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01.
arXiv (CS.AI) 2026-06-17

Explicit Context-Driven Neural Acoustic Modeling for High-Fidelity RIR Generation

arXiv:2509.15210v2 Announce Type: replace-cross Abstract: Realistic sound simulation plays a critical role in many applications. A key element in sound simulation is the room impulse response (RIR), which characterizes how sound propagates within a given space. Recent studies have applied neural implicit methods to learn RIR using context information collected from the environment, such as scene images. However, these approaches do not effectively leverage explicit geometric information from the environment. To further exploit neural implicit models with direct geometric features, we present MiNAF, which queries a rough room mesh at given locations and extracts distance distributions as an explicit representation of local context. Our approach demonstrates that incorporating explicit local geometric features can better guide the model in generating more accurate RIR predictions. Through comparisons with conventional and state-of-the-art methods, we show that MiNAF performs competitively across various evaluation metrics.

02.
PLOS Computational Biology 2026-06-02

PepAnno: A structure-aware deep learning framework for bioactive peptide prediction, structural visualization, and physicochemical profiling

作者:

by Enyan Liu, Yueming Hu, Liya Liu, Yifan Chen, Shilong Zhang, Sida Li, Haoyu Chao, Luyao Xie, Yi Shen, Liangwei Wu, Julio Raúl Fernández Massó, Ming Chen Peptides are gaining prominence as therapeutic candidates due to their diverse physiological functions and structural simplicity. Although multiple computational tools exist for bioactive peptide prediction, many suffer from limitations such as non-intuitive interfaces, sequence-only representations, insufficient structural awareness, restricted interpretability, or fragmented analysis workflows, leading to reduced research efficiency and higher costs. To address these challenges, we present PepAnno (https://bis.zju.edu.cn/pepanno/), a comprehensive and user-friendly web server for multi-functional peptide annotation. PepAnno is powered by a novel structure-aware, multi-view geometric deep learning framework that integrates pre-trained sequence embeddings with predicted 3D structural graphs through a dual-stream architecture combining a Transformer and a GATv2 network. A cross-modal attention mechanism is employed to effectively fuse semantic and geometric representations, enabling accurate multi-task prediction across 7 key bioactivities, including antimicrobial and anticancer properties. Comprehensive evaluation on seven curated bioactivity datasets demonstrates that PepAnno achieves robust and competitive predictive performance across tasks, consistently outperforming or matching existing methods in terms of discrimination and stability. Beyond functional prediction, PepAnno provides automated calculation of physicochemical properties, structure visualization, and access to an integrated repository of peptide-related databases and tools. By enabling one-click peptide annotation, PepAnno offers an efficient and interpretable solution for large-scale peptide analysis and facilitates downstream experimental design and peptide-based drug discovery.

03.
arXiv (CS.LG) 2026-06-19

Score Approximation for Diffusion Models on Arbitrary Low-Dimensional Structures

arXiv:2606.19894v1 Announce Type: new Abstract: The remarkable success of score-based diffusion models has spurred significant efforts to establish their theoretical foundations. However, existing complexity bounds for score approximation rely heavily on restrictive assumptions like Lipschitz continuous densities or smooth manifold supports, which are routinely violated by the singularities, sharp boundaries, and disjoint clusters inherent to real-world perceptual data. This work establishes a universal score approximation theorem that works for any distribution supported on any compact set of upper Minkowski dimension $d$. Using a novel discrete-mixture formulation, we prove that the score function can be approximated with a ReLU network whose complexity grows exponentially only with $d$, thus breaking the exponential curse of ambient dimensionality. Combined with existing theories on accurately solving the backward diffusion SDE for arbitrary compact distributions, our work shows that diffusion models readily adapt to irregular, non-smooth data structures, explaining their competence in real-world generative tasks.

