Molecular property prediction is fundamental to computational chemistry and drug formulation research, yet existing benchmarks remain fragmented across datasets, properties, and evaluation protocols, limiting systematic evaluation of model generalization. We introduce Chem World, a large-scale benchmark integrating 17 public datasets with over 800,000 molecular and chemical-system instances across 10 property tracks, covering single-molecule and multi-component systems, including drug solubility. Chem World provides a unified testbed for evaluating molecular representations and compositional modeling across diverse chemical properties. Building on the benchmark, we propose PACM (Physics-Aware Compositional Modeling), which combines molecular representations with composition-aware modeling and domain-specific physical constraints. Extensive experiments show that molecular language models provide strong and transferable representations, while PACM consistently improves prediction across diverse chemical systems. Chem World and our PACM-powered drug-property prediction Agent support generalizable chemical modeling and offer a foundation for AI-assisted biomedical research and drug formulation development.
https://arxiv.org/abs/2611.13945
Large language models are candidates for collecting and analyzing records in criminal investigations and mass surveillance. Their capability and accuracy in this work cannot currently be measured. Real deployments lack the ground truth needed to score a model's conclusions, and no benchmark evaluates these capabilities in a simulated environment. We present Kierston, a city-scale simulation engine, and KierstonBench, a benchmark that tests these capabilities against known simulated events. Kierston models approximately 125,000 residents of Allentown, Pennsylvania, generating their daily activities and the telecommunications, financial, administrative and license-plate records that surveillance and investigative systems collect about them. These records derive from a common behavioral timeline and are distributed across sources representing separate providers. Models investigate through a restricted records interface, linking observations across sources without access to the underlying simulation. The benchmark comprises 32 task families covering record linkage, routine reconstruction, incident investigation and assessment of deceptive accounts. In an evaluation of sixteen language models, most could not perform records investigation and submitted identifications the records did not support. A small number of frontier models solved most of the tasks and abstained when evidence was insufficient. In some cases these models still fell for common deceptions and assumptions, and none replaced an investigator.
https://arxiv.org/abs/2611.04785
Large language model (LLM) recommenders can produce semantically different recommendations when a user's protected attribute changes, even if the interaction history remains fixed. Controlling this disparity is challenging when model weights and full-vocabulary logits are inaccessible. We propose FAIDER (Fairness-Aware Item-level DEcoding for Recommendation), which incorporates fairness into list construction by selecting complete item candidates rather than manipulating token-level logits or repeatedly repairing finished outputs. The central idea is to separate the operational criterion for a violation from how strongly generation is constrained. Conformal-inspired empirical calibration fixes a cross-group semantic-disparity threshold, while online decoding applies either hard filtering or a soft penalty adjusted through dual-inspired feedback to target a prescribed violation rate. Separately, we establish a pathwise guarantee: under a uniform enforceability assumption, the soft decoder's empirical violation rate exceeds its target by at most $O(1/T)$. Experiments across recommendation benchmarks and LLM backbones show that Soft FAIDER improves both measured semantic fairness and ranking quality over the evaluated prompt-repair baselines. It also generally achieves a more favorable fairness-utility balance than the hard variant, indicating that stricter per-recommendation constraints do not necessarily yield lower measured disparity.
https://arxiv.org/abs/2611.10285
Post-placement timing and power co-optimization is critical to meeting setup timing targets and reducing power within placement constraints. A cell replacement can improve timing along one path while increasing power or reducing slack on others. Conventional optimizers follow fixed rules for scheduling and accepting repairs, limiting their ability to address design-specific bottlenecks. A large language model (LLM) can propose changes to these rules, but on its own it cannot reliably estimate how a cell replacement affects endpoint slack and power. TAPCO-G combines LLM-guided optimizer adaptation with graph-based physical priors to evaluate candidate cell replacements. The outer loop tunes tool settings using physical-design feedback and revises executable repair policies when tuning stalls. The inner loop anchors delay estimates to static timing analysis snapshots, accounts for upstream driver-load changes, and propagates delay shifts to timing endpoints. It combines these estimates with coarse-to-fine power screening to prioritize candidates for physical trials. TAPCO-G produced placement-legal, logic-equivalent implementations and outscored CERBERUS on all eight ASAP7 benchmarks from the MLCAD 2026 Contest, with a mean quality score gain of 5.516 points, and scored 21.648 points higher than TAPCO on average. These results demonstrate the effectiveness of the proposed co-optimization framework.
