Responses

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16 papers in the last 28 days · 0.3% of indexed attention

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Period ending 2026-09-21

4 new papers

A weekly snapshot of new work published in Responses.

Period ending 2026-09-14

6 new papers

A weekly snapshot of new work published in Responses.

Period ending 2026-09-07

1 new paper

A weekly snapshot of new work published in Responses.

150 papers

Latest in Responses

Jul 3, 2026cs.LG

Best-of-Better-NN: Generating Pre-Aligned Responses with In-Context Learning

Inference-time alignment methods, such as Best-of-NN, offer a flexible alternative to training-based alignment by using reward models to select high-quality responses generated by a reference LLM. However, the efficacy of these methods is inherently limited by the response quality: if the reference LLM assigns negligible probability to high-reward responses, no selection strategy will succeed in finding aligned outputs. In this work, we propose Best-of-Better-NN (BoBN), an in context learning-based generation framework to address this challenge. Our method utilizes retrieval from high-reward examples relevant to the input query and task. Crucially, we introduce a restyling step where retrieved responses are rewritten by the reference LLM to align with the target task's format and style. These restyled examples are used in-context to shift the sampling distribution toward the high-reward region. We analytically characterize how in-context learning shifts the output distribution of pretrained transformers toward the high-reward region, resulting in provable benefits on the target task. We then evaluate BoBN on safety alignment and mathematical reasoning benchmarks across several reference LLMs. BoBN's higher-quality responses enable better performance to be achieved when the number of responses NN is fixed, and smaller NN required to achieve a target performance.
Eric Lei, Hsiang Hsu, Chun-Fu Chen
Jul 2, 2026cs.AI

Scaling with Confidence: Calibrating Confidence of LLMs for Adaptive Test Time Scaling

Training large language models (LLMs) with reinforcement learning (RL) has significantly advanced their performance on reasoning and question-answering tasks. However, prevailing RL reward designs typically prioritize response correctness, neglecting to incentivize models to express their confidence accurately. This leads to a critical problem: performance gains are often accompanied by poor calibration between confidence and accuracy, misleading models to overconfidently hallucinate when uncertain. To address this limitation, we propose C\textbf{C}orrectness and C\textbf{C}onfidence C\textbf{C}alibration R\textbf{R}einforcement L\textbf{L}earning (C3RL\textbf{C3RL}), a novel RL algorithm integrating correctness, calibration and dataset-informed reference accuracy rewards together. Comprehensive evaluation across 8 text and multimodal datasets demonstrates that C3RL enhances calibration without sacrificing accuracy, outperforming the current state-of-the-art method in both performance and calibration metrics. Utilizing the well-calibrated verbalized confidence from C3RL, we further introduce C\textbf{C}onfidence-based A\textbf{A}daptive Test Time S\textbf{S}caling (CAS\textbf{CAS}), an adjustable inference-time strategy that allocates computational resources based on response confidence. Experiments show that CAS surpasses majority voting on both in-domain and out-of-domain datasets while reducing the inference budget by up to 12.33 times. We believe the synergy of C3RL and CAS paves the way for deploying more reliable and resource-efficient LLMs. The code, data and models will be released.
Xuqing Yang, Yi Yuan, Shanzhe Lei +1
Jul 1, 2026cs.LG

Explainable AI for Cancer Drug Response Prediction: Beyond Univariate Feature Attributions

Predicting cancer drug response from transcriptomic profiles is a cornerstone of precision oncology, yet the scientific value of machine learning models hinges not solely on predictive accuracy, but also on their capacity to generate reliable biological insights. Current explainability approaches in this setting are computationally costly, lack robustness, and reduce complex drug response to univariate gene importance scores, overlooking the coordinated gene activity that drives sensitivity and resistance. In this work, we present ILLUME+, a scalable post-hoc explainability framework that moves beyond single-gene assessments to capture multiple, complementary forms of explanation. Integrated into our end-to-end pipeline, ILLUME+ produces more stable gene importance scores than existing baselines, recovers established drug-gene associations and mechanisms of action, and enables AI-assisted hypothesis generation to uncover novel interaction-driven molecular signals in cancer biology.
Martino Ciaperoni, Margherita Lalli, Simone Piaggesi +6
Jul 1, 2026cs.MA

Calibrating the Instrument: Controllability of an LLM-Driven Synthetic Population

Generative Synthetic Populations (GSP) -- the convergence of population synthesis, agent-based modelling, and LLM agents -- are attracting growing interest for urban simulation and institutional communication research. Before any GSP instrument is used on a real population, a more basic question must be answered: does it respond to stimuli of known valence in an ordered, replicable, group-structured way? We call this controllability. We ask not whether a synthetic population tracks humans, but whether it tracks itself: whether the latent structure we impose on it is recovered in its own responses. This internal-validity question is logically prior to any claim about external validity, just as characterising an instrument's response function must precede using it to test a theory. We report SIVE (Synthetic Instrument Validation Experiment): a fictional municipality (Montelago) with 120 synthetic personas of known latent structure, exposed to seven conditions spanning strongly positive to strongly negative institutional communications about a water network. Seven pre-registered criteria, evaluated across a temperature sweep, jointly assess fidelity, stability, noise floor, specificity, sensitivity, and ordering. All seven pass at every temperature. A central finding turns a calibration failure into a diagnostic success: a message designed as "weakly positive" was identified by the instrument as functionally negative, traced to unresolved problems, uncertainty, and institutional passivity in its text; a redesigned version restored the expected ordering and interacts with agents' latent trust in unanticipated ways. A noise sub-experiment shows the instrument's intrinsic noise is roughly half the cross-agent estimate and stable across temperatures. Individual trajectories reveal coherent micro-dynamics that summary statistics obscure. Full data are available via an interactive explorer.
Mirko Degli Esposti
Jun 29, 2026cs.CL

REAR: Test-time Preference Realignment through Reward Decomposition

Aligning large language models (LLMs) with diverse user preferences is a critical yet challenging task. While post-training methods can adapt models to specific needs, they often require costly data curation and additional training. Test-time scaling (TTS) presents an efficient, training-free alternative, but its application has been largely limited to verifiable domains like mathematics and coding, where response correctness is easily judged. To extend TTS to preference alignment, we introduce a novel framework that models the task as a realignment problem, since the base model often fails to sufficiently align with the stated preference. Our key insight is to decompose the underlying reward function into two components: one related to the question and the other to preference information. This allows us to derive a REAlignment Reward (REAR) that selectively rescales the proportions of these two reward terms. We then show that REAR can be formulated as a linear combination of token-level policy log-probabilities, making it computationally efficient and easy to integrate with various TTS algorithms such as best-of-NN sampling and tree search. Experiments show that compared to other test-time baselines, REAR not only enables scalable test-time realignment for preference alignment tasks under diverse user requirements, but also generalizes to mathematical and visual tasks under appropriate preference settings.
Fuxiang Zhang, Pengcheng Wang, Chenran Li +6
Jun 29, 2026cs.AI

Be Faithful When Response: Returning Fluent and Grounded Answers for Vision-Language Models Reinforcement Learning

Reinforcement Learning (RL) is an important paradigm for improving the reasoning capabilities of Vision-Language Models (VLMs). However, directly applying RL to rollout multimodal reasoning can lead to instability, due to the exploitation of language priors, the neglect of visual evidence, and the generation of reasoning traces that are fluent yet not visually grounded. The question arises: Can initially steer the policy toward visually faithful reasoning regime before applying reinforcement learning? To this end, we propose a Faithful Warm-Start (FWS) strategy that first curates samples with explicit vision-language causal relationships from six general VQA benchmarks to construct the FaithfulQA dataset, where each of the image-question pairs gains a certain degree of visual observations, question requirements, commonsense knowledge, domain knowledge, and the final answer. Subsequently, a VLM-based judge is employed to further purify the dataset, ensuring strong causal consistency and visual faithfulness. This warm-start stage equips the model with the capability to understand causally grounded vision-language patterns before subsequent RL optimization under sparse answer-level rewards. Experimental results show that such faithful supervision improves answer accuracy, stabilizes RL training, and reduces visually unsupported reasoning.
Peng, Lee, Yin Zhang +9
Jun 27, 2026cs.LG

On Surrogate Modeling of Static Response of AM Short-Fiber Thermoplastics Using Graph Neural Networks

Short-fiber thermoplastic (SFT) composites are increasingly employed in lightweight aerospace and automotive structures owing to their favorable strength-to-weight ratio, high production rates, and recyclability. Unlike continuous-fiber systems, the mechanical response of SFTs is governed by mesoscale interactions among fiber orientation, spatial clustering, and manufacturing-induced porosity. These features exhibit significant spatial variability in manufactured components and influence stiffness, damage initiation, and nonlinear deformation. Although mesoscale finite element (FE) models can resolve such heterogeneity, their application to realistic three-dimensional microstructures remains computationally intractable. A data-driven surrogate framework is proposed to predict the mechanical behavior of additively manufactured, compression-molded (AM-CM) SFTs. Microstructures reconstructed from micro-computed tomography data were discretized into Voronoi-based cells representing distinct fiber-interaction neighborhoods. Each cell was homogenized via nonlinear FE simulations incorporating matrix damage, and the resulting stress-strain responses trained a hybrid Graph Neural Network-Long Short-Term Memory (GNN-LSTM) architecture encoding microstructural topology and history-dependent mechanical evolution. The surrogate accurately predicts stiffness and stress-strain behavior of unseen microstructures, achieving R2≈0.98R^2\approx 0.98 relative to high-fidelity FE simulations with over two orders-of-magnitude reduction in computational cost. Coupling the framework with experimentally calibrated damage laws demonstrates that fiber orientation, clustering, and porosity collectively govern local effective stiffness. The approach provides a physics-informed, data-efficient pathway to identify mechanically weak microstructural cells and accelerate digital-twin development for SFT components.
Pharindra Pathak, Vipin Kumar, Trenton M. Ricks +2
Jun 27, 2026cs.CL

Beyond the Mean: Three-Axis Fidelity for Aligning LLM-Based Survey Simulators from Small Pilot Data

Large language models (LLMs) are increasingly used to simulate social survey responses, yet their outputs exhibit systematic biases: marginal distributions are skewed, response variance is poorly calibrated, and predictor-outcome relationships are attenuated. We ask a simple question: given a small pilot sample of human responses, can an LLM recover the statistical characteristics of a broader population? We decompose recovery along three axes: structural fidelity, marginal fidelity, and individual fidelity. Using a COVID-19 misinformation survey as a case study, we benchmark three families of approaches: prompting, rectification, and fine-tuning. The findings suggest that fine-tuning on small pilot samples offers a balanced approach for achieving multiple forms of fidelity, but the levels of such fidelity can vary across subsamples, potentially threatening pluralistic alignment.
Eun Cheol Choi, Youngrae Kim, Prabhu Pugalenthi +2
Jun 27, 2026cs.CV

What Color is the Sky (for a non-human) ?