04.
arXiv (CS.AI) 2026-06-15

An Agentic Retrieval Framework for Autonomous Context-Aware Data Quality Assessment

arXiv:2606.13692v1 Announce Type: cross Abstract: Data quality assessment is a critical prerequisite for effective data analytics and data-driven decision-making, yet it remains a challenging task due to the inherently context-dependent nature of data quality. Existing approaches often rely on static rules or manual assessment strategies, limiting their adaptability to diverse usage scenarios and constraining automation at scale. Recent advances in artificial intelligence, particularly large language models, offer new opportunities for automating data quality assessment, but raise concerns related to reliability, grounding, and execution safety. In this paper, we propose a unified agentic-retrieval framework for autonomous context-aware data quality assessment. The framework interprets natural-language descriptions of intended data usage, derives context-aware assessment strategies, and generates executable validation logic through a multi-agent workflow. To ensure operational reliability, the framework introduces a feasibility validation stage that evaluates the realism and executability of generated assessment specifications before execution, enabling iterative refinement when necessary. Accepted validation logic is executed deterministically to guarantee reproducible and auditable results. We implement the proposed framework as an end-to-end prototype and evaluate it across multiple usage scenarios applied to the same dataset. The results demonstrate that assessment outcomes adapt meaningfully to different intended uses, while feasibility-gated execution reduces unrealistic or non-executable rule generation. The proposed approach provides a practical foundation for deploying autonomous yet controlled data quality assessment in modern data-driven environments.

05.
arXiv (CS.CL) 2026-06-17

When Multiple Scripts Matter: Evaluating ASR in Clinical Settings

Automatic speech recognition (ASR) in non-English clinical settings is challenged by multiscript variability, where the same term may appear in multiple valid orthographic forms. Conventional string-matching evaluation metrics often underestimate ASR performance by treating orthographic variants as errors. To address this issue, we introduce MultiClin, a clinical ASR benchmark designed to evaluate robustness to multiscript variability. Experiments across diverse ASR models show that multiscript-aware evaluation provides a fairer assessment of recognition quality than conventional single-reference evaluation. We further investigate the impact of script consistency during training and find that inconsistent script mappings increase orthographic uncertainty and hinder model convergence, with a balanced 50% mapping ratio producing the highest entropy. In contrast, script unification consistently yields the best ASR performance. Our dataset and code are publicly available at: https://github.com/aitrics-ronaldo/Interspeech_MultiClin.

06.
arXiv (CS.CL) 2026-06-19

Manifold Bandits: Bayesian Curriculum Learning over the Latent Geometry of Large Language Models

Reinforcement learning (RL) is a central approach for improving reasoning capabilities in large language models (LLMs), where training efficiency depends critically on how problems are sampled during optimization. Existing adaptive curriculum learning methods typically prioritize prompts of intermediate difficulty, treating problem selection as a standard bandit problem with independent arms and overlooking the structured, heterogeneous nature of the task space. In this work, we frame problem sampling as a manifold-structured bandit problem with endogenous non-stationarity: problems are related through the model's latent representation space, and sampling decisions can steer how learning signals evolve across that space. To operationalize this perspective, we introduce Bayesian Manifold Curriculum (BMC), a structure-aware framework that organizes problems into a hierarchical task tree and applies Bayesian learning to guide sampling. Empirically, we find that different sampling strategies induce non-trivial tradeoffs between productivity (learning signal), diversity (coverage of the task manifold), and utility (evaluation relevance). These results show that prioritizing difficulty alone is insufficient for strong downstream performance, highlighting the importance of incorporating structure and type-awareness into problem sampling.

07.
arXiv (CS.AI) 2026-06-16

LaWAM: Latent World Action Models for Efficient Dynamics-Aware Robot Policies

arXiv:2606.15768v1 Announce Type: cross Abstract: Vision-Language-Action models (VLAs) leverage large-scale vision-language pretraining for semantic robot control, but often lack explicit foresight into how robot actions change the scene. World-Action Models (WAMs) address this limitation by conditioning policies on predicted futures, yet existing approaches typically rely on computationally expensive video generation with substantial pixel-level redundancy. We present LaWAM, a Latent World Action Model that exposes predictive dynamics to robot policies through compact latent visual subgoals instead of reconstructed future video. At the core of LaWAM is a latent-action-conditioned Latent World Model (LaWM). We obtain LaWM by training a latent action model in the latent space of a pretrained vision foundation model and repurposing its forward decoder to predict future observation features for scene evolution. LaWAM then conditions action generation on these predicted latent visual subgoals to enable dynamics-aware robot control. LaWAM achieves state-of-the-art or competitive success rates (SRs) across LIBERO (98.6% SR), RoboTwin (91.22% SR), and real-world manipulation tasks while retaining low-latency inference. LaWAM runs in 187 ms per action-chunk prediction and achieves up to 24x lower wall-clock latency than pixel-space WAMs.