https://arxiv.org/abs/2611.13931
Explainable AI (XAI) has expanded into a broad and impactful research area, but the fundamental question of how best to evaluate explanation techniques has proven frustratingly elusive. Methodologies typically revolve around either proxy metrics which tell us little about the utility of an explanation, or human evaluation which---while generally considered the gold standard---is expensive, difficult to scale, and challenging to reproduce. In this paper, we investigate if Multimodal Large Language Models (MLLMs) can act as surrogate human participants to automate the evaluation of XAI. To do this, we first propose a ``purpose-grounded'' evaluation framework with metrics applicable to both MLLMs and human users alike. Then, we offer some conceptual insights as to why and when we can trust these models to automate this process. Lastly, we conduct extensive empirical testing across five purpose-grounded areas such as model improvement and fourteen popular MLLMs. Results indicate that all models trend positively, but OpenAI and Qwen models generally show higher alignment compared to other variants, which would be the recommended choices in practice. We expect our insights not to replace user testing, but rather to help XAI researchers complement their current evaluation methodologies and move the field away from heavy reliance on proxy metrics for measuring explanation utility.
https://arxiv.org/abs/2611.13926
Acoustic side-channel attacks (ASCA) recover typed text from the sound of keystrokes, using only a commodity microphone and no access to the victim's device. Prior work establishes that such attacks succeed under idealized laboratory conditions - a single keyboard, a fixed microphone, a quiet room, and training and testing on the same device but leaves open the question that matters for security: whether keystroke inference survives the open world of unseen keyboards, diverse users, noisy environments, and compressed transmission channels. The answer developed here is that it does, provided the acoustic model is made explicitly domain-invariant and its noisy predictions are corrected by a language model.
https://arxiv.org/abs/2611.13922
Recommender systems increasingly influence what users discover and consume online, yet the decision logic behind their outputs often remains opaque. Counterfactual explanation (CFX) methods provide an effective way to show which changes to a user's interaction history would alter a recommendation. In recommendation settings, however, CFXs often require many edits, producing long, low-level lists that are hard for users to interpret. Moreover, most evaluations emphasize edit counts while largely overlooking whether the resulting CFXs are coherent and actionable for users. We argue that this gap between generating valid CFXs and communicating model behavior stems from the lack of user-centered abstraction and limited qualitative evaluation. To bridge this gap, we investigate large language models as mediators that summarize raw CFX interaction edit lists into concise natural language explanations describing higher-level preference patterns. We optimize these mediators for correctness, informativeness, and linguistic quality through preference optimization, and evaluate the resulting explanations with human-calibrated metrics derived from separate human-labeled datasets. On the MovieLens-1M dataset, across multiple counterfactual generators and language models, the resulting summaries achieve high overall linguistic quality, while the strongest semantic results are obtained with high-success CFX methods such as ACCENT and SPINRec. Direct Preference Optimization improves the semantic metrics in almost all evaluated settings.