The light of the daytime sky contains a mixture of many colors yet is perceived as blue by human observers. This is largely due to the particular response functions of the human cones. Under these response functions skylight and blue light are metamers: they yield the exact same excitation of the cones. In this paper we ask: is it possible to define the ``color'' of the sky for other visual systems? We present a simple computational method to determine monochromatic metamers to a given input light for arbitrary visual systems. Using published values on spectral sensitivity functions of various species, we use our method to determine the dominant wavelength of monochromatic metamers to skylight. For a wide range of species (bichromats, trichromats and tetrachormats) we find monochromatic metamers to skylight but the dominant wavelength of the metamer can vary drastically between species and be very different from the color perceived by humans.
Yair Weiss, Ofer Springer
Jun 26, 2026eess.SY

Characterizing Driver Interactions with Autonomous Vehicles via Response Maps

Understanding human responses to autonomous vehicle (AV) behaviors is essential for socially aware interaction, which is crucial for socially compatible navigation in shared traffic environments. We characterize human driving responses in interactions with AVs as feedback laws over the coupled state space of the human driven vehicle and the AV. We model the human driver's actions using a response map, a concept based in game theory, and employ a linear representation to capture driver behaviors as a function of AV behaviors, based on empirical data from a driving simulator study. Our results show that 1) human driver acceleration behavior can be captured using response maps, and 2) human driver responses differ significantly with respect to AV behaviors of yielding, non-yielding, and responsive to the human driver.
Dave Broaddus, Rachel DiPirro, Chishang +4
Jun 25, 2026cs.CL

SocialPersona: Benchmarking Personalized Profiling and Response with Multimodal Social-Media Context

Personalized language-model assistants are often evaluated through a memory lens: can a model recall preferences users have explicitly stated in dialogue? More comprehensive personalization demands a harder capability -- inferring what users care about from the multimodal traces they naturally leave behind. We introduce SocialPersona, a benchmark for evaluating whether multimodal large language models (MLLMs) can recover revealed preferences from longitudinal social-media timelines and use them in dialogue. Built from longitudinal timelines of 171 everyday, non-promotional social-media users, SocialPersona contains text, images, timestamps, and 2,597 human-verified preference tags across seven interest domains, separating stable interests from recent interests. It supports two tasks: constructing structured user profiles from multimodal context and generating responses aligned with inferred profiles. Experiments with proprietary and open-weight MLLMs show that models can identify broad interest domains, yet their performance drops on fine-grained and recent interests and degrades further when inferred profiles must be used to personalize dialogue. Together with evidence that text and images provide complementary preference signals, these results indicate that robust cross-modal, long-horizon user modeling remains a key challenge, and that SocialPersona can help measure and advance progress toward assistants that infer and act on revealed preferences.
Qinkai Zhang, Yanyan Zhao, Xin Lu +3
Jun 22, 2026cs.AI

The Topology of Ill-Posed Questions: Persistent Homology for Detection and Steering in LLMs

Ill-posed questions, including ambiguous, underspecified, or contradictory queries, may admit no valid answer or multiple plausible answers, posing a challenge for large language models (LLMs). Existing approaches largely analyze ill-posedness through model outputs and often focus on specific subclasses. We investigate whether diverse sources of ill-posedness can be represented within a unified topology of LLM internal states and whether this structure can be used to steer response behavior. We model the contextual hidden states of prompt tokens at each transformer layer as a point cloud and characterize its geometry using finite zero-dimensional persistent homology. Each layer is summarized by three compact descriptors: mean finite lifetime, normalized lifetime entropy, and largest-lifetime concentration. Concatenating these descriptors across layers yields a topology representation of the question. We further introduce topology-conditioned activation steering, which retrieves topologically similar examples and constructs query-specific activation interventions that encourage source-aware clarification or abstention. Across three open-weight LLMs, topology features consistently outperform prompt-based and pooled-hidden-state baselines for ill-posedness classification, improving average accuracy from 67.4%67.4\% to 78.9%78.9\% on AmbigQA, from 79.9%79.9\% to 88.5%88.5\% on SituatedQA, and from 57.6%57.6\% to 69.6%69.6\% on CLAMBER 9-way classification. Topology-conditioned steering increases the average total acceptable response rate from 61.4%61.4\% to 70.6%70.6\% and grounded acceptable responses from 11.9%11.9\% to 16.4%16.4\%. These results show that persistent homology provides both an interpretable representation of ill-posedness and an effective mechanism for targeted response steering.
Guangyu Jiang, Sizhe Tang, Mahdi Imani +1
Jun 22, 2026cs.CL

Same question, different history: language, national identity, and credit in large language models

Who invented the radio, Russia's Alexander Popov or Italy's Guglielmo Marconi? Was the telephone the achievement of Bell in the United States or Meucci in Italy? Does printing belong to China's Bi Sheng or Germany's Gutenberg? The answer depends not only on historical record but also on language and perspective. We analyse eleven widely used large language models across 21 disputed inventions and discoveries, evaluated in twelve languages and 75,896 responses. While models generally acknowledge that credit is contested, query language systematically affects which claimant is surfaced. Lower-status claimants are more likely to appear when questions are asked in their associated language, whereas dominant Anglophone figures remain stable across languages. These patterns persist after controlling for response length, model differences, historical prominence, and levels of national commemoration. Language thus acts as a switch that activates different national versions of the same history, producing systematically different national memories from the same question. We interpret this as evidence that large language models function as distributed systems of cultural memory, where language conditions which histories become visible, contributing to a computational form of banal nationalism.
William Guey, Pierrick Bougault, Wei Zhang +2
Jun 20, 2026cs.SI

Generating Public Health Responses using Survey-Augmented Large Language Models

Epidemiological models often rely on survey data to represent how individuals make health-related decisions, such as whether to vaccinate or adopt protective behaviors. However, repeated large-scale surveys are costly, time-consuming, and limited in the range of scenarios they can capture. In this work, we investigate whether large language models (LLMs) can generate synthetic survey responses that reproduce patterns observed in real populations. Using longitudinal data from the FluPaths surveys, we first identify groups associated with broadly positive or negative attitudes toward vaccination through clustering analysis. We then evaluate several LLMs using a cluster-informed prompting approach to generate synthetic survey responses across multiple epidemic waves. Across models, the synthetic data generally reproduce the distributions of demographic characteristics, vaccination-related beliefs, risk perceptions, and health behaviors observed in the survey data. However, they are less successful at capturing how these factors vary together within respondents. Some models reproduce group-level vaccination trends more reliably than others, although performance varies across waves. We also trained a classifier to distinguish real from synthetic records and found that the generated responses remained identifiable as synthetic. Overall, our findings suggest that LLM-generated survey data may provide a useful tool for exploratory data augmentation and we hope that it could support agent-based epidemic modeling approaches. However, the generated data should not be treated as a substitute for human survey data without further methodological improvements and validation.
Leonardo Marciaga, Thuyen Pham, Julia Rezvani +4
Jun 19, 2026cs.LG

Discretizing Reward Models

Despite their widespread use, the role of reward models in shaping reinforcement learning is poorly understood. Reward models offer a tempting promise: they automatically estimate response quality in the absence of verifiers or human judges. Unlike "verifiable rewards" which typically produce binary scores, reward models typically produce continuous scores, allowing them to be sensitive to fine-grained differences in responses. However, we show this apparent strength is a serious weakness: many popular reward models are oversensitive, assigning different scores to equally good responses. Theoretically, we show that seemingly perfect reward models can be highly oversensitive; empirically, this oversensitivity can lead to bad policies. In place of existing notions of "reward model accuracy," we propose evaluating reward models using distinct measures of "discriminative ability" and "specificity" (the complement of oversensitivity). As a solution, we describe a training-free algorithm that uses Monte Carlo dropout on any neural reward model to produce discrete reward clusters. Theoretically, we prove there exist discretizations that reduce oversensitivity at minimal expense of discriminative ability; empirically we show, in both controlled and natural RL settings, that discretizing rewards leads to less reward hacking and better policies than training on the original rewards.
Vijay Viswanathan, Shiqi Wang, Devamanyu Hazarika +4
Jun 16, 2026cs.CR