08.
arXiv (CS.CV) 2026-06-16

Look Again Before You Abstain:Budgeted Conformal Evidence Acquisition for Reliable Vision-Language Model

Large vision-language models (LVLMs) hallucinate: they assert visual details that the image does not support. A principled remedy is selective prediction with a distribution-free guarantee-verify each claim and abstain when the claim is not grounded, so that the hallucination rate among asserted claims is provably bounded. We show, however, that this guarantee is bought at a brutal price: to keep the hallucination rate below $5\%$ on a balanced object-existence benchmark, a state-of-the-art conformal filter must abstain on more than $80\%$ of claims. We argue that abstention is wasteful when more visual evidence is cheaply available, and introduce Budgeted Conformal Evidence Acquisition (BCEA), which replaces the binary answer/abstain decision with a three-way choice: answer, abstain, or acquire additional visual evidence by re-examining the image (zooming, cropping, or applying a claim-specific intervention) under a bounded compute budget. We make two observations. First, acquisition that is plugged naively into a calibrated filter breaks the statistical guarantee – realized risk overshoots the target by up to $17$ points – because the acquisition step destroys the exchangeability that conformal calibration relies on. Second, folding the entire acquisition policy into the score function and re-calibrating on post-acquisition scores restores the finite-sample guarantee while still recovering coverage. BCEA further uses structured, claim-type-specific interventions. Across the POPE benchmark and COCO-constructed existence and spatial-relation claims, on four open VLMs, BCEA controls the hallucination rate at the target level and consistently improves coverage over a guaranteed-abstention baseline.

09.
arXiv (CS.AI) 2026-06-18

LLM-Evolved Domain-Independent Heuristics for Symbolic AI Planning

arXiv:2605.29649v2 Announce Type: replace Abstract: Heuristic search is the dominant paradigm in symbolic AI planning, and the strongest heuristics are the result of decades of work by planning researchers. Recent work has shown that large language models (LLMs) can design heuristics for individual planning domains, but no LLM-generated heuristic has so far worked on arbitrary planning tasks. In this paper, we use evolutionary search to produce the first LLM-generated domain-independent heuristics that exceed the hand-engineered state of the art. We let an LLM mutate parent heuristics written in C++, store candidates in a MAP-Elites archive keyed on informedness and speed and calculate fitness scores by blending coverage with solving time. To place the evolved programs in context, we additionally benchmark a broad set of hand-engineered heuristics on their informedness-speed tradeoff, which to our knowledge has not been done before. On unseen testing domains, our best evolved heuristic solves more tasks than even the strongest baseline, with our full heuristic suite spanning the Pareto frontier of said tradeoff. We also find that seeding evolution from the trivial blind heuristic outperforms seeding from the strong FF heuristic, even when the resulting program is itself an FF variant, and that LLM reasoning effort affects how often candidates compile much more than the quality of those that do. Because the evolved programs are plain C++, they slot into existing planners as drop-in replacements and inherit the soundness and completeness guarantees of the underlying search.

10.
arXiv (CS.LG) 2026-06-19

Convex training of Lipschitz-regularized shallow neural networks

arXiv:2606.19652v1 Announce Type: new Abstract: In this work, we introduce a training procedure for shallow neural networks that promotes robustness against adversarial attacks. We solve a non-convex Lipschitz-regularized training program by introducing a convex restriction that can be efficiently solved to global optimality. Our approach can be employed as a post-processing step by taking a pre-trained network as an initial solution to then solving the convex program whose optimal network is guaranteed to be no worse than the initial one. We illustrate the improvements of our training procedure with experiments using real world datasets for regression tasks under an adversarial setting. We show numerically that solving our proposed convex program yields networks with lower objective values on the Lipschitz-regularized program compared to existing methods. Additionally, we show that on certain datasets, networks obtained using our convex training program are both more accurate and robust with respect to adversarial attacks.