https://arxiv.org/abs/2611.13914
Under a fixed frame budget, video understanding with vision-language models (VLMs) depends on whether the sampled frames provide sufficient evidence for the question. Sufficient frame evidence supports direct answering, whereas less informative observations may benefit from reasoning that connects the available cues. We introduce EVAThink, which enhances video understanding through evidence sufficiency-guided training for adaptive thinking. First, Recoverable Evidence Gap Mining constructs evidence-dense and evidence-sparse video views that share the same question and answer under an identical frame budget. It retains pairs where sparse views yield lower direct-answer accuracy than dense views but benefit from explicit reasoning, providing supervision for response-mode selection. Second, Evidence-Guided Two-Stage Reinforcement Learning uses stage-specific rewards to guide training with evidence-based mode preferences and then refine response efficiency, while first-token advantage regularization mitigates mode collapse. Trained on only 6.7K curated samples, EVAThink consistently improves upon the base model across video understanding benchmarks under both 32- and 64-frame budgets, while outperforming strong baselines on average. The code, model, and datasets are available at \href{this https URL}{EVAThink}.
https://arxiv.org/abs/2611.13907
Three-dimensional scene graphs (3DSGs) can provide robots with persistent metric-semantic representations for spatial reasoning, but the existing methods have primarily been developed for indoor and terrestrial environments. In this paper we investigate how a representative outdoor open-vocabulary method transfers to maritime environments and which adaptations are needed. Our experiments show that zero-shot representative outdoor 3DSG descriptions agree with our labeled ground truth for a majority of geometry-supported objects on our data, but the resulting map exhibits considerable physical-entity fragmentation, and its terrestrial higher-level assumptions don't capture maritime spatial organization needs. We therefore keep the underlying mapping method and post-process its accumulated evidence. We show a metric-semantic consolidation method followed by geometry-grounded multi-view vision-language model (VLM) reasoning that reconciles remaining fragments into physical entities and groups entities through observations into local places. In parallel, we construct maritime macro regions using map priors and onboard water and structure observations, and associate them with the local places. The resulting representation reduces physical-entity fragmentation beyond both the baseline and our geometry-semantic consolidation component alone, supports correspondence of fixed local places across repeated maritime traversals, and improves contextual retrieval on our reviewed queries over tested baselines. These results show how an outdoor open-vocabulary map can be adapted into persistent maritime scene memory with our methods for object/place identity and spatial abstractions.
https://arxiv.org/abs/2611.13903
As large language models generate increasingly high-quality responses, recent work on response evaluation has moved beyond response-centered criteria, such as correctness and coherence, toward user-centered criteria, including user preferences and perceived usefulness. This shift is fundamentally important for developing technologies that are truly useful to real-world users. While conventional response evaluation quantifies the quality of the response itself, users' satisfaction in real conversations also depends on their subjective preferences and perceptions of usefulness, which do not necessarily align with response quality. This study investigates whether such user-centered signals can be detected from conversational text. Specifically, we analyze user utterances with self-reported dissatisfaction labels to examine whether user dissatisfaction in text can be detected. In English interaction, models using user utterances exceeded the 17.8% dissatisfaction label prevalence in AUPRC by up to 15 percentage points. These results suggest that user utterances reveal cues to implicit dissatisfaction. Furthermore, changes from the immediately preceding user utterance may improve dissatisfaction detection, with anomaly detection methods appearing particularly effective.
https://arxiv.org/abs/2611.13894
Recent work has shown that pretrained image generators can support diverse visual tasks. Yet directly applying them to language-guided unmanned aerial vehicle (UAV) segmentation exposes a key limitation: a plausible mask may correspond to the wrong instance among small and repeated objects. We call this mismatch between mask rendering and expression-level target selection the Grounding-Rendering Gap. We present DroneSegEdit, which combines RGB proposal rendering with language-grounded, proposal-constrained verification to select supported foreground while retaining rendered geometry. DroneSegEdit adapts the open-weight LongCat-Image-Edit model using task-specific LoRA and fixed color-to-label decoding. For referring segmentation, a Language-Grounded Spatial Verifier (LGSV) reads hierarchical states from the frozen multimodal large language model backbone to derive expression-conditioned spatial evidence, which is mapped back to the rendered proposal without introducing foreground outside it. On RIS-LAD, DroneSegEdit reaches a new state of the art at 52.78 mIoU, 7.16 points above the previous best. It remains competitive overall on UAVid-RIS and VDD-RIS, with its clearest class-wise gains on compact, application-relevant categories, notably vehicles and humans. A separate verifier-free experiment extends the RGB interface to full-scene parsing: a task-specific adapter jointly renders all classes from one task-level instruction without enumerating class names or palette colors.