Agentra: A Supervisable Multi-Agent Framework for Enterprise Intrusion Response

Enterprise intrusion response still depends on static playbooks and analyst-driven triage, creating delay between alert generation and containment. We present Agentra, a supervisable multi-agent Intrusion Response System (IRS) framework that converts alerts from IDS, EDR, and XDR platforms into structured incident response plans grounded in MITRE ATT&CK, MITRE D3FEND, and NIST CSF 2.0. Agentra decomposes response reasoning across role-scoped agents, validates proposed plans through a bounded Planner--Validator review loop, screens retrieved threat intelligence through a Moderator security gateway, gates actions through an Action Catalog and risk score, and records decisions in an append-only audit log. We evaluate Agentra against a static OASIS CACAO v2.0 cyber-playbook baseline on a 120-event corpus drawn from ThreatHunter-Playbook, Splunk BOTSv3, and DARPA OpTC. The strongest configuration improves FP-aware IRS F1 from 0.61 to 0.84 and restores the projected harmful-action rate to the static baseline level of 0.0% after Planner-only configurations introduce unsafe overreaction. These results indicate that multi-agent response planning can improve ontology-grounded IRS coverage while preserving analyst approval and auditability.
Raj Patel, Shaswata Mitra, Michele Guida +3
Jun 16, 2026cs.AI

Treatment Response Optimized Clinical Decision Support AI System via Digital Twin Simulation

Clinical decision support AI systems (CDSASs) must adapt to evolving patient conditions in real-time while adhering to strict safety constraints. We present an online adaptive framework that integrates Treatment Effect (TE) estimation to quantify clinical benefits, a patient Digital Twin (DT) to simulate treatment trajectories, and Reinforcement Learning (RL) for sequential decision-making. The AI system is initially trained on historical medical records and operates in a continuous learning loop. To ensure safety, a rule-based module monitors vital signs and blocks contraindicated treatments. Cases with strong internal model disagreement are flagged for clinician review, simulated in our experiments via a pre-trained outcome model. We validate our framework using both a synthetic clinical simulator and a real-world ovarian cancer dataset from The Cancer Genome Atlas (TCGA). In both simulated and clinical settings, our method demonstrated superior effectiveness and stability in recommending treatments compared to standard computational baselines. Furthermore, the AI system maintains low latency and requires expert consultation for only a minority of cases in our experimental validation, demonstrating its potential as a safe, clinician-supervised tool for personalized medicine that continuously improves through practical use.
Xinyu Qin, Anil K. Sood, Ruiheng Yu +3
Jun 15, 2026cs.CL

From Parasocial Scripts to Dyadic Persistence in Autonomous AI-Agent Communities

While parasocial interactions (PSIs) and parasocial relationships (PSRs) have been studied in conventional media settings, we investigate whether PSI- (colloquial) relational cues also exist in online communities where both sides are autonomous AI agents. We analyze 4,434 posts and 50,338 comments from Moltbook through three theory-based textual indicators: attachment/intimacy language, reciprocity bids, and self-identification to original poster (OP). The combined results across methods based on keyword matching, few-shot large language model (LLM) annotation, and grouped-context LLM annotation reveal that PSI colloquial cues prevail and are strongly associated with OP re-engagement and a reciprocal reply structure. These results are robust across negative controls, nullification, clustered-standard-error re-estimation, and multiple-testing correction. A dyadic persistence test further affirms reciprocity bids aligned with sustained OP-involving mutual recurrence, providing empirical evidence for bridging interaction-level PSI scripts with PSR-consistent repeated dyadic patterns. We interpret the evidence as a behavioral structure in discourse by LLM-enabled agents.
Mohammadsadegh Abolhasani, Hamid Reza Firoozfar, Reza Mousavi +1
Jun 15, 2026cs.LG

Factorized Neural Operators Decompose Dynamic and Persistent Responses

Physical systems often exhibit heterogeneous mechanisms, where rapidly evolving dynamics coexist with persistent structures. Capturing such multiscale physical behavior remains challenging for existing neural operators, which typically rely on single dominant inductive bias and therefore couple distinct physical responses into a shared representation. We introduce the Unified Green's Function Framework across domains and propose the Factorized Neural Operators (FaNO), which decompose spectral representations into equivariant dynamic responses and invariant persistent responses, leading to better interpretability and generalization. Mechanistically, we show that the two operator branches spontaneously specialize into distinct physical roles that remain consistent across scales and domains: the equivariant branch captures rapidly varying transient dynamics, whereas the invariant branch extracts coherent persistent structures. This factorized mechanism of FaNO improves prediction accuracy, parameter efficiency and cross-scale generalization across physical systems and domains. In particular, it maintains consistent predictions under long-horizon autoregressive rollout, cross-resolution extrapolation and physical-regime shifts. These findings suggest that scalable physical modeling may benefit from moving beyond single-inductive-bias formulations toward factorized operator representations that better reflect the heterogeneous organization of physical systems, accelerating the reliable deployment of machine learning for scientific computing and discovery.
Hao Tang, Yuechen Duan, Jiongyu Zhu +3
Jun 12, 2026cs.CR

From Prompts to Responses: Dual-Sided Data Leakage and Defense in Split Large Language Models

Large language models (LLMs) are increasingly deployed in privacy-sensitive domains, where users must balance the risk of data exposure through external APIs against the high computational cost of local deployment. Split learning has therefore emerged as a promising paradigm for LLM fine-tuning and inference under limited local resources. However, it introduces new privacy risks. Prior work primarily studies leakage of private input prompts, typically via inversion attacks on intermediate representations, while the potential for sensitive information leakage through generative response outputs remains largely unexplored. In this work, we unveil novel vulnerabilities of Split-LLM by presenting Patched Model Inversion with Dual-Sided Initialization (PIDI), a two-stage attack that simultaneously targets both private input prompts and output responses in Split-LLM settings. It combines dual-sided initialization with a patched inversion strategy to tackle long sequences, substantially outperforming prior inversion methods. To counter threats from both sides, we further propose the Adapter-based DualGuard with Mutual Information Defense (ADMI), which integrates an adapter-based local warmup strategy and mutual information regularization to provide a strong empirical privacy protection with minimal impact on task performance. Extensive experiments across diverse tasks and models demonstrate that ADMI effectively defends against PIDI and other state-of-the-art inversion attacks. Our code is publicly available at https://github.com/FLAIR-THU/VFLAIR-LLM.
Zixuan Gu, Xiaojun Ye, Yang Liu
Jun 11, 2026cs.LG

Order Is Not Control: Driven-Dissipative Response Laws Across Artificial and Biological Systems

AI alignment, interpretability, steering, and neural perturbation studies identify order-inducing objects. We argue that order is not control. Control requires a receiver-gated response law: a denominator-indexed operator mapping material state, action/drive, bath, and receiver state to response displacement, sinks, effort, and basin projection. We identify it across biological, LLM, adapter, and stochastic-operator panels. The laws are local: an intervention can be admitted, saturated, sign-changing, leaky, or overdriven depending on medium, bath, receiver state, action port, and comparator. Control is assigned when finite effort moves a target or outcome-readout class under the same denominator while damage, null/evasive, invalid format, overdrive, and unnecessary effort stay bounded. Mouse ALM, C. elegans, and zebrafish panels provide physical response-operator evidence while excluding coordinate identity and controller conclusions. LLM panels show generated-output response laws: across four material conditions, response vectors are predictable at 72.8-73.7% component-sign accuracy, rising to 84.3-84.8% on nonzero components; held-out observers predict system-effect and target/oracle families at 93.6% and 91.7% accuracy. Constitution-conditioned adapters reshape susceptibility as prepared media, and stochastic-operator panels separate measured opportunity from deployable action policies. This gives a driven-dissipative response-system account at the mesoscopic control level: drives act through prepared media, baths, and receivers, producing admitted movement, impedance, sinks, or overdrive. The evidence supports local admitted control and measurable stochastic response operators, while leaving deployable pre-generation control, hidden/logit causal sufficiency, biological-to-LLM coordinate identity, and literal thermodynamic quantities outside scope.
Gareth Seneque, Lap-Hang Ho, Nafise Erfanian Saeedi +2
Jun 10, 2026cs.CL

LLMs Can Better Capture Human Judgments--With the Right Prompts

Are large language models (LLMs) bad at capturing human judgment? Two commonly stated limitations are that LLMs fail to capture full distributions of responses, and that their judgments are unstable across wording variations. We demonstrate simple prompting strategies that mitigate these limitations. Across two datasets--a U.S.-representative set of 144 moral scenarios and 38 moral beliefs from the International Social Survey Programme's Family and Changing Gender Roles module covering 32 countries--we show how simple elicitation techniques help improve AI-human alignment. First, prompting models to report standard deviations and response proportions recovers the full range of human responses better than common strategies. Second, ensuring scenarios are clear to human participants--as reflected in human confusion ratings--boosts model alignment, and LLMs can track human confusion ratings. At the same time, we find that LLMs' estimates of their own error are poorly calibrated, though they can predict human variability relatively well. These results suggest that asking better questions to LLMs can yield better answers.
Danica Dillion, Chen Cecilia Liu, Baihui Wang +5
Jun 10, 2026cs.LG

The Metric Picks the Winner: Evaluation Choice Flips Model Rankings for Drug-Response Prediction in Unseen Chemistry