11.
arXiv (math.PR) 2026-06-12

Data-driven subsampling rates for diffusion parameter estimation of SDEs

arXiv:2606.13615v1 Announce Type: new Abstract: We study the problem of diffusion parameter estimation for stochastic differential equation (SDE) models in scenarios where data and model are compatible only on specific scales that have yet to be determined. We introduce a simple and efficient method for selecting suitable rates at which given time series data should be subsampled in order to ensure that the statistical structure of the subsampled data is consistent with the behavior of the SDE model on an infinitesimal scale. Our approach is based on analyzing the statistics of the lengths of monotonically increasing or decreasing segments in the subsampled data sequence, which we refer to as monotone runs. As an analytical foundation, we prove for a large class of SDEs with additive noise that the lengths of monotone runs at an infinitesimal scale are approximately geometrically distributed with success probability $1/2$. This universal characterization is employed to derive an automated method for selecting appropriate subsampling rates for given time series data that is directly applicable in real-world scenarios and does not rely on an asymptotic framework of multiscale diffusions. The approach is demonstrated using an application from industrial mathematics concerning surrogate models for fiber lay-down curves in production processes of nonwoven textiles.

12.
arXiv (CS.AI) 2026-06-17

PowerOPD: Stabilizing On-Policy Distillation with Bounded Power Transformation

arXiv:2606.17199v1 Announce Type: cross Abstract: Standard on-policy distillation (OPD) for large language models estimates the reverse-KL objective using student-sampled tokens, yielding an unbiased single-sample Monte Carlo estimator that avoids vocabulary-wide computation. However, we show that this estimator suffers from severe training pathologies in practice: sample inefficiency, unstable generation dynamics, and a substantial performance gap compared to exact full-vocabulary OPD. Reward-level diagnosis traces these pathologies to the log-ratio reward, which is unbounded by construction, producing extremely high-variance gradients concentrated at early positions and persisting throughout training; standard post-hoc scaling fail as they operate only after this distortion occurs. To solve this problem, we propose PowerOPD: a family of natively bounded, sign-consistent rewards from the Box-Cox power transformation, parameterized by alpha > 0, of which the log-ratio is the degenerate alpha -> 0 limit. Across six mathematical reasoning benchmarks and four Qwen3 teacher-student pairs, PowerOPD achieves benchmark-averaged Avg@8/Pass@8 gains of up to +6.37/+5.71 over vanilla OPD, +3.01/+3.54 over post-hoc stabilization, and +2.59/+8.90 over full-vocabulary OPD, while reducing wall-clock time by 59.2% and peak GPU memory by 23.1%. Larger alpha generally improves accuracy, consistently shortens responses, and keeps gradient norms more than 3,000x smaller than vanilla OPD.

13.
arXiv (CS.AI) 2026-06-17

Model Validation of Agentic AI Systems: A POMDP-Based Framework for Belief-State, Forecast, and Policy Validation

arXiv:2606.17383v1 Announce Type: cross Abstract: Agentic artificial intelligence systems introduce a new class of model risk. Unlike traditional predictive models, autonomous agents continuously acquire information, form beliefs regarding latent states of the environment, generate forecasts, select actions, and adapt their behavior over time. Existing validation methodologies focus primarily on predictive accuracy and therefore provide limited insight into the quality of the underlying decision process. This paper proposes a model validation framework for agentic AI based on Partially Observable Markov Decision Processes (POMDPs). The framework decomposes autonomous decision making into information, beliefs, forecasts, actions, and utility, allowing each component to be validated independently. Large language models (LLMs) are formalized as approximate Bayesian filtering operators, and a model-risk taxonomy is developed encompassing state-space, filtering, forecast, policy, utility-specification, and parameter risks. The model risk validation methodology is demonstrated through a portfolio-management case study in which an agent infers latent market regimes from market and macroeconomic information, generates belief-conditioned forecasts, and constructs portfolios using a Black–Litterman framework. Empirical validation combines performance analysis, belief calibration diagnostics, coverage tests, ablation studies, and parameter-sensitivity analysis. The results indicate that latent-state inference contributes independently to decision quality and that the principal conclusions remain robust across a broad range of parameter values. The principal contribution of the paper is a practical framework for extending established model risk management concepts to autonomous AI systems and providing a rigorous foundation for their validation, governance, and monitoring.

