objective with a sequence of operational steps that are locally legitimate but jointly induce unsafe behavior. The benchmark evaluates whether agents can recognize and interrupt harm arising from accumulated context, repeated tool use, intermediate actions, and dependencies across steps. We evaluate AgentHazard on Claude Code, OpenClaw, and IFlow using mostly open or openly deployable models from the Qwen3, Kimi, GLM, and DeepSeek families. Our experimental results indicate that current systems remain highly vulnerable. In particular, when powered by Qwen3-Coder, Claude Code exhibits an attack success rate of 73.63\%, suggesting that model alignment alone does not reliably guarantee the safety of autonomous agents.

The development of robust safety benchmarks for large language models requires open, reproducible datasets that can measure both appropriate refusal of harmful content and potential over-restriction of legitimate scientific discourse. We present an open-source dataset and testing framework for evaluating LLM safety mechanisms across mainly controlled substance queries, analyzing four major models' responses to systematically varied prompts. Our results reveal distinct safety profiles: Claude-3.5-sonnet demonstrated the most conservative approach with 73% refusals and 27% allowances, while Mistral attempted to answer 100% of queries. GPT-3.5-turbo showed moderate restriction with 10% refusals and 90% allowances, and Grok-2 registered 20% refusals and 80% allowances. Testing prompt variation strategies revealed decreasing response consistency, from 85% with single prompts to 65% with five variations. This publicly available benchmark enables systematic evaluation of the critical balance between necessary safety restrictions and potential over-censorship of legitimate scientific inquiry, while providing a foundation for measuring progress in AI safety implementation. Chain-of-thought analysis reveals potential vulnerabilities in safety mechanisms, highlighting the complexity of implementing robust safeguards without unduly restricting desirable and valid scientific discourse.