paperlist.ai

AI conference papers

AI conference paper library

Search papers from 30+ top conferences, including NeurIPS, ICLR, ICML, CVPR, ACL and AAAI. Filter by keyword, then open any paper for its abstract, authors and links.

arXiv

DMDIntel: Interpreting Large Language Models via Dynamic Mode Decomposition

Amogh Joshi, Animesh Mukherjee, Sergey Utyuzhnikov

In this work, we introduce DMDIntel which uses dynamic mode decomposition (DMD) to make the predictions made by LLMs in a classification task interpretable. It develops an input attribution pipeline, that first decomposes the hidden states of an LLM into prominent patterns, also known as modes, and then associates ranks to the input tokens based on the projection values on those modes. Rigorous experiments across three datasets and three model families consistently show that the ranked attribution of input tokens obtained using DMDIntel by far outperforms state-of-the-art techniques such as principal component analysis, integrated gradients and SHAP.

arXiv

BoardroomAI: Dependency-Aware Human-Steerable Multi-Agent Deliberation through Evolving Decision Graphs

Sanjeev Manivannan

Organizational decisions are co-created while evidence, constraints, and human priorities continue to evolve. In conventional transcript-based multi-agent systems, humans typically provide an initial problem, agents deliberate internally, and the system returns a final response. BoardroomAI instead treats the human as a persistent participant who can intervene by challenging assumptions, modifying constraints, changing priorities, introducing evidence, or redirecting the decision process. We operationalize this human--agent coexistence through four components: (i) a typed decision graph representing evidence, assumptions, constraints, claims, objections, alternatives, risks, decisions, semantic dependencies, and specialist responsibility; (ii) an intervention compiler that converts confirmed human actions into explicit graph updates; (iii) dependency-aware propagation that identifies affected subgraphs, preserves unaffected artifacts, and selectively reactivates relevant specialists; and (iv) an evaluation framework measuring intervention impact, repair coverage, preservation, recomputation, and decision validity. Across 600 generated decision-DAG interventions, propagation matched exhaustive impact computation while inspecting only 14.59% of nodes. In a 12-case exploratory pilot, selective repair recomputed 62.11% of canonical nodes, preserved all gold-unaffected nodes, and produced valid updated decisions in six cases while abstaining in the remaining six. These abstentions show that correct intervention routing may still provide insufficient context for synthesis, motivating a \emph{decision-sufficient context closure} for human-steered multi-agent deliberation. All results are synthetic and prototype-level.

arXiv

Static analysis-guided agentic AI translation enables Rust as a full stack bioinformatics language

Johan Henriksson

The field of bioinformatics struggles with legacy code - old code that is commonly used but may no longer have a maintainer, or may be written in an now-unfamiliar language (e.g. Perl, Fortran). This incurs maintenance cost (technical debt), but dynamically typed languages also negatively impacts the environment and fail to make use of modern hardware. Legacy code may also have security or safety problems that make it unsuited for use in clinical settings. Here we show that agentic AI, combined with static analysis, can be used to translate legacy code to the modern language Rust. We provide prompts and supporting software to aid systematic translation, and evaluate it on common software for NGS and imaging. We showcase the result on our software Bascet: Size was reduced by ~80x, build time decreased by ~10x, and performance of key steps improved >3x. Unix dependencies were also removed, making Bascet the only single-cell pipeline able to run on native Windows, without a container. Large-scale refactoring of bioinformatics software is thus now possible at a limited budget, enabling more complex tools to be developed.