14.
arXiv (CS.LG) 2026-06-16

QuantKAN: A Unified Quantization Framework for Kolmogorov Arnold Networks

arXiv:2511.18689v3 Announce Type: replace Abstract: Kolmogorov–Arnold Networks (KANs) replace linear weights with spline-based functions, offering strong expressivity but posing challenges for low-precision deployment due to heterogeneous parameter distributions. We introduce QuantKAN, the first unified framework for quantization-aware training (QAT) and post-training quantization (PTQ) of KANs. The framework employs branch-aware quantizers for base and spline parameters and extends modern QAT and PTQ methods to spline-based layers across EfficientKAN, FastKAN, PyKAN, and KAGN. Experiments on MNIST, CIFAR-10/100, TinyImageNet, and ImageNet provide the first unified QAT/PTQ KAN benchmarks and show that DSQ is the most robust QAT method at aggressive low-bit settings, while GPTQ is the strongest PTQ method at moderate precision. Sensitivity analyses reveal architecture-specific failure modes: spline/basis parameters dominate in FastKAN, while base or scaling parameters dominate in EfficientKAN, GRAM, and PyKAN. Vivado HLS estimates on a Xilinx UltraScale+ device further suggest up to 3.32$\times$ throughput and 7.7$\times$ lower estimated dynamic energy per inference under W4A4, exposing a residual basis-evaluation tax that motivates basis-aware microarchitecture. QuantKAN is available at https://github.com/OSU-STARLAB/QuantKAN/.

16.
Nature (Science) 2026-06-17

Towards Conversational AI for Disease Management

While large language models (LLMs) have shown promise in diagnostic dialogue1, their capabilities for effective management reasoning—including disease progression, therapeutic response, and safe medication prescription—remain under-explored. We advance the previously demonstrated diagnostic capabilities of the Articulate Medical Intelligence Explorer (AMIE)1−3 through a new LLM-based agentic system optimized for multi-visit clinical management and dialogue. To ground its reasoning in authoritative clinical knowledge, AMIE leverages Gemini’s long-context capabilities4, combining in-context retrieval with structured reasoning to align its output with up-to-date clinical practice guidelines and drug formularies. In a randomized, blinded virtual Objective Structured Clinical Examination (OSCE) study, AMIE was compared to 21 primary care physicians (PCPs) across 100 multi-visit case scenarios designed to reflect UK NICE Guidance and BMJ Best Practice guidelines. AMIE was non-inferior to PCPs in management reasoning as assessed by specialists and scored better in both preciseness of treatments and investigations, and in its alignment with and grounding in clinical guidelines. To benchmark medication reasoning, we developed RxQA, a multiple-choice question benchmark derived from two national drug formularies (US, UK) and validated by board-certified pharmacists. Though AMIE and PCPs both benefited from the ability to access external drug information, AMIE outperformed PCPs on higher difficulty questions. While further research would be needed before real-world translation, AMIE’s strong performance across evaluations marks a significant step towards conversational AI as a tool in disease management.