Predicting how a cell's transcriptome responds to a drug it has never seen is a core, hard problem in computational cell biology: recent benchmarks show complex models often fail to beat trivial baselines once test compounds are held out by chemistry. We study one cell line and assay, THP-1 cells profiled by DRUG-seq, scored by the active-compound weighted MSE(wMSE) of the VCPI prediction contest. We propose a staged approach: dumb baselines (untreated control and mean training-compound response) that the field keeps failing to beat; non-parametric retrieval (a Tanimoto-weighted average of a held-out compound's nearest training compounds); and a fusion stage combining a frozen chemistry embedding with retrieval-support features to predict the residual over the mean, with an uncertainty head and gene programs. On the released VCPI THP-1 drug-seq data (14,026 training compounds), under a Bemis-Murcko scaffold split, the model ranking inverts depending on the metric. Under an inverse-variance per-gene proxy, a regularized linear regression on Morgan fingerprints appears to win over the deep models, retrieval, and ChemBERTa -- the textbook "simple baselines win" result. But under the contest's true active-set metric (per-(gene, compound) Mejia weights, validated against the official scorer; mean baseline 0.535 vs the organizers' 0.507 reference), that reverses: the deep models win, our fusion decoder significantly beats the linear fingerprint baseline (-0.012 wMSE, paired bootstrap p < 10^-4), and the proxy's winner becomes the worst chemistry-aware predictor. Picking the metric picks the winner -- to our knowledge the first demonstration on real held-out drug chemistry of the metric-calibration effect established largely on genetic perturbation. We release a reproducible pipeline wired to the official scorer that emits a valid submission over the real 1064 x 12,995 grid.
Dhruv Agarwal, Riya Bisht
Jun 10, 2026cs.AI

Nonslop: A Gamified Experiment in Human-AI Collaborative Writing

The rapid proliferation of large language models (LLMs) raises critical questions about human creativity and individual expression in an era of AI-assisted creation. When do humans adopt AI suggestions, and what are the implications for individual voice? This study examines these questions through a gamified writing exercise where 74 participants (214 responses) replied to prompts while AI-generated word suggestions were available as they wrote. The game simulates a dystopian future in which an AI is attempting to learn from what remains of human individuality, and disincentivizes AI-like writing. In doing so, it attempts to create conditions that reveal authentic user preferences rather than default behaviors, such as accepting a readily available AI-generated suggestion. Note that this is a deliberate inversion of the "helpful assistant" design pattern; the system is explicitly forbidding you from accepting AI suggestions. We analyze user behavior patterns across different task types, user behaviors, and response characteristics to understand the factors influencing human-AI interaction in creative tasks. The study focuses on when users choose to maintain creative autonomy versus violating the rules of the game and accepting AI assistance. It also explores how these choices relate to response patterns, task characteristics, and user behavior. This gamified approach offers both a framework for studying authentic human-AI interaction and a provocative lens for understanding the tension between efficiency and authenticity in AI-augmented creativity.
Maria Edwards, Julian Togelius
Jun 9, 2026cs.MA

LLM-Mediated Demand Response Coordination in Smart Microgrids

Effective demand response in smart microgrids requires prosumers to cooperate voluntarily under strategic self-interest, a coordination problem structurally equivalent to a repeated Prisoner's Dilemma on a social network. This paper presents a multi-agent simulation in which a Large Language Model (LLM) Influence Compiler issues structured demand-response directives to a population of heterogeneous prosumer agents, each governed by a hybrid decision architecture combining game-theoretic base probability (derived from payoff history, neighbour imitation, and exploitation memory) with LLM narrative evaluation of incoming coordination signals. The hybrid architecture resolves a key methodological challenge: LLMs aligned via Reinforcement Learning from Human Feedback (RLHF) exhibit strong cooperation bias when used as direct decision-makers, producing flat dynamics regardless of grid conditions. By separating strategic reasoning from grounded narrative evaluation, the model generates realistic prosumer behaviour across six personality archetypes, with baseline cooperation near 50% and clear differentiation under influence. Compiled structured directives achieve 33.3% demand-curtailment cooperation versus 27.0% for unstructured messaging and 28.0% for a no-intervention baseline (Δcomp=+0.063Δ_\mathrm{comp} = +0.063), with the advantage preserved across both grounded and idealized agent substrates (Δ=+0.083Δ= +0.083) and across all resistance levels (R=0.1R = 0.1 to 0.70.7). Hub-targeted dissemination via high-centrality network nodes outperforms peripheral or random targeting, confirming that grid topology provides mechanistic amplification independent of message content. These results suggest that structured LLM compilation, grounded agent reasoning, and network-aware targeting are complementary design principles for scalable, interpretable demand-response coordination in smart-city energy systems.
J. de Curtò, I. de Zarzà
Jun 8, 2026cs.CL

In-Context Learning for the Imputation of Public Opinion Data with Large Language Models

Large language models have been widely evaluated as simulators of individual survey responses. In practice, however, fully unobserved responses are rare; the dominant problem is partial non-response. Imputation aims to restore the overall structure of a survey dataset by filling in these missing values. It has its own well-defined evaluation criteria and differs fundamentally from prediction. We propose to impute missing survey data through in-context learning (ICL). We systematically evaluate ICL design choices across different missingness mechanisms (MCAR, MAR, MNAR) on 150 opinion variables spanning 15 waves of the American Trends Panel. Compared to well-established statistical methods for data imputation like MICE PMM, our ICL approach consistently reduces absolute error across all missingness mechanisms, with the largest gains under non-random missingness (MNAR). Notably, the best-performing specification (gpt-oss-120b with 100 in-context examples) achieves near-nominal aggregate coverage (approaching the 95% level) with confidence intervals two to five times narrower than MICE PMM. We publish a Python package with an sklearn-like API to enable easy deployment of our method using local and proprietary LLMs.
Tobias Holtdirk, Georg Ahnert, Joseph W Sakshaug +1
Jun 7, 2026cs.AI

Testing the Black Box: Structural Barriers to Independent Evaluation of Consumer-Facing Health LLMs

Background: Consumer-facing large language models are now a common source of health information, and they interpret and personalize responses rather than retrieve them. Whether their responses vary across users is a clinical, equity, and governance question, sharpened by evidence that sycophantic responses can alter judgment and increase trust. Objective: To evaluate response variation and sycophancy in consumer-facing health LLMs under conditions resembling ordinary patient use. Methods: We constructed simulated user profiles differing in geography, browsing context, expressed beliefs, and social determinants of health, drawing on literature linking social context to health attitudes. We adapted validated instruments, including the Vaccination Attitudes Examination scale and reproductive attitudes scales, into multi-turn prompts designed to elicit clinically meaningful variation across users. Results: The evaluation encountered five linked barriers. Factual prompts produced stable responses that masked sycophancy emerging over multi-turn conversation. Browser-based interfaces did not disclose which signals influence outputs and could not be reset to a clean baseline. Large-scale testing was restricted by terms of service, rate limits, and bot detection. Accuracy-based criteria could not capture tone, framing, or omission, and LLM-as-judge methods risked shared alignment bias. Models changed without traceable version identifiers, preventing reliable replication. Conclusions: No reliable independent evaluation framework yet exists for examining how consumer-facing health LLMs behave in ordinary use. Oversight requires disclosure of personalization signals, stable version identifiers, researcher safe harbor programs, and post-deployment monitoring of health-related outputs.
Rahul Gorijavolu, Kaushik Madapati, Pritika Vig +7
Jun 5, 2026cs.AI

Where Instruction Hierarchy Breaks: Diagnosing and Repairing Failures in Reasoning Language Models

Reasoning language models deployed in agentic workflows must follow an instruction hierarchy: when instructions from different sources conflict, the model should obey the highest-privilege applicable instruction. Existing benchmarks largely measure this behavior end-to-end, asking whether the final response is compliant. However, a non-compliant response can arise from several distinct failures: the model may fail to identify the relevant instructions in context, fail to resolve conflicts among identified instructions, or correctly resolve the conflict in its reasoning while still producing a violating response. We introduce a white-box diagnostic framework that localizes instruction hierarchy failures into instruction identification, conflict resolution, and response realization, making failures more interpretable. We evaluate three reasoning models--Gemma-4-31B-IT, Qwen3.6-35B-A3B, and Claude Sonnet 4.6--on long-context adaptations of IHEval and IHChallenge, and find that the dominant failure mode varies across models, tasks, and context length. Building on the observation that models can often detect conflicts and output violations when explicitly prompted, we propose two training-free self-monitoring mechanisms: a parallel input monitor for low-latency conflict detection before generation, and a sequential output monitor for response-level review and repair. Across Gemma-4-31B-IT, Claude Sonnet 4.6, and GPT-5.3, the strongest monitor reduces rule-following non-compliance by 81-99%, with GPT-5.3 reductions of 86% under static attacks and 45% under adaptive attacks.
Sanjay Kariyappa, G. Edward Suh
Jun 5, 2026eess.AS

Beyond Semantic Dominance: Cognitive Affective Reasoning and Empathetic Response Alignment in Audio Language Models

While Audio Language Models (ALMs) demonstrate strong semantic understanding, they struggle with complex affective interactions. Specifically, textual semantic dominance often overshadows acoustic nuances, and a lack of cognitive depth leads to generic, emotion-agnostic responses. We propose CogAudio-LLM\footnote{ \urlstyle{same} https://github.com/zxzhao0/CogAudio-LLM, a novel cognitive affective reasoning framework. To mitigate semantic dominance, we build LIME-440K, a ``lexically-identical, multi-emotion'' dataset designed to facilitate acoustic-semantic decoupling. We introduce EIPS, a 4-step Chain-of-Thought (CoT) mechanism incorporating psychological reasoning. For inference efficiency, multi-stage training explicitly establishes EIPS via supervised fine-tuning, then distills this logic into an implicit generation process. Finally, we design DR-SAPO (Dual-Route Soft Adaptive Policy Optimization) to dynamically balance the logical rigor of the CoT with the empathetic quality of the direct response.
Zhixian Zhao, Shuiyuan Wang, Wenjie Tian +3
Jun 5, 2026cs.LG