arXiv

Foundations of MT-PDCL: Measure-Theoretic Probabilistic Definite Clause Logic

Costin Bădică, Amelia Bădică

Standard probabilistic logic programming frameworks typically rely on grounding logic programs into discrete propositional representations. This operational requirement restricts exact inference to finite domains and discrete probability distributions. In this paper, we introduce Measure-Theoretic Probabilistic Definite Clause Logic (MT-PDCL), a generalized foundational framework that eliminates this finite-domain restriction. By explicitly defining stochastic variables over bounded index domains and equipping the interpretation space with standard Borel $σ$-algebras, MT-PDCL allows logical variables to operate natively over continuous measurable spaces. Building on Continuous Distribution Semantics, MT-PDCL models probabilistic rules as mutually independent causal events. However, rather than aggregating these derivations via finite boolean circuits, declarative entailment is formally defined through exact Lebesgue integration over the continuous measure space. We introduce a continuous immediate consequence operator that unifies the integration of continuous prior distributions with the evaluation of exact continuous observations. We demonstrate that this approach replaces the combinatorial bottleneck of discrete grounding with exact, algebraic, and structurally differentiable inference. While this transition trades discrete combinatorics for the geometric curse of dimensionality, it achieves the expressive power of continuous probabilistic models while preserving the pure declarative syntax of definite clause logic.

arXiv

Generative Universal Multimodal Retrieval with Dual-role Identifiers

Kaipeng Li, Haitao Yu, Xuanchen Zhou

Generative information retrieval (GIR) has emerged as a compelling alternative to the conventional index-retrieve-then-rank retrieval pipeline by training a generator to produce the identifiers of relevant items directly. Despite its promise, a number of open challenges still remain. First, constrained left-to-right decoding is vulnerable to prefix-level errors and local optima. Second, most prior GIR research remains largely unimodal, leaving instruction-aware retrieval across text, image, and mixed image-text items underexplored. Third, although discrete identifier-based GIR offers higher efficiency, its retrieval accuracy still lags behind that of the cutting-edge dense-vector-based retrieval methods. Motivated by these challenges, we propose DrIG, a novel Generative framework for universal multimodal retrieval featuring Dual-role Identifiers, which supports diverse retrieval tasks across multiple modalities and domains. Each candidate is assigned a single residual-quantized identifier that serves two complementary roles. In its sequential role, the identifier is decoded autoregressively, where the first token explicitly models modality and the remaining tokens capture progressively finer semantics. In its set-based role, the same tokens are reinterpreted as an unordered set to provide a prefix-independent relevance prior, which guides constrained beam search and alleviates local-optimum errors. Extensive experiments on the M-BEIR benchmark and the text-to-image evaluation datasets show that:(1)DrIG consistently outperforms state-of-the-art generative multimodal baselines across diverse tasks, while hybrid reranking achieves a favorable efficiency-effectiveness trade-off against strong dense retrievers. (2)Ablation and scaling analyses reveal how the base LMM, beam size, reranking depth, and fusion strategy affect retrieval performance, providing practical guidance for system design.

arXiv

Beyond Handcrafted Security: Towards Self-Evolving Defense for LLM Agents

Jiajun Ruan, Peiyang Li, Yukun Chen, Fengting Li, Chao Feng

The expanding operational capabilities of large language model (LLM) agents introduce sophisticated security threats. Runtime defenses have emerged as an effective approach to mitigating these risks by integrating security mechanisms into the agent execution loop. However, existing runtime defenses rely heavily on manually designed interventions and lack a principled framework for their construction and maintenance. In this work, we first develop a harness-level formulation of runtime defense that systematically characterizes how harness mechanisms enable defense construction and provides a unified view of existing runtime defense interventions from a harness perspective. Building on this formulation, we propose HARD (Harness-based Autonomous Runtime Defense Evolution), a self-evolving runtime defense framework that automatically identifies appropriate intervention strategies and iteratively improves defense artifacts based on observed failure traces. HARD transforms runtime defense development from manual engineering into an autonomous evolution process, and extensive experiments demonstrate that it improves security performance over existing handcrafted defenses while preserving benign task utility. Our findings highlight autonomous defense evolution as a promising new paradigm for securing deployed LLM agents, enabling agents to identify defense weaknesses and continuously improve their protection mechanisms.

arXiv

Moose: Latent concept learning with reasoning-shortcut awareness in $\mathcal{EL}^{++}$