https://arxiv.org/abs/2611.13890
Continual pre-training (CPT) adapts large language models (LLMs) to specialized domains, yet its standard next-token prediction (NTP) objective treats every corpus token as a fixed target, regardless of its utility to the current model. In a controlled study on the same 1B-token mathematical corpus, we observe sharply different outcomes across base models: NTP improves Llama-3.2-3B's performance on mathematical benchmarks but substantially degrades Qwen3-1.7B-Base's performance, indicating that, under a fixed training recipe, the same training sequences can have model-dependent effects. To address this problem, we introduce On-Policy Mid-Training Distillation (OPMD), which reformulates mid-training from offline text imitation into active, query-driven knowledge acquisition. At selected anchor positions, OPMD samples trajectories from the evolving student policy and applies dense token-level reverse-KL rewards from a frozen teacher, training the model on states it actually visits rather than only on ground-truth prefixes. This on-policy objective reduces the training-generation mismatch of teacher-forced NTP. On MATH-500 and Minerva, OPMD improves the Qwen student over its base performance and outperforms the evaluated NTP baseline, which degrades on both benchmarks. OPMD integrates into CPT pipelines without added inference-time overhead and offers a model-aware alternative to passive domain adaptation.
https://arxiv.org/abs/2611.13855
Remote sensing scene classification (RSSC) is traditionally formulated as a vision-centric problem, where inference relies on rich visual representations extracted from images. In this work, we revisit this assumption by introducing text-only RSSC, a new problem setting that investigates whether remote sensing scenes can be recognized using only textual semantic representations. To enable this study, we propose SeProRS, which reformulates RSSC as a text-only classification task through semantic proxy generation. Specifically, a vision-language model (VLM) is first employed to convert remote sensing images into textual descriptions, termed semantic proxies, which are then encoded by a text embedding model for scene classification. This decoupled pipeline provides a unified and reproducible benchmark for evaluating text-only scene understanding. Furthermore, we investigate representative prompting strategies and proxy generators, and analyze their impact on classification performance, text embedding behavior, cross-generator transferability, and efficiency. Extensive experiments on three well-known RSSC datasets show that semantic proxies can preserve substantial discriminative information, while also revealing inherent limitations of purely text-based scene understanding. This paper does not aim to replace image-based RSSC, but instead establishes a new research direction by quantifying the feasibility and boundaries of semantic proxy-based scene recognition. The proposed benchmark and analysis provide a foundation for future research on efficient and modality-reduced remote sensing scene understanding. The source code and datasets will be accessible at this https URL.
https://arxiv.org/abs/2611.13851
While symbolic reasoning for task allocation requires grounding a robot's physical capabilities, standard Unified Robot Description Format (URDF) files provide only low-level kinematics without the formal semantic context needed for reasoning. We present URDF2Ontology, an automated, taxonomy-agnostic neurosymbolic framework that transforms raw URDF files into populated, grounded OWL ontologies. It leverages a Large Language Model (LLM) for targeted semantic reasoning, coupled with an iterative sequential graph-purging mechanism to prevent context window saturation. To process complex kinematic structures, it employs a morphology-aware dual-track architecture featuring a bottom-up Tree Track for branching assemblies and a top-down Chain Track for serial limbs. Guided by neurosymbolic guardrails, the framework extracts functional sub-graphs and asserts populated ontologies aligned with arbitrary user-provided taxonomies. Empirical evaluation across a diverse fleet of heterogeneous robots demonstrates strong schema alignment, valid structural extraction, and a significant reduction in manual domain authoring overhead.