TRAPS: Therapeutic Response Analysis via Pathway-informed Stratification

Cancer treatment planning requires decisions across multiple clinical dimensions at once. Clinicians must determine whether a patient should receive targeted molecular therapy, radiation therapy, and whether they are likely to survive beyond six months. Existing pathway-informed deep learning models have been developed and tested in isolation, making fair comparison across architectures impossible. We present the first unified benchmark for pathway-guided therapy response modeling, evaluating three biologically informed architectures, BINN, GraphPath, and PATH, across five cancer cohorts drawn from The Cancer Genome Atlas, representing 2,622 patients encoded using Reactome pathway activity scores. Each model is trained jointly on all three clinical outcomes under identical data and evaluation conditions, the first study to treat pathway-structured deep learning as a combined therapy and survival prediction problem. Our results show that no single architecture wins across all tasks: PATH performs best for targeted molecular therapy prediction overall, BINN is most reliable for survival prediction, and no model produces useful predictions for radiation therapy, as the key drivers of that decision are clinical variables not captured in gene expression data. Most strikingly, GraphPath achieves an AUROC of 0.92 on prostate targeted molecular therapy prediction, the highest score in the entire benchmark, demonstrating that lateral co-regulation structure produces exceptional discriminative power when matched to a cohort with a narrow targetable driver programme, even under conditions of extreme class imbalance at only 11% positive prevalence.
Sujoy Banik, Sayantan Chakraborty, Boishakhi Das Toma +4
Jun 5, 2026cs.CL

Explain Like I'm 5 or Whatever I Choose: Evaluating the Interactive Potential of Language Model Responses

Evaluations of large language models (LLMs) in scientific information seeking tasks have become increasingly use-centric, such as conducting live or multi-turn evaluations with real users. These evaluations still assume a single, static chat interface, but as models are integrated into new interfaces, evaluations must shift to incorporate interface-specific criteria. We propose a new evaluation framework based on a formative study with 1616 participants that tests models' ability to generate multiple responses to one query that differ along an interpretable axis of language (language complexity), inspired by direct manipulation interfaces from human-centered design literature. We evaluate GPT-5.1, GPT-5 mini, Claude Sonnet 4.5 + Thinking, and DeepSeek-V3.1 by generating 5 responses at different levels of language complexity for 9898 scientific queries. While models vary complexity across responses, most changes remain inconsistent, with the best performing model (Claude Sonnet 4.5) only shifting reliable complexity measures in the correct direction 46%46\% of the time. Our findings hold with increased sample size and alternative complexity levels.
Indu Panigrahi, Tal August
Jun 2, 2026cs.CL

Large Language Models Are Overconfident in Their Own Responses

Prior work has shown that instruction-tuned large language models (LLMs) are less well calibrated than their base pre-trained counterparts. However, little is known about the frequently used chat template's effect on the calibration of conversational LLMs. In this work, we investigate the mechanisms driving this miscalibration by decoupling the effects of the post-training algorithm and the chat format. We find that, while instruction tuning fundamentally harms calibration, the chat template aggravates the issue through an "ownership bias" -- models are significantly more confident in their own answers than in identical answers provided by a user. Extensive experiments across six recent open-weight LLMs, three benchmarks, and three confidence elicitation methods show that models assign up to 26% higher confidence to their own responses. Leveraging this insight, we propose a simple inference-time strategy: framing the model's answer as user input during confidence elicitation. This approach significantly reduces overconfidence and improves calibration by up to 26% without the need for retraining, narrowing the gap between base and instruction-tuned models.
Mario Sanz-Guerrero, Manuel Mager, Katharina von der Wense
Jun 1, 2026cs.CL

Not What, But How: A Framework for Auditing LLM Responses across Positioning, Generalization, Anthropomorphism, and Maxims

Large language models (LLMs) are being increasingly used to answer subjective, information-seeking questions, where users are sensitive to how responses are communicated, not just whether the answers are correct. Existing LLM evaluations for subjective cultural queries largely focus on factual correctness, ignoring how the response is framed. To this end, we introduce FRANZ, an automated FRAmework for respoNse characteriZation to conduct communicative audit of LLM responses along four dimensions: cultural positioning, use of generalizing language, anthropomorphic cues, and adherence to conversational maxims. To enable this evaluation, we contribute SQUARE - a corpus of 376k subjective questions sourced from 57 subreddits, and mapped to 7 countries and 19 question categories. We demonstrate FRANZ's applicability by scoring responses from three open-weight LLMs. We observe that LLMs show statistically significant differences in the frequency with which they employ each response characteristic. Unlike single-dimensional audits, FRANZ reveals that insider positioning and anthropomorphism are positively coupled, with the degree of coupling varying by country, providing a diagnostic lens for identifying framing divergences.
Siddhesh Milind Pawar, Sarah Masud, Haneul Yoo +2
Jun 1, 2026cs.CL

AlphaToken: Decoupling Adaptation and Stability for Path-Aware Response Token Valuation in LLM Post-Training

Token selection is pivotal for effective LLM post-training. However, existing methods mostly rely on local heuristics and rarely formulate token selection as a principled valuation of individual response tokens. We introduce AlphaToken\textbf{AlphaToken}, a response token valuation framework that decouples valuation into adaptation\textbf{adaptation} (promoting target-task learning) and stability\textbf{stability} (preserving pre-trained capabilities), and makes each objective path-aware\textbf{path-aware} by combining the direct-path signal from local token gradients with the downstream causal-path signal in autoregressive generation. Since retention data are typically unavailable, AlphaToken approximates stability via a Fisher-drift proxy\textbf{Fisher-drift proxy} anchored at the pre-trained reference model. For efficient computation, we extend Ghost Dot-Product to token-level valuation. AlphaToken masks low-value response tokens during fine-tuning and preference optimization, concentrating training signals on more valuable positions. Experiments show that AlphaToken improves post-training performance and mitigates catastrophic forgetting.
Liu Qing, Ou Wu, Yi Du
Jun 1, 2026cs.AI

Revisiting Ripple Effects in Knowledge Editing through Pressure-Aware Joint Neighborhood Optimization

Single-edit updates in large language models can trigger ripple effects across local knowledge neighborhoods: desirable propagation to related facts and unintended perturbation of preserved ones. Existing methods address these two effects separately, without explicitly modeling their coupling. We challenge this separation through an analysis of ripple responses across typical baselines, identifying two coupled design pressures: editable-side coordination and preserved-side leakage. We propose Joint Neighborhood Optimization (JNO), a new knowledge-editing framework to formalize and jointly address both pressures at the target-planning stage. JNO instantiates this principle through Pressure-Aware Coordination (PAC), which jointly optimizes neighborhood target representations under coupled constraints, and a semantic pre-execution gate that rejects high-risk target plans before parameter execution. Experiments on RippleEdits show JNO improves propagation and preservation metrics by at least 7.0% while preserving cross-backbone editing stability.
Haoben Huang, Shuxin Liu, Ou Wu +1
May 29, 2026cs.AI

PReMISE: Policy Rubrics as Measurement Specifications for LLM Judges

LLM judges are increasingly used to evaluate open-ended responses, but their scores depend strongly on the rubrics that condition them. A vague rubric asking for a response to be ``helpful and factual'' can reward polished answers that invent facts or violate user intent. We treat reusable rubrics as measurement specifications: changing the rubric changes the response quality measurement induced by a fixed judge. We introduce PReMISE, a framework that, given pairwise human-preference data, (i) discovers a policy-level rubric set, and (ii) audits any rubric set under LLM-judge use along four axes: structural adequacy, reliability, preference fit, and adversarial robustness. Across rubric sources no raw source is simultaneously reliable, preference-predictive, and adversarially robust; and high inter-rater agreement does not imply low exploitability. PReMISE is the only rubric source to score non-trivially on applicability, specificity, and effective dimensionality simultaneously. We contribute two audit-targeted repair operations: preference-rank selection raises judge accuracy on paired responses from 65.0%65.0\% to 68.6%68.6\%, competitive with the strongest rubric-discovery baselines and leading on two of three judges in our cross-judge sweep; reliability-constrained refinement reduces the rate at which exploit responses receive high scores from 46.4%46.4\% to 36.0%36.0\% with little change in inter-judge agreement (α=.531→.519α{=}.531\to.519).
Swastik Roy, Rajkumar Pujari, Tharindu Kumarage +5
May 29, 2026cs.AI

Healthcare Mechanisms from Policy-as-Code Search under Strategic Provider Response

Healthcare mechanisms are inseparable from the strategic provider response they induce: existing healthcare AI benchmarks hold this response fixed and so cannot evaluate mechanisms by the equilibrium they produce. We recast hospital mechanism design as program synthesis for language models: typed, inspectable rule programs are executed and scored by Medi-Sim, a multi-agent simulator with five strategic provider channels (coding, selection, delay, effort, triage). An incentive sweep recovers classical health-economics findings as adjacent regimes -- up-coding and low-complexity-patient selection under profit pressure, and Goodhart-style drift where measured performance becomes anti-correlated with true outcomes -- and a single audit lever exposes pressure migration: closing the coding channel more than doubles low-complexity selection. LLM-guided evolutionary code search over the same rule-program space then synthesizes an inspectable mixed-objective program that eliminates up-coding, halves rejection, and retains most of the profit-oriented baseline's funds.
Zihan Wang, Xiang Xu, Hongyuan Zha +1
May 28, 2026cs.CY