Olga Mashkova, Asaad Mohammedsaleh, Fernando Zhapa-Camacho, Robert Hoehndorf

The OWL 2 EL profile is used in some of the largest production ontologies, including the Gene Ontology and SNOMED CT. Existing neuro-symbolic (NeSy) learning methods accept propositional theories or Datalog, and reasoning-shortcut (RS) awareness has not been investigated in ontology settings. We present Moose, a method that compiles an $\mathcal{EL}^{++}$ TBox and finite ABox to a Sentential Decision Diagram (SDD). The SDD acts as a differentiable weighted-model-counting layer, and we add closure clauses outside the $\mathcal{EL}^{++}$ profile on declared exhaustive families to overcome the limited expressivity of $\mathcal{EL}^{++}$ under partial supervision. We show termination, soundness, completeness, and polynomial intermediate sizes, and validate the proofs in Lean. We then define the first formal partial-supervision latent-concept-learning task over an OWL EL ontology, i.e., learning per-individual classifiers for latent concepts from observed ABox literals, and evaluate Moose on MNIST-with-ontology and Pizzaïolo. Moose improves over propositional-NeSy, fuzzy-logic, and ontology embedding baselines, and presents the first reasoning-shortcut analysis in an OWL EL setting.

arXiv

AutoQuREO: A Framework for Automated Quantum Resource Estimation and Optimization

Harshkumar Oza, Aritra Sarkar, Syed Naqi Abbas, Rahul Bhowmick, Aryan Prakash, Prateek P Kulkarni, Krishna Kumar Sabapathy

As quantum computing progresses from proof-of-principle demonstrations toward practical utility, a significant impediment is the need to augment algorithmic feasibility with system-level optimization across heterogeneous hardware and software stacks. Quantum resource estimation (QRE) plays a central role in this transition, yet existing approaches remain largely compilation-heavy or domain-knowledge-guided symbolic annotations, and tightly coupled to long-term fault-tolerant assumptions, limiting their topical applicability. In this work, we introduce AutoQuREO, an Automated framework for full-stack Quantum Resource Estimation and Optimization. AutoQuREO is built around four core novelties: (i) a flexible, user-defined abstraction of the quantum computing stack; (ii) a modular library of reusable stack components enabling rapid full-stack prototyping; (iii) surrogate modeling of layer-wise resources via algorithmic profiling and neuro-symbolic learning; and (iv) integrated multi-objective optimization that embeds QRE directly into deployment pipelines. Together, these design choices enable AutoQuREO to serve as a digital twin for quantum computing stacks, supporting the tractable exploration of complex design spaces. We demonstrate the capabilities of AutoQuREO through representative co-design case studies, including early-fault-tolerant quantum algorithms, small error correction codes, gate decomposition and variational training of parametric quantum circuits. These examples illustrate how AutoQuREO enables systematic discovery of unexploited resource trade-offs that are computationally intractable or abstruse using existing QRE tools. AutoQuREO is positioned as a general-purpose platform for advancing quantum technology readiness.

arXiv

FlashDrive: Flash Vision-Language-Action Inference for Autonomous Driving

Zekai Li, Yihao Liang, Hongfei Zhang, Jian Chen, Yesheng Liang, Zhijian Liu

Vision-Language-Action (VLA) models promise to bring end-to-end reasoning to autonomous driving, but their computational cost remains far too high for real-time control. The core challenge is structural: VLA inference is not a single bottleneck but a cascade of four. Visual encoding wastes compute on overlapping video frames; language-model prefill recomputes context that could be carried over from the previous timestep; reasoning tokens are generated serially despite low entropy; and flow-matching denoising applies uniform compute to a non-uniform velocity field. Addressing any one stage in isolation leaves the others untouched. We propose FlashDrive, an algorithm-system co-design framework that targets all four stages simultaneously. Our key insight is that each bottleneck admits a distinct, lightweight algorithmic shortcut: temporal overlap enables streaming KV-cache reuse across frames; the low per-token entropy and strong intra-block correlations of driving-domain reasoning make a non-autoregressive diffusion drafter highly effective for speculative decoding; and the velocity field's structure---sharp at the endpoints, flat in the middle---permits adaptive step caching that concentrates compute where it matters. Layered on system-level CUDA Graph compilation and kernel fusion, these techniques compound. Applied to Alpamayo 1.5-10B with W4A8 quantization, FlashDrive reduces end-to-end latency from 717ms to 151ms (4.7x) while leaving accuracy essentially unchanged: minADE6@6.4s shifts by only 0.08m, minADE1 improves, and closed-loop collision and off-road rates improve in simulation. By raising a 10B-parameter reasoning VLA from 1.4~Hz to 6.6~Hz on a single GPU, FlashDrive moves end-to-end autonomous driving substantially closer to real-time deployment.