17.
arXiv (CS.AI) 2026-06-16

Frame-Conditioned Moral Computation in LLaMA 3.1-8B-Instruct: A Mechanistic Interpretability Audit of Ethical Reasoning

arXiv:2606.15507v1 Announce Type: new Abstract: Behavioral audits of Large Language Models on moral prompts measure what the model says, not the internal computation producing it. We use Transluce, an AI-driven mechanistic-interpretability platform, to examine LLaMA 3.1-8B-Instruct on 54 moral prompts in four batteries: 17 dilemmas, policy, and meta-ethical questions (B1); 6 role-playing scenarios (B3); and a controlled trolley contrast varying the switching mechanism with people fixed (B4, 15 prompts) or identity attributes with mechanism fixed (B5, 16 prompts). Two complementary metric families, five cluster-level metrics and a six-metric neuron-level panel, converge on a Situational Anchor Effect: domain-specific representations dominate the top of the activation list across every battery. The model's ethics-labeled capacity stays essentially constant; its salience (rank, priority, top-of-list presence) is highly sensitive to the interpretive frame the prompt selects. The B4-vs-B5 contrast confirms the model attends to whichever surface feature varies: aggregate ethics metrics are indistinguishable, but the dominant non-ethics distractor mirrors the design. A multi-temperature audit identifies a candidate ethics neuron (L16/N3837) stable across temperatures; a cross-model behavioral proxy on two frontier models yields preliminary evidence of divergence in self-reported moral focus, consistent with an Alignment Wrapper in which RLHF re-orders surface text without removing underlying domain-first frames. We unify these as Frame-Conditioned Moral Computation: the prompt's surface vocabulary selects a feature manifold, and the moral conclusion is downstream of that selection. Behavioral alignment must be supplemented by Mechanistic Alignment: a research program asking whether ethics-related features can be shown causally privileged under controlled frame variation, not merely loud in the explanation.

18.
arXiv (CS.CL) 2026-06-18

GraphPO: Graph-based Policy Optimization for Reasoning Models

Reinforcement Learning with Verifiable Rewards (RLVR) has become a standard paradigm for enhancing the capability of large reasoning models. RLVR typically samples responses independently and optimizes the policy using from final answers. This paradigm has two limitations. First, independently responses often contain similar intermediate reasoning steps, causing redundant exploration and wasted computation. Second, sparse final-answer rewards make it hard to identify useful steps. Tree-based methods partly address this problem by sharing prefixes and comparing branches from the same prefix to provide fine-grained signals. However, tree branches are still expanded independently. When different branches reach similar reasoning states, they cannot share information and repeat similar exploration. Moreover, tree-based methods ignore such dispersion and only perform local comparisons within separate branches, which can lead to higher variance in advantage estimation. To address this challenge, we propose GraphPO (Graph-based Policy Optimization), a novel RL framework that represents rollouts as a directed acyclic graph, with reasoning steps as edges and semantic states summarized from the reasoning paths as nodes. GraphPO merges semantically equivalent reasoning paths into equivalence classes, allowing them to share suffixes and reallocating budget away from redundant expansions to diverse exploration. Furthermore, we assign efficiency advantages to incoming edges and correctness advantages to outgoing edges, thereby improving inference efficiency while deriving process supervision from outcome. Theory shows that GraphPO reduces advantage-estimation variance and enhances reasoning efficiency. Experiments on three LLMs across reasoning and agentic search benchmarks show that GraphPO consistently outperforms chain- and tree-based baselines with the same token budgets or response budgets.

19.
arXiv (CS.LG) 2026-06-24

Scalable Physics-Inspired Transformers for Spin Glasses

arXiv:2606.22984v2 Announce Type: replace-cross Abstract: Efficient sampling of the Boltzmann distribution in frustrated spin glasses is central to statistical mechanics and combinatorial optimization. Despite advances in machine-learning-based approaches, two issues persist: limited understanding of why variational models fail to benefit from increased scale, unlike the monotonic scaling law of large language models; and high computational cost on large systems that negates advantages over classical sampling methods. Here, we develop a physics-inspired transformer with interpretable sparse attention and spin-tailored positional embeddings to address these challenges. By further leveraging FlashAttention for parallel ancestral sampling, it achieves up to two orders of magnitude speedup over vanilla variational autoregressive networks, enabling neural-network simulations of spin-glass systems to unprecedented sizes on a single GPU. It can resolve full probability distributions, free energies, and overlap statistics across temperatures, for Sherrington-Kirkpatrick and 2D or 3D Edwards-Anderson models, where existing machine-learning methods encounter limitations at certain temperatures. This framework thus establishes a scalable paradigm for frustrated spin-glass systems.