https://arxiv.org/abs/2611.13850
This paper contains examples of stereotypes about veterans and displaced people that may be offensive or distressing. Social bias benchmarks for language models commonly examine categories such as gender, race, and religion, often drawn from lists of legally protected characteristics. Veterans and internally displaced people (IDPs) fall outside these lists, and stereotypes about them, which can undermine access to employment, housing, and social participation, remain largely absent from language model evaluation. We introduce WarBias, a Ukrainian-English benchmark of stereotypes about these two groups. Built from a taxonomy of 120 stereotype claims grounded in research and monitoring reports, WarBias contains 1,007 stereotype-counter-stereotype-unrelated sentence triplets and 240 multiple-choice questions per language. A Ukrainian language model selected in a blinded human pilot generated the Ukrainian triplets. At least two independent annotators reviewed each triplet in the annotation cohort. The authors revised items in response to the reviews, and the final release was machine-translated into English. Each claim carries a human severity rating. In a baseline evaluation of six models, four prefer stereotypical Ukrainian sentences about at least one group, most strongly about IDPs, while English scores are mostly balanced. WarBias supports complementary evaluations of stereotypical preferences and context-sensitive judgments, and provides paired forget/retain material for unlearning-based bias mitigation. We document the benchmark's construction, intended uses, and limitations, and offer its construction method as a template for analogous benchmarks in other conflict-affected societies.
https://arxiv.org/abs/2611.11284
Logical Anomaly Detection (LAD) requires verifying whether all category-specific constraints, such as object counts, pairing relations, and measurement ranges, are satisfied by a query image given only a few normal references. Recent LAD methods based on Large Vision-Language Models (LVLMs) formulate this as checklist verification, decomposing the decision into independent textual checks. This decomposition, however, is text-only. Every item still reads the same unmodified query image, so the LVLM must extract different forms of visual evidence from one raw image. We identify this text-image mismatch as a constraint-specific perception gap, the source of two failure modes: instance conflation for binding constraints and scale drift for calibration constraints. To diagnose whether these failures stem from insufficient reasoning or insufficient perception, we compare textual reasoning guides and visual perception guides in a training-free setting. Our analysis shows that reasoning over the same image provides little benefit, whereas adapting the visual input to each constraint substantially improves verification accuracy. Based on this finding, we propose CASCADE, a training-free framework that extends checklist decomposition using constraint-specific visual scaffolds. We further introduce CASCADE++, which adapts these scaffolds at the object level by deriving their configurations from the constraint structure and reference distribution. Across MVTec-LOCO and VID-AD, CASCADE++ surpasses the full-shot state of the art by 3.9 AUROC points with only three references, and improves over the strongest VID-AD baseline by 11.4, transferring across multiple LVLM backbones without any training.
https://arxiv.org/abs/2611.13820
Minimal-pair benchmarks are only as good as their labels, and LLMs are an obvious substitute for costly human validation. We test it on BLiMP (English) and QFrBLiMP (Quebec French), the two public minimal-pair datasets releasing every forced-choice human judgment. Three LLMs validate by forced choice, by rating, and as a panel, scored against human panels of one, three and five judges in two pre-registered phases. On BLiMP, forced-choice validators agree with held-out human majorities more often than five-judge panels, yet catch far fewer pairs whose label humans reject than one judge does. By point estimate, no validator is worth more than one judge. The errors are not random. On both datasets, across 10 open LMs, human-supported pairs that the pre-registered LLM filter flags are 18.9 points harder than those it accepts, in all 70 LM-validator combinations, and harder than pairs a single human judge flags. Filtering thus removes items on which LMs fail but humans do not, raising accuracy more than random removal. A protocol frozen before any output replicates the gap and the lift on Dutch BLiMP-NL. LLM validation makes minimal-pair benchmarks easier for the models they are meant to test; we release code, validator outputs and item-level scores.