arXiv

Polish Medical Visual Question Answering: Vision-Language Models Underutilize Visual Evidence

Jakub Pokrywka, Łukasz Grzybowski, Antoni Lasik, Marek Kubis, Jeremi Ignacy Kaczmarek, Wojciech Kusa

We introduce a Polish-language medical visual question answering (VQA) benchmark, built from Polish Board Certification Examination questions for licensed physicians and dentists pursuing specialist certification. The benchmark comprises image-containing questions spanning diverse medical specialties and visual domains, together with a text-only question answering (QA) control set. We evaluate Polish-oriented, general-purpose open-weight, and commercial vision-language models. The task remains challenging: the best model achieves 79.0\% accuracy on the full VQA set, and only GPT-5.6 surpasses the approximate human reference on the subset with available candidate responses; all other evaluated models perform worse than humans. To assess visual grounding, we compare complete inputs with configurations omitting the image, the question, or both, and categorize questions by image importance. Models derive more useful information from the question text than from the image and perform worse on image-dominant questions. Across both QA and VQA, they nevertheless achieve above-chance accuracy from the answer choices alone, showing that non-trivial performance can persist even when key task components are missing.

arXiv

InFactPlanner: Planning Sustainable Geo-Distributed LLM Data Centers

Nicoletta Tsiopani, Moysis Symeonides, George Pallis, Marios D. Dikaiakos

The rapid growth of LLM inference is shifting sustainability concerns from one-time training to continuous serving, where infrastructure decisions shape energy use, carbon emissions, water consumption, and service quality. Yet operators often need to compare deployment alternatives before large-scale infrastructure is built, making direct measurement costly, slow, and sometimes infeasible. We present InFactPlanner, a trace-driven decision-support framework for what-if analysis of sustainable AI data center deployment for LLM inference across single and geo-distributed sites. InFactPlanner combines query traces, hardware-model profiles, candidate site configurations, PUE/WUE parameters, renewable generation models, and time-varying grid carbon intensity to estimate power, energy, carbon emissions, water use, latency, and server utilization. The framework abstracts low-level serving effects into configurable hardware-model profiles, enabling rapid comparison of site selection, capacity placement, hardware, model, renewable integration, and routing choices. We validate the energy accounting pipeline by reproducing reference LLM inference energy estimates with less than 10% deviation, evaluate scalability across multiple data centers and server counts, and demonstrate scenario-driven decision analyses for hardware selection, renewable placement, geographic deployment, and carbon-aware routing. Our results show that sustainability-optimal choices can differ from latency-optimal ones, and that the carbon value of deployment depends strongly on the local grid mix.

arXiv

Agent Behavioral Contracts II: Certifying Compositional Reliability Without Assuming Independence

Varun Pratap Bhardwaj, Garima Singh, Arun Pratap Bhardwaj

Compositional reliability bounds for multi-agent systems multiply component reliabilities, a step licensed by a conditional-independence assumption that is routinely stated and rarely tested. We test it. Two instances of one model, in a two-agent handoff, co-fail on 90.0% of the missions on which either fails (log OR 6.66, 95% CI [6.38, 7.00]; phi 0.916), in a preregistered evaluation of 18,000 missions scored by deterministic code with no LLM judge. Substituting a different model reduces the association in six of six contrasts; substituting a different vendor, model already different, does not -- a registered hypothesis reported as a null. The error is signed and runs against the operator: positive dependence inflates joint failure above the independence product, so redundancy is over-credited exactly when components share a model. The assumption-free alternative is often vacuous, and fitting a dependence model is worse: we prove a bootstrap bound on a fitted model's functional loses coverage of the truth as n grows, the identification gap being O(1) while the bootstrap haircut is O(n^{-1/2}). More data makes such a certificate worse, with no visible symptom. We give a finite-sample certificate assuming no dependence structure: a linear program over the joint, over a Bonferroni-Clopper-Pearson box around measured co-execution moments. It is sound, sharp for the information supplied, and monotone in the moment family. Enriching ten moment functionals to fourteen narrows the identified interval by 85.7% and lifts the certified floor from 0.2455 to 0.4116. A companion anytime-valid certificate holds type-I error at 0.0471 under optional stopping. Common dependence statistics are marginal-bounded and can reverse an apparent ordering of conditions when the compared agents fail at different rates. Contracts, scoring code, analysis scripts, and the preregistration are released.