20.
arXiv (CS.CV) 2026-06-18

Reasoning as Intersection: Consensus-Frame Alignment for Visual Focus in Video-MLLMs

Reinforcement learning has improved the reasoning ability of large language models, but applying outcome-only rewards to video multimodal large language models (Video-MLLMs) provides limited guidance on which visual evidence should support the answer. Inspired by multisensory integration, where consistent cues can enhance the salience and reliability of perceptual estimates, we introduce Consensus Frame GRPO (CF-GRPO), a temporal-annotation-free process-level reward framework for evidence-aware video reasoning. CF-GRPO constructs a consensus frame prior from intrinsic video cues, including temporal coverage, scene-transition cues, and query-conditioned visual relevance. It then computes a model-side frame-use score from visual and response representations and optimizes their agreement through the Consensus Frame Reward (CFR). With salience-aware sparse aggregation and distribution sharpening, CFR provides a high-contrast reward signal without requiring human temporal annotations. Experiments show that VideoCFR achieves competitive performance across complex video reasoning benchmarks and improves several metrics over representative Video-MLLM and RL baselines, while the consensus prior provides an interpretable view of the evidence frames emphasized during training. The implementation is available at https://github.com/1Pansy/VideoCFR.

21.
arXiv (CS.LG) 2026-06-18

KEPLA: A Knowledge-Enhanced Deep Learning Framework for Accurate Protein-Ligand Binding Affinity Prediction

arXiv:2506.13196v5 Announce Type: replace Abstract: Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely solely on structural features of proteins and ligands, overlooking their valuable biochemical knowledge associated with binding affinity. To address this limitation, we propose KEPLA, a novel deep learning framework that explicitly integrates prior knowledge from Gene Ontology and ligand properties to enhance prediction performance. KEPLA takes protein sequences and ligand molecular graphs as input and optimizes two complementary objectives: (1) aligning global representations with knowledge graph relations to capture domain-specific biochemical insights, and (2) leveraging cross attention between local representations to construct fine-grained joint embeddings for prediction. Experiments on two benchmark datasets across both in-domain and cross-domain scenarios demonstrate that KEPLA consistently outperforms state-of-the-art baselines. Furthermore, interpretability analyses based on knowledge graph relations and cross attention maps provide valuable insights into the underlying predictive mechanisms.

22.
arXiv (CS.CL) 2026-06-11

To Intervene or Not: Guiding Inference-time Alignment with Probabilistic Model Blending

The wide deployment of LLMs has made model alignment necessary to make newly trained models safely and effectively respond to user instructions. Among different methods, inference-time alignment is often cheaper as it intervenes (i.e., offers guidances) only during output generation. Existing proposals apply guidances extracted from certain aligned models without properly assessing their reliability. Nonetheless, our systematic evaluation reveals that guidance effectiveness varies drastically across models; since ineffective guidances lead to further confusion and thus further interventions, the resulting excessive interventions typically indicate poor performance. To make interventions more effective and thus more efficient, we introduce BlendIn, an inference-time alignment framework that shifts from binary decisions to creating hybrid distributions integrating both models' knowledge. BlendIn stabilizes inference-time alignment by performing quality-aware alignment and proportionally weighting each model's contribution based on reliability. Compared with existing works, it preserves beneficial guidance while downweighting unreliable suggestions. BlendIn provides both diagnostic signals and mitigation strategies for misaligned guidance, achieving consistent and up to 50% performance improvement on challenging model pairs. Our code is available at: https://github.com/DecayingSeart/BlendIn.