https://arxiv.org/abs/2611.13788
Remote sensing disaster assessment is moving from simple damage classification toward comprehensive report-level analysis. In this setting, responders need not only damage descriptions but also verifiable evidence to guide response and recovery. Recent vision-language models (VLMs) and tool-augmented agents offer strong multimodal reasoning and perception, but they struggle to provide the evidence required for high-stakes verification. To address these limitations, we propose DisasterAgent, an evidence-driven agent that uses a Perception-Augmentation-Generation workflow to generate verifiable disaster reports from bitemporal optical imagery. DisasterAgent first invokes a specialized vision expert toolkit in the perception phase to build a Spatiotemporal Perception Graph (STPG), serving as a structured memory to store and organize disaster-induced changes across space and time. Evidence-based Augmentation (EA) then extracts evidence from the STPG, attaching inline citations that form a closed evidence loop from each statement to the supporting visual evidence. Extensive experiments on the DisasterM3 and RSCC benchmarks demonstrate that DisasterAgent consistently outperforms general-domain VLMs, remote sensing-specialized models, and existing remote sensing agents. Notably, compared with the original model, it improves the average score for disaster report generation on DisasterM3 by 13.5\% and ST5-SCS on RSCC by 15.34\%, providing a more accurate and verifiable solution for disaster emergency response. The code will be available at this https URL.
https://arxiv.org/abs/2611.13776
Weight-space programming allows language models to read a trained neural network's weights and edit them. This opens the door to ``training'' by reasoning rather than through gradient descent. Prior work has demonstrated its functionality and promise for game-playing networks and fixing specific failures in language models, even extending to diffusion models. In this work, we present its applicability to models trained on biosignal data, specifically EEG and ECG data. We show that frontier models are not only able to debug specific faults planted in biosignal-based models without being told what these faults are, but are even capable of writing all the weights of a network from scratch, given only the architecture, the task, and a minimal set of training subjects. In particular, in one set of experiments, a language model was able to match standard gradient-descent training using $6\times$ fewer training subjects, through reasoning alone and without any gradient descent step. Networks written by Claude Opus 5.5 also scored higher than classic hand-crafted EEG pipelines (alpha band power, and common spatial patterns with linear discriminant analysis) when built from the same 5 subjects. We also highlight some of the limitations, which include the inability of language models to improve already well-trained classification models, and their incapacity to reliably recognize, from the weights alone, the task a network was trained on. Overall, our results indicate that weight-space programming can be useful for small networks, such as those deployed on edge devices and wearables, but the concept still requires further investigation before it can be used in practice.
https://arxiv.org/abs/2611.13758
Large language models can reason over scientific literature, but textual plans do not reliably produce biological sequences with the intended properties. Sequence generators capture sequence patterns, yet they do not interpret evidence, choose interventions, or reflect on outcomes. This separation creates an evidence-to-execution gap between scientific reasoning and sequence-level control. We introduce EASER, a reflective agent that connects the two through a learned property interface. The interface consists of property-specific low-rank directions trained offline and fixed during search; an LLM controller (the controller) composes them to steer a frozen diffusion generator. From retrieved evidence, sequence context, and prior outcomes, it proposes intervention hypotheses that specify anchors, editable positions, and coefficients. Probe-and-Steer tests these hypotheses and allocates further samples from their joint predicted responses; reflection updates the agent's memory. On computational antimicrobial peptide design, EASER balances activity, non-hemolysis, and non-toxicity. Explicit hypothesis formulation yields larger multi-objective gains than direct action generation, and ablations support evidence retrieval, episodic history, reflection, and Probe-and-Steer. EASER achieves the highest mean hypervolume and lowest mean IGD+ among the evaluated search policies and generators on screened candidates. These results show that a learned property interface can make literature-grounded reasoning executable at the sequence level.
https://arxiv.org/abs/2610.06190