arXiv

Labels Are Not Endpoints: Treatment Leakage and Construct Validity in MCP Agent Security Evaluation

Rana Muhammad Ahmed, Sabahat Abbas

Security evaluations of tool-using agents often equate stored labels with behavioral facts. We audit a preserved campaign by tracing 10,200 execution rows to 180 model-bound requests, 45 semantic requests, and 15 observable stimuli. Two schema treatments were delivered, but the planned external payload-family corpus was not. The historical grader exhibited direct treatment leakage: treatment metadata gated the ATTACK_SUCCESS class, so fixed behavior could change class under treatment relabeling. A treatment-blind reconstruction corrects 58 historical ATTACK_SUCCESS or HIJACK_ATTEMPT labels to authorized benign completions while preserving three verified protected-data transfers and one separate unauthorized-forwarding case. The locked v2 census contains exactly zero ATTACK_SUCCESS records, while the forwarding case remains a HIJACK_ATTEMPT at a semantic boundary concerning objective completion. A dual-reviewer blinded concordance review of all 96 requests deemed structurally interpretable by locked v2 produced identical reviewer-consensus classes but differed from the locked codebook on four construct-boundary cases. We contribute a seven-link Integrity Chain and an executable, scope-bounded endpoint-integrity linter. The result is a campaign-bounded measurement audit, not a population attack-rate, model-ranking, defense-efficacy, or causal estimate.

arXiv

ReflectFact: Self-Reflective Agents for Improving Comprehension and Reasoning in Multi-Hop Fact Verification

Runze Zhao, Zixin Tang, Xiaoshuai Hao, Leyuan Chang, Xiaopeng Fu, Boyu Qiao, Dongyang Zhang

Multi-hop fact verification, which verifies claims by reasoning over multiple pieces of evidence, is critical for combating misinformation on social media yet remains highly challenging. Recent methods primarily rely on multi-agent collaboration to decompose fact verification into specialized subtasks. However, these methods face two critical limitations: (1) agents may perform individual subtasks without sufficient awareness of the global verification objective, causing their reasoning to deviate from the intended direction; and (2) conflicts between parametric knowledge and the provided evidence may undermine evidence-grounded reasoning and lead to incorrect verdicts. To address these challenges, we propose ReflectFact, a novel self-reflective agent framework for multi-hop fact verification. ReflectFact introduces three key tasks. Explicit Reasoning Path Planning builds an evidence-grounded reasoning path by resolving implicit entities, decomposing the claim into sub-questions, and integrating the verified facts into a verdict. Evidence-Drift Verification makes the agent re-answer by quoting the supporting evidence when a grounded answer merely echoes its parametric prior, thereby calibrating evidence deviation to ensure grounded comprehension. Reasoning Reflection Verification re-examines each reasoning step and regenerates it once an inconsistency is detected, correcting reasoning flaws such as location bias and replacement bias through a global task perspective. Subsequently, the agent aggregates validated reasoning chains to yield reliable verdicts. Extensive experiments on HOVER and EX-FEVER demonstrate that ReflectFact effectively remedies the comprehension and reasoning defects of existing methods, achieving state-of-the-art performance and respectively outperforming the strongest baseline by 3.32\% and 2.78\% on the two datasets.