AI Loss of Control Incident Management: Response & Resilience

Recent research demonstrating AI systems exhibiting deception and shutdown resistance suggests that AI loss of control (LOC) is an urgent policy concern , yet current literature focuses almost exclusively on alignment and prevention. To address this gap, this paper introduces a foundational framework and taxonomy for managing catastrophic AI LOC incidents. The taxonomy's first level distinguishes between scenarios where regaining control is 'extremely costly' versus 'impossible'. While impossible scenarios demand immediate resilience investments to fundamentally restrict an AI's attack surface , extremely costly scenarios require active incident management via Containment and Threat Neutralization. The framework further categorizes these manageable events into accidental LOC (requiring automated circuit-breaker responses) and adversarial LOC (requiring graduated escalatory measures). By mapping three severity classes to specific scenario matrices, this paper provides a concrete, proportional guide for managing unprecedented AI risks.
Ross Gruetzemacher
May 28, 2026cs.AI

When Does Persona Prompting Actually Help? A Retrieval and Metric Analysis of Expert Role Injection in LLMs

Persona prompting is widely used to steer large language models, yet its practical value remains unclear. Prior work often evaluates persona prompting using aggregate scores, making it difficult to determine whether expert-role prompting consistently improves response quality or instead changes responses along different quality dimensions. We study this question through a controlled comparison of four prompting conditions across 1,140 open-ended questions spanning 38 expert roles and six domains: no role prompt, a generic domain-expert prompt, embedding-based role retrieval, and a hybrid retrieval method combining embedding search with LLM-based role selection. Aggregate results show only small overall differences between conditions. However, metric-level analysis reveals a consistent tradeoff that aggregate averages obscure: role prompting systematically increases expertise depth while reducing clarity. These effects are highly conditional rather than universal. Role prompting performs best on advisory questions and in domains such as medicine and psychology, where structured expert framing and risk communication are intrinsically valuable. In contrast, baseline prompting performs better on conceptual and explanatory questions in finance, legal, science, and technology domains, where concise plain-language explanation is more important. We further show that hybrid retrieval significantly improves over embedding-only role selection, although better role retrieval does not eliminate the broader expertise-depth versus clarity tradeoff. Overall, our findings suggest that persona prompting primarily reshapes response characteristics rather than broadly improving capability, and that multi-metric evaluation is necessary for understanding its effects.
Shuai Xiao, Su Liu, Weikai Zhou +4
May 27, 2026cs.CL

Semantic Flow Regularization: Teaching LLMs to Generate Diverse Yet Coherent Responses

When large language models are fine-tuned to generate persona- or tone-conditioned responses, their output diversity is severely limited--a failure we term Cross-Style Collapse. We trace this collapse to the cross-entropy objective, which under shared representations tends to suppress diverse continuations. We propose Semantic Flow Regularization (SFR), a lightweight auxiliary objective that supervises the backbone with continuous sentence-encoder embeddings of future segments via conditional flow matching. The stochastic flow source preserves multi-modality by construction; the flow-matching head is discarded at inference, adding zero deployment cost. On a large-scale industrial dialogue dataset (Qwen3-32B, 9 personas), SFR improves output diversity, style fidelity, and response quality over SFT. We further validate on the public LiveCodeBench-v5 (Qwen2.5-Coder-7B-Instruct), where SFR consistently improves pass@k, confirming generality beyond stylized dialogue. A controlled comparison on MBPP reveals Multi-Token Prediction to be a degenerate special case of SFR.
Kerui Peng, Feifei Li, Xingyu Fan +1
May 27, 2026cs.AI

EAPO: Entropy-Driven Adaptive Positive-Negative Sample Weighting for Policy Optimization in Open-Ended QA

Large Reasoning Models are typically trained via reinforcement learning from verifiable rewards (RLVR). However, existing approaches adopt fixed weights for positive and negative samples, and the conclusions hardly generalize to open-ended question answering (QA). In this paper, we systematically investigate the roles of positive and negative samples in reinforcement learning for open-ended QA. We propose a reward-mean-based strategy for distinguishing positive from negative samples, and observe that negative samples predominantly govern response diversity and the performance upper bound, whereas positive samples primarily determine response quality and convergence stability. Building on these observations, we propose EAPO, an Entropy-driven Adaptive Policy Optimization method that adaptively computes the weighting coefficients of positive samples based on the ratio of the current policy entropy to the initial entropy. During the entropy-decreasing phase, the weight assigned to positive samples is reduced to preserve exploration, whereas during the entropy-increasing phase it is amplified to reinforce stability, thereby mitigating entropy collapse. Experiments on two publicly available open-ended medical QA datasets demonstrate that EAPO consistently and substantially outperforms fixed-weight baselines in both response diversity and stability.
Yunsheng Zeng, Gen Li, Yuwei Miao +8
May 26, 2026cs.CY

Efficient Safety Benchmarking via Item Response Theory

Safety benchmarks for language models are typically evaluated using static paradigms that treat all items as equally informative for all models, an assumption that is particularly problematic for adversarial, highly heterogeneous safety items. Applied in full to modern benchmark suites, the current evaluation procedures would require on the order of 10510^5 responses, most of which provide little ranking signal. We analyze a suite of widely used safety benchmarks and make three contributions toward more efficient safety evaluation. First, we show that Item Response Theory (IRT) recovers interpretable structure on safety benchmarks, with ability estimates resolving differences among models that cluster at the ceiling of raw safety metrics. Second, we show that adaptive item selection, which dynamically chooses informative items for each model based on its responses, approximates full-benchmark rankings while reducing evaluation cost by at least 80% on benchmarks where Spearman's ρ>ρ>90% with full-benchmark is attainable, and by up to 99.9% on AIR-Bench 2024. Third, we introduce a practical procedure for extracting a fixed, informative subset of items reusable across models, providing an alternative to adaptive selection with savings of up to 99.8% on AIR-Bench 2024. Together, these results establish that psychometric methods enable benchmark-aware reductions in evaluation costs across the safety evaluation pipeline.
Fabio Spagliardi, Mírian Silva, Ayan Datta +3
May 25, 2026cs.LG

Deployment-complete benchmarking

Benchmarks increasingly guide deployment, procurement and scientific screening, yet a score supports only the response it records, not necessarily the deployment action. We introduce deployment-complete benchmarking, which tests whether benchmark evidence determines a deployment action. A benchmark is complete for a claim exactly when the action is constant on each evidence fiber; mixed fibers expose missing deployment information, and completion curves quantify the evidence required to resolve ambiguity. In controlled response spaces, benchmark-channel conformal coverage of 94.98% transferred poorly to an unmeasured deployment channel (10.07%), whereas response-rank intervals achieved 94.91% coverage; even zero benchmark error certified only 45.4% of candidates at the largest residual size. Public audits revealed incompleteness, including 97.9% mixed Tox21 fibers and zero median certifiable fraction in main Matbench and JARVIS audits. In held-out replays, certify-then-acquire reduced false decisions from 1.19% to 0.027% in Tox21 and from 20.3% to 0.128% in JARVIS, while changing model choice and identifying deployment-relevant probes. Deployment-ready benchmarks should report evidence, supported actions, ambiguity and completion cost rather than scores alone.
El Mustapha Mansouri, Keigo Arai
May 25, 2026cs.SD

PitchBench: Measuring Pitch Hearing in Audio-Language Models

Audio-language models (ALMs) are increasingly used in real-world applications that require understanding music, from music tutoring and transcription to captioning, recommendation systems, and music production. More broadly, they are becoming an important component of multimodal AI systems that must reason from sensory input rather than text alone. This makes reliable musical perception a critical prerequisite: if a model cannot accurately hear the structure of sound, it cannot be trusted to reason about, teach, transcribe, or act on audio in the real world. Yet existing benchmarks rarely assess one of the most fundamental musical abilities underlying such perception: pitch hearing. Current evaluations tend to probe pitch hearing only indirectly, through higher-level tasks and often in multiple-choice formats, leaving open how reliably ALMs identify fine-grained pitch across instruments, acoustic conditions, and response formats. We introduce PitchBench, an evaluation suite that systematically measures pitch hearing in ALMs. PitchBench comprises 28 experiments spanning absolute and relative pitch perception within sequences and chords, while varying loudness, note duration, sound source, time stretching, background noise, and other acoustic conditions. Tasks range from identifying individual pitches in isolation to tracking a melodic line within a four-part musical texture. Evaluating frontier ALMs, we find that pitch hearing remains highly unreliable: models perform consistently poorly across settings, with accuracy varying sharply by sound source, note duration, and notation format. Current ALMs do not yet possess stable pitch perception, even for controlled synthetic and instrumental stimuli. Alongside the benchmark, we release PitchBench as a Python package containing the evaluation data and data generation tools to support future work on pitch-aware audio-language modeling.
Milan Liessens Dujardin, Song-Ze Yu, Craver Corbyn Thomas-Smith +2
May 20, 2026cs.AI

AttuneBench: A Conversation-Based Benchmark for LLM Emotional Intelligence

Emotional intelligence (EI), the ability to perceive, understand, and respond appropriately to others' emotional states, is central to human communication, and increasingly important to assess as LLMs assume conversational roles in everyday life. Existing EI benchmarks rely on synthetic prompts, single-turn cases, or third-party annotation. These approaches do not directly measure how models infer and respond to a participant's emotional state over the course of a real conversation. We introduce AttuneBench, a benchmark grounded in 200 genuine multi-turn human-model conversations in which participants conversed with anonymized LLMs and provided turn-by-turn annotations of their emotional state, the model's behavior, and their preferred responses. Across 11 evaluated models, we find that model rankings on emotion recognition, behavioral classification, preference prediction, and judged response quality are largely independent, indicating that emotionally intelligent behavior decomposes into separable capabilities. Preference alignment and response-quality judgments are substantially more model-discriminating than emotion-label accuracy. These results indicate that emotionally intelligent behavior requires predicting what kind of response a specific user wants in context, a distinction that aggregate scoring can obscure and that single-turn or synthetic formats cannot directly capture across turns. AttuneBench provides a framework for assessing each of these capabilities and for diagnosing model-specific strengths and failure modes in emotionally salient conversation.
Kate M. Lubrano, Faisal Sayed, Ankita Rathod +4
May 20, 2026cs.CL