arXiv

AI and Consumer Rights in India Working Paper

Omir Kumar, Sriya Sridhar, Vibhav Mithal, Balaraman Ravindran

As AI systems proliferate in consumer facing applications, questions about liability for AI related harms remain unresolved. This working paper examines whether India's Consumer Protection Act, 2019, adequately addresses harm caused by defective AI products and services, and whether it proportionately allocates liability across the AI value chain. The Act's broad definitions of product liability, harm, and deficiency appear technology agnostic and potentially applicable to AI related incidents including personal injury, psychological harm, biased outputs, and loss of control. However, significant gaps remain. Proving causation between AI defects and consumer harm presents a technical challenge, as AI failures often stem from design choices rather than discrete defects. Additionally, the Act's framework assumes distinct roles for manufacturers, sellers, and service providers, yet the AI value chain involves overlapping responsibilities among data providers, model developers, deployers, and users that do not neatly map to these categories. Current liability frameworks lack proportionate mechanisms to effectively address complex, multistakeholder AI harms. While the Act may cover AI entities, enforcement requires clarification on sector specific overlaps.

arXiv

Practice Makes Unsafe: Skill Misevolution in Self-Improving LLM Agents

Xutao Mao, Liangjie Zhao, Xiang Zheng, Cong Wang

Self-improving LLM agents convert successful trajectories into persistent cross-task state. An unsafe success can thereby become reusable policy after its triggering input disappears. Skill evolution makes this failure measurable by distilling operational trajectories into executable, transferable, and inspectable procedures. Because evolution optimizes task outcomes rather than procedure safety, compromised experience can cause skill misevolution. Existing benchmarks measure current behavior or static artifacts but cannot attribute risk across authoring, retrieval, and later execution. To expose this lifecycle, we introduce SkillMisevo-Gym, a lifecycle-aware harness that versions skill state across agent frameworks, and SkillMisevo-Bench, a frozen design from malicious exposure to carryover tasks, with concept-aligned benign tasks and nine lifecycle metrics. We also introduce SafeEvolve, a wrapper that repairs unsafe content and governs subsequent reuse. Across 25 agent-method configurations, each covering 525 tasks in 25 episodes, all 21 evolved configurations author unsafe artifacts, while only fifteen lead to fresh-session harm. In the exposure sweep, three malicious tasks raise carryover ASR from 16.0% to 35.3%. Across representative skill evolution methods, SafeEvolve reduces unsafe retrieval and fresh-session harm by 26.7 and 17.3 percentage points, respectively, while mean benign utility changes by only 0.4 points. Together, persistent-adaptation safety must govern what updates write and what future executors reuse. Code is available at https://github.com/henrymao2004/misevolve.

arXiv

CABS+: Efficient and Scalable Model Merging via Conflict-Aware Sparsification and Adaptive Weight Allocation

Yuchen Liu, zongzhen yang, Binhang Qi, Hailong Sun, Xiang Gao

Model merging has recently attracted significant attention as a promising paradigm for constructing unified multi-task models without requiring additional retraining. However, parameter conflicts and knowledge interference across tasks often degrade merged-model performance. Prior work introduced Conflict-Aware and Balanced Sparsification (CABS), which reduces parameter interference through structured pruning and sequential masking. However, CABS relies on grid search to determine scaling coefficients, resulting in exponential time complexity, while its optimization objective can be dominated by high-performance tasks, leading to suboptimal overall performance. To address these limitations, we extend CABS and propose CABS+. Specifically, Adaptive Weight Allocation (AWA) optimizes merging coefficients via a gradient-free search scheme to reduce time complexity, while an asymmetric fitness function promotes more comprehensive performance gains across tasks. Moreover, we conduct a systematic empirical study of key factors influencing model merging performance and propose Relative Synergy Score (RSS) to quantify model mergeability and guide model selection. We compare CABS+ with state-of-the-art model merging methods, including CABS, AdaMerging, and WUDIMerging, across 27 datasets and 5 models covering large language, small-scale language, and vision models. Extensive experiments verify the effectiveness and efficiency of CABS+. Compared with AdaMerging and WUDIMerging, CABS+ improves overall performance by 16.97% and 12.93%, respectively, exhibits stronger stability and robustness across varying task numbers and model architectures, uses less than 25% of the GPU memory required by AdaMerging, and achieves nearly a 4x speedup in merging time over WUDIMerging.