APM: Evaluating Style Personalization in LLMs with Arbitrary Preference Mappings

Typical LLM responses tend to follow a default style, even though users often have distinct preferences regarding tone, verbosity, and formality that they do not explicitly state in their prompts. Evaluating whether personalization methods can adapt to these implicit preferences is challenging, since users typically provide prompts rather than reference responses, style preferences are not factually verifiable, and reference-free LLM judges may conflate personalization with general response quality. To address these challenges, we introduce the Arbitrary Preference Mapping (APM) benchmark, which decouples user attributes (e.g. enthusiastic) from response principles (e.g. persuasive) via a hidden, randomized mapping C\mathbf{C} that maps user attributes to preferences about response traits. Because C\mathbf{C} carries no semantic content and is resampled across runs, models cannot exploit stereotypical associations and must infer preferences from conversation history. Using this unbiased evaluation methodology, we adapt retrieval-augmented, prompt-optimization, and routing personalization methods and evaluate them on Llama-3.1-8B and Qwen-3.5-27B. Our results show that routing is the most reliable approach, while RAG only improves with the stronger base LLM, and soft prompt optimization fails to improve significantly over a non-personalized baseline. Our extensive evaluation reveals that in this realistic setting, personalization remains challenging, but our adapted methods show promise.
Philipp Spohn, Leander Girrbach, Zeynep Akata
May 19, 2026cs.CL

Less Back-and-Forth: A Comparative Study of Structured Prompting

Large language models (LLMs) are widely used for open-ended tasks, but underspecified prompts can lead to low-quality answers and additional interaction. This paper studies whether structured prompt design improves response quality while reducing user effort. We compare three prompt conditions: a raw prompt, a checklist-improved prompt, and a clarifying-question prompt. We evaluate these conditions across four task types--summarization, planning, explanation, and coding--using three LLM systems: ChatGPT, Claude, and Grok. Each output is scored with a unified rubric covering task completion, correctness, compliance, and clarity. Checklist-improved prompts achieved the highest mean rubric score, 7.50 out of 8, compared with 5.67 for raw prompts and 6.67 for clarifying-question prompts. Checklist prompts also produced the best quality-effort tradeoff, using fewer average tokens than both raw and clarifying prompts. These results suggest that a simple prompt checklist can improve LLM responses while reducing unnecessary interaction.
Saurav Ghosh, Gabriella Polach, Abdou Sow
May 18, 2026cs.CY

Automated Grading of Handwritten Mathematics Using Vision-Capable LLMs

Automated grading systems have enabled scalable assessment for many response types, but handwritten mathematics remains a barrier due to the complexity of multi-step solutions. Vision-capable large language models (LLMs) offer new opportunities here, yet their reliability in authentic instructional settings remains poorly understood. We present an empirical evaluation of an LLM-based grader for handwritten mathematical work using instructor-defined rubrics. Extending a prior pipeline for typed responses, we integrate transcription and rubric-based evaluation of photographic submissions within a single LLM call, evaluating on student work from two university STEM courses. Comparing AI grading decisions against human-assigned ground truth at the rubric-item level, we observe high overall accuracy, with most errors -- 87% in the best model -- attributable to transcription failures rather than rubric misapplication. We categorize common error modes, including image quality issues, hallucinated content, and incorrect handling of equivalent expressions. These findings highlight both the promise and limitations of LLM-based grading for handwritten mathematics, providing guidance for system design, prompt refinement, and deployment in educational settings.
Jacob Levine, Miguel Aenlle, Craig Zilles +2
May 17, 2026hep-ex

ML-based Fast Simulation of FARICH Responses

A fast simulation of the detector response is a vital task in high-energy physics (HEP). Traditional Monte-Carlo methods form the backbone of modern particle physics simulation software but are computationally expensive. We present a machine-learning-based approach to fast simulation of the Focusing Aerogel Ring Imaging Cherenkov (FARICH) detector response. Given a particle track and momentum, the goal is to generate realistic samples of photon hits on the detector matrix. We propose a conditional Generative Adversarial Network (cGAN) with a lightweight convolutional architecture that reproduces the projected detector response conditioned on particle parameters. We compare the cGAN against a linear statistical baseline using metrics applied to probability maps and to the reconstructed velocity distributions. The cGAN produces realistic samples and provides a significant speed-up over Monte-Carlo simulation.
Foma Shipilov, Alexander Barnyakov, Artem Ivanov +1
May 17, 2026cs.AI

ADR: An Agentic Detection System for Enterprise Agentic AI Security

We present the Agentic AI Detection and Response (ADR) system, the first large-scale, production-proven enterprise framework for securing AI agents operating through the Model Context Protocol (MCP). We identify three persistent challenges in this domain: (1) limited observability -- existing Endpoint Detection and Response (EDR) tools see file writes but not the agent reasoning, prompts, or causal chains linking intent to execution; (2) insufficient robustness -- static defenses constrained by pre-defined rules fail to generalize across diverse attack techniques and enterprise contexts; and (3) high detection costs -- LLM-based inference is prohibitively expensive at scale. ADR addresses these challenges via three components: the ADR Sensor for high-fidelity agentic telemetry, the ADR Explorer for systematic pre-deployment red teaming and hard-example generation, and the ADR Detector for scalable, two-tier online detection combining fast triage with context-aware reasoning. Deployed at Uber for over ten months, ADR has sustained reliable detection in production with growing adoption reaching over 7,200 unique hosts and processing over 10,000 agent sessions daily, uncovering hundreds of credential exposures across 26 categories and enabling a shift-left prevention layer (97.2% precision, 206 detected credentials). To validate the approach and enable community adoption, we introduce ADR-Bench (302 tasks, 17 techniques, 133 MCP servers), where ADR achieves zero false positives while detecting 67% of attacks -- outperforming three state-of-the-art baselines (ALRPHFS, GuardAgent, LlamaFirewall) by 2--4x in F1-score. On AgentDojo (public prompt injection benchmark), ADR detects all attacks with only three false alarms out of 93 tasks.
Chenning Li, Pan Hu, Justin Xu +9
May 17, 2026cs.CV

Attention Hijacking: Response Manipulation Across Queries in Vision-Language Models

Existing adversarial attacks on vision-language models (VLMs) can steer model outputs toward attacker-specified target responses, but their effectiveness often degrades when the same perturbed input is paired with different textual queries. This paper studies cross-query response manipulation, where a single adversarial example is expected to remain effective across diverse user queries. We first analyze the limitations of existing attacks and find that successful transfer is closely associated with preserving an image-dominant attention pattern during response generation. Motivated by the observation, we propose \textbf{Attention Hijacking}, a novel adversarial attack that explicitly steers internal attention distributions toward a persistent image-dominant pattern. By amplifying the influence of visual tokens on target response tokens while suppressing the competing influence of textual tokens, our method reduces the dependence of the manipulated output on the specific wording of the query. Extensive experiments on widely used VLMs show that Attention Hijacking substantially improves cross-query transferability across diverse target responses and unseen queries. The method also extends effectively to multiple attack scenarios, offering new insights into the role of attention stability in transferable response manipulation for VLMs.
Zhiqiang Wang, Dongrui Liu, Yan Li +4
May 16, 2026cs.LG

Emulating the Forced Response of Climate Models with Generative Machine Learning

Global climate models are essential tools to simulate past and potential future pathways of climate change, as well as associated climate impacts. Shared Socioeconomic Pathways (SSPs) describe a range of future scenarios of global economic and demographic development. These SSPs are intrinsically linked to changes in climate forcings -- the external drivers, such as greenhouse gas and aerosol emissions, which change Earth's energy balance over time. These forcings act as boundary conditions in Earth System Models (ESM), providing insight into the potential climatic impacts of each SSP. Running an ESM, however, is extremely computationally expensive, conflicting with the need for large ensemble runs to provide robust estimates in the presence of internal variability and scenario uncertainty. Machine Learning emulators provide a promising avenue towards fast and cheap scenario generation, but until recently lacked uncertainty quantification and the ability to condition on external forcings. Here, we build upon recent work and extend it by training on multiple SSPs. We successfully generate scenarios of IPSL -- CM6A -- LR unseen during training and remain physically consistent with the underlying climate model, even under strong extrapolation scenarios. Our emulator is validated against MESMER -- M, a statistical emulator of land surface temperature. Our research demonstrates that our model, ArchesClimate -- SSP, does not simply imitate scenarios seen during training, but is actually capable of modeling the response of a climate state to diverse forcings. This is an important step towards reliable and rapid climate model scenario generation.
Graham Clyne, Julia Kaltenborn, Peer Nowack +2
May 15, 2026cs.CY

To Trust or Not to Trust: Authors' Response to AI-based Reviews

Large language models are increasingly discussed and used as tools that may assist with scholarly peer review, but empirical evidence regarding how authors use and perceive AI-based feedback remains limited. This paper reports findings from two independent pilot studies on authors' use and perceptions of AI-based auxiliary review at two computer science venues. After the review release, authors were invited to complete an anonymous post-review questionnaire about the AI review's usefulness, trustworthiness, agreement with human reviews, practical value for revision, perceived inaccuracies, and consent. The final dataset included 56 analyzable responses from authors of 40 papers; closed-ended items were summarized using descriptive statistics, and open-ended responses were analyzed using inductive thematic analysis. Most respondents (83.9%) considered the AI-based review useful, and 80.4% reported that it identified issues not mentioned by human reviewers. This perceived added value translated into action: 82.1% reported using at least some AI feedback in their camera-ready version. However, the authors did not treat the AI review as equivalent to a human review. They generally trusted it less than the human reviews and found human feedback clearer, even though 25.0% described at least some human reviews as not very useful. Reported problems with the AI review were usually limited: 51.8% reported minor inaccuracies, while 16.1% reported clearly incorrect, misleading, or irrelevant comments. Support for future use was strongest when AI was framed as a supervised or author-controlled tool: 96.4% said they would use AI as an internal review tool before future submissions, 89.3% preferred advance notice that AI would be used in review, and 76.8% favored explicit consent before use.
César Leblanc, Lukas Picek
May 15, 2026cs.CV

From Failure to Feedback: Group Revision Unlocks Hard Cases in Object-Level Grounding

Finetuning Large Vision-Language Models with reinforcement learning has emerged as a promising approach to enhance their capability in object-level grounding. However, existing methods, mainly based on GRPO, assign rewards at the response level. Such sparse reward, often criterion-induced, leads to minimal learning signals when all candidate responses fail in challenging scenarios. In this work, we propose a group-revision optimisation paradigm that enhances learning on hard cases. It begins with a sampled initial response and generates a set of revised candidates to explore improved grounding outcomes. Inspired by reward shaping, we introduce a consolidation process that quantifies each candidate's improvement over the initial attempt and converts it into informative shaping signals. These signals are used to both refine the reward and modulate the advantage, amplifying the influence of high-quality revisions. Our method achieves consistent gains across referring and reasoning segmentation, REC, and counting benchmarks compared with prior GRPO-based models. Our code is available at https://github.com/yyliu01/GroupRevision.
Yuyuan Liu, Yiping Ji, Anjie Le +6
May 14, 2026cs.LG

DualKV: Shared-Prompt Flash Attention for Efficient RL Training with Large Rollouts and Long Contexts

Modern RL post-training methods such as GRPO and DAPO train on NN response sequences of RR tokens sampled from a shared prompt of PP tokens, but standard FlashAttention replicates all PP prompt tokens NN times across both forward and backward passes -- duplicating compute and memory on identical hidden states. In large-rollout, long-context RL training (N≥16N{\geq}16, P≥8KP{\geq}8\text{K}), this redundancy dominates the policy update cost. We observe that in decoder-only models, causal masking makes prompt representations invariant across sequences at every layer, so all per-token operations (norms, projections, MLP) and attention can process the prompt once -- a property not yet exploited at the kernel level for training. We propose \textbf{DualKV}, the first FlashAttention kernel variant that eliminates shared-prompt replication during RL training, via (1)~fused CUDA forward and backward kernels that iterate over two disjoint KV regions -- shared context and per-sequence response -- in a single kernel launch, and (2)~a data-pipeline redesign in veRL that repacks N(P+R)N(P{+}R) tokens into P+NRP{+}NR tokens per micro-batch, extending the token reduction from attention to the entire model by a factor ρ=N(P+R)/(P+NR)ρ= N(P{+}R)/(P{+}NR). DualKV is mathematically equivalent to standard attention and introduces no approximation. On Qwen3-8B GRPO training with 8×\timesH100 GPUs (N=32N{=}32, 8K-context), DualKV achieves 1.631.63--2.09×2.09\times policy-update speedup, enables 2×2\times larger micro-batches, and raises MFU from 36%36\% to 76%76\%. Similar gains hold for DAPO (2.47×2.47\times speedup, 77%77\% MFU). At 30B MoE scale on 16×\timesH100, DualKV achieves 3.82×3.82\times policy-update and 3.38×3.38\times end-to-end step speedup over FlashAttention (which requires 4-way Ulysses sequence parallelism to avoid OOM).
Jiading Gai, Shuai Zhang, Xiang Song +2
May 14, 2026eess.SY

Addressing Terminal Constraints in Data-Driven Demand Response Scheduling

Electrified chemical processes are incentivized by exposure to time-varying electricity markets to operate flexibly, but participating in demand response schemes can require satisfying terminal constraints over long horizons. Specifically, terminal constraints may be required when computing optimal schedules in order to preserve dynamic stability. Model-based optimization methods are computationally costly, and data-driven scheduling via reinforcement learning (RL) faces severe credit-assignment challenges. We integrate Goal-Space Planning (GSP) with Deep Deterministic Policy Gradient (DDPG), using learned temporally abstract models over discrete subgoals to propagate value across extended horizons. Using a simulated air separation benchmark, we demonstrate the proposed approach improves sample efficiency over standard DDPG while satisfying terminal storage constraints, mitigating myopic control behavior.
Maximilian Bloor, Martha White, Ehecatl Antonio del Rio Chanona +1
May 13, 2026cs.LG

Stable Attention Response for Reliable Precipitation Nowcasting

Precipitation nowcasting remains challenging due to the highly localized, rapidly evolving, and heterogeneous nature of atmospheric dynamics. Although recent methods increasingly adopt attention-based architectures in both unimodal and multimodal settings, they mainly emphasize stronger representation learning and prediction capacity, while paying less attention to the stability of attention responses across samples. In this work, we show that cross-sample instability of attention-response energy is an important and previously underexplored source of forecasting unreliability. Empirically, inaccurate forecasts are associated with larger attention-response energy variance across heads and layers. Theoretically, we show that cross-sample variability can propagate through self-attention, and enlarge a lower bound on prediction error. Based on this insight, we propose HARECast, a Head-wise Attention Response Energy-regulated framework for precipitation nowcasting. HARECast explicitly models head-wise attention-response energy and stabilizes it through a group-wise regularization objective that reduces cross-sample fluctuations. The proposed formulation is generic and applicable to both unimodal and multimodal nowcasting architectures. We instantiate HARECast in a standard forecasting pipeline with reconstruction branches and a diffusion-based predictor, and evaluate it on commonly used benchmarks--SEVIR and MeteoNet. Experimental results demonstrate that HARECast achieves state-of-the-art performance.
Penghui Wen, Zexin Hu, Sen Zhang +6
May 12, 2026cs.LG

Lossless Anti-Distillation Sampling

Frontier commercial generative models face a growing threat from distillation, whereby a distiller harvests generated responses and trains a competing model of its own at drastically lower cost. Existing defenses either rely on modifying the models outputs, thereby sacrificing response quality for benign users, or on behavioral detection methods, which can be readily circumvented by distributing queries across multiple accounts. In this work, we propose Lossless Anti-Distillation Sampling (LADS), a novel sampling scheme specifically designed to counter multi-account distillation while maintaining a lossless experience for benign users. Concretely, LADS derives the randomness underlying each generation from a private seed determined by the semantic content of the query and the number of times the user has queried the model. By construction, every benign user receives a response independently sampled from the original model at each visit, and thus experiences no distortion. In contrast, for a distiller, different accounts share latent randomness whenever their queries fall in the same semantic bucket. As a result, the harvested data becomes correlated, potentially reducing sample diversity and degrading generalization. Using uniform convergence theory, we show that LADS provably degrades the convergence rate of the distillers generalization gap relative to standard i.i.d. sampling in both unconditional and conditional generation settings. Experiments on image generation, mathematical reasoning, and code generation confirm that LADS substantially degrades the performance of distilled students while preserving exact statistical fidelity for individual users.
Zibo Diao, Jingchu Gai, Xinyue Ai +3
May 11, 2026cs.CL

SOMA: Efficient Multi-turn LLM Serving via Small Language Model

Large Language Models (LLMs) are increasingly deployed in multi-turn dialogue settings where preserving conversational context across turns is essential. A standard serving practice concatenates the full dialogue history at every turn, which reliably maintains coherence but incurs substantial cost in latency, memory, and API expenditure, especially when queries are routed to large proprietary models. Existing approaches often struggle to balance the trade-off between response quality and efficiency. We propose a framework that exploits the early turns of a session to estimate a local response manifold and then adapt a smaller surrogate model to this local region for the remainder of the conversation. Concretely, we learn soft prompts that maximize semantic divergence between the large and surrogate small language models' responses to surface least-aligned local directions, stabilize training with anti-degeneration control, and distill the mined cases into localized LoRA fine-tuning so the surrogate runs without prompts at inference. A simple gate enables a one-time switch with rollback on drift. We further provide a theoretical analysis for key components in SOMA. Extensive experiments show the effectiveness of SOMA. The source code is provided at: https://github.com/LabRAI/SOMA.
Xueqi Cheng, Qiong Wu, Zhengyi Zhou +3
May 11, 2026cs.AI

From Single-Step Edit Response to Multi-Step Molecular Optimization

Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select one local structural edit from a candidate set that is strictly filtered by chemical feasibility rules. This level mismatch between supervision and decision makes oracle-in-the-loop search unstable in molecular optimization. Regressing on property differences between molecule pairs improves data efficiency but relies on oracle-in-the-loop search, entangling transformation effects with global context and providing limited guidance for selecting the next feasible edit, often resorting to oracle-in-the-loop search. For this reason, we propose a response-oriented discrete edit optimization approach comprising two tightly coupled components: a single-step molecular edit response predictor (SMER) and a multi-step planner that composes local predictions into optimization trajectories via guided tree search (SMER-Opt). The approach learns a directional evaluation model over edit actions to support constraint-aware planning. It mines weakly related molecule pairs and decomposes their structural differences into minimal edit units, turning endpoint property annotations into process-level supervision and yielding reusable, transferable action primitives. A directional edit evaluator then scores feasible candidate edits by their likelihood of moving the molecule toward the desired property change, substantially reducing dependence on external evaluator queries at decision time. Code is available at https://anonymous.4open.science/r/SMER.
Haojie Rao, Kun Li, Yida Xiong +5