arXiv

PIPES: Securing Agent Perception with Provenance and Priors

Sanjay Kariyappa, Severin Klingler, G. Edward Suh

Tool-using agents consume external data from sources with different levels of trust, yet tool responses rarely identify who produced each component or what it should convey. We show that this gap enables state-corruption attacks, in which attacker-controlled content makes environmental claims beyond the informational authority of its response component and corrupts the agent's perceived environment, making the resulting action appear justified to existing guardrails. We introduce PIPES (Provenance-Informed, Prior-Enforced Screening), which screens response units using semantic priors and source provenance. PIPES uses static field contracts when schemas provide stable expectations, and conditions screening of open-ended content on the pre-response trajectory and trusted provenance metadata. It marks units that violate their semantic prior or the provenance hierarchy; deployments may remove, warn, block, or escalate detected violations. We instantiate atomic removal and evaluate PIPES against adaptive PAIR-style attacks. Across the three VitaBench and three AgentDyn splits with Gemma 4 31B IT as the target agent, PIPES reduces average attack success from 84.7% to 2.3%, while preserving average benign utility (92.5% with PIPES versus 90.6% without defense).

arXiv

SPEAR: Structure Property Explainability with Attention Regularization

Aditya Raghavan, Utkarsh Pratiush, Dalton A. Pearl, Jade Holliman Jr, Katharine Page, Philip D Rack, Sergei V. Kalinin

Machine learning is increasingly used to learn structure property relationships from spectroscopic and diffraction data, yet its adoption in materials discovery is often limited by poor interpretability of model predictions. Although attention mechanisms are frequently treated as inherently explainable, unregularized attention can yield unstable, fragmented, or intensity driven attribution patterns that obscure the physical origin of these relationships. Here we introduce SPEAR (Structure Property Explainability with Attention Regularization), a framework that constrains attention distributions during training to improve their stability, selectivity, and physical interpretability. SPEAR augments attention based regression with a learnable temperature that controls attention concentration and a smoothness penalty that enforces coherence across neighboring spectral positions, treating attention as a learnable explanatory object rather than a post hoc visualization. Using synthetic spectral benchmarks with known generative structure, we show that attention regularization produces smooth, contiguous attribution profiles aligned with causal features while preserving predictive accuracy. Applied to experimental X ray diffraction data from a combinatorial rare earth zirconate thin film library, the regularized model selectively emphasizes physically relevant diffraction features and decouples feature importance from raw peak intensity. The reflection it identified prompted a reassessment of our earlier structural analysis, revealing a correlation between the 220 peak position, the tetragonal distortion that accommodates cation size disorder, and the local thermal conductivity. Attention regularization therefore provides a principled training constraint for explainable structure property regression, yielding mechanistically meaningful explanations without sacrificing predictive performance.

arXiv

ARAC: Benchmarking Auto-Research's Alignment and Completeness on End-to-End Researchs

Jiale Cui, Yueyao Yuan, Kaixi Zhong, Xiaogang Xu, Jiafei Wu, Zhe Liu

The rapid advancement of Auto-Research has surfaced a fundamental evaluation challenge: how can we measure the alignment, logical coherence, and evolutionary completeness of its research trajectory with human research behavior? We propose Auto-Research's Alignment and Completeness, ARAC-Bench: a Researcher-Mimicking Evaluation framework that shifts the objective from matching final answers to reproducing high-quality human research processes. The framework operates through two synergistic components: the Academic Cognition Skills system, which is the first to transforms implicit reviewer expertise into stage-calibrated, quantifiable rubrics; and a three-stage capability diagnostic protocol, which decomposes the research process under strict modular constraints into three traceable, mutually independent dimensions: Proposal, Experiment, and Synthesis. Systematic evaluation of 11 SOTA frameworks yields a best alignment score of only 67.9 of 100, revealing a significant gap in simulating rigorous human methodology. Validation against Ph.D. Candidates rankings shows a strong correlation of 0.8141, confirming that ARAC-Bench reliably reflects the dimensions researchers truly value. ARAC-Bench provides not only a fine-grained diagnostic tool but also a scalable reward signal for training the next generation of autonomous research systems.

Keep browsing

More papers from top AI conferences

30+ top conferences, by conference, year, and topic.