23.
arXiv (CS.AI) 2026-06-15

The Silent Cost of Artificial Intelligence Assistance: A Theory of Autonomy Surrender, the Recovery Mechanism, and the Restoration of Human Agency

arXiv:2606.13962v1 Announce Type: cross Abstract: The integration of artificial intelligence into human decision-making environments has introduced a previously undertheorized cost: the gradual surrender of human autonomy in exchange for access to information and computational assistance. Building on the Human Identity and Autonomy Gap (HIAG) framework, this paper advances a theoretical model of autonomy surrender as a measurable, cumulative process driven by cognitive bandwidth depletion. The model proposes three interacting mechanisms: the silent cost of AI assistance, in which autonomy is transferred incrementally and without awareness; the surrender threshold, beyond which reclaiming autonomous function becomes cognitively and psychologically difficult; and the recovery mechanism, which establishes the design obligation and the ethical responsibility accompanying deliberate human re-assumption of control. The paper argues that human re-entry into the decision loop is not a passive option but an active cognitive event requiring intentional bandwidth restoration. The design of AI systems must incorporate structured re-entry pathways, here termed recovery mechanisms, that preserve human agency while appropriately distributing responsibility. The model further predicts a terminal state, here termed preference inversion, in which functional dependence on AI assistance is experienced not as a deficit but as a preference, transforming the restoration of autonomy from a design problem into a cultural and political one. Implications are drawn for AI system design, governance frameworks, and human factors research.

24.
arXiv (CS.CV) 2026-06-15

$\mu_0$: A Scalable 3D Interaction-Trace World Model

World models that capture how actions induce physical change enable scalable robot learning without reliance on embodiment-specific action labels. Pixel-space video models provide broad visual priors but expend model capacity on dense appearance reconstruction, while direct action models require embodiment-specific labels that hinder scalability. We present $\mu_0$, a scalable world model based on 3D traces. Rather than predicting dense pixels or directly modeling actions, $\mu_0$ forecasts smooth 3D trajectories for salient interaction points such as objects, tools, hands, and contact regions, yielding a compact, embodiment-agnostic motion interface. To enable training from diverse video sources, our TraceExtract system automatically extracts 3D supervision by selecting keypoints, constructing globally aligned traces, and associating motion segments with hierarchical language captions. This TraceExtract supervision pretrains $\mu_0$ by combining a pretrained vision-language backbone with a modular trace expert, which represents each query via B-spline control points and predicts future traces. Experiments show that $\mu_0$ outperforms baselines in both 2D and 3D trace prediction, including trace prediction models and tokenized VLM methods. Because $\mu_0$ is frozen and reusable, it can be paired with action experts for downstream robot embodiments. Despite action-free pretraining, the resulting trace-conditioned policies achieve performance competitive with VLA models pretrained with action supervision, such as $\pi_0$. These results establish 3D traces as a scalable and transferable representation for cross-embodiment manipulation.

25.
arXiv (CS.CL) 2026-06-24

MEMPROBE: Probing Long-Term Agent Memory via Hidden User-State Recovery

Long-term memory promises LLM agents that grow more capable across sessions, maintaining an accurate, evolving understanding of the user that interaction forms. In practice, however, this memory is evaluated mostly through downstream behavior, such as later answers, personalization quality, or task success, which tests that understanding only indirectly and leaves the memory artifact itself largely unaudited. We argue that long-term memory should instead be evaluated as an auditable post-interaction artifact: after ordinary assistance, what structured user state can be reconstructed from the memory the agent leaves behind? We instantiate this view in MEMPROBE, a benchmark in which a memory-equipped agent assists simulated users, each carrying a hidden, taxonomy-anchored user-state bank, across a trajectory of leak-controlled tasks, after which that bank is reconstructed from the agent's resulting memory under both full-store and top-k access. Built on synthetic ground truth for efficient, scalable measurement, MEMPROBE spans 50 simulated users with 31 hidden dimensions each (1,550 recovery targets) and tests 5 representative memory systems. Testing state-of-the-art memory agents, we find that successful assistance and recoverable memory behave as distinct capabilities. Task completion nearly saturates, even for a memoryless baseline, while category-balanced recovery stays moderate (about 0.6) and drops further under top-k retrieval. MEMPROBE is the first benchmark to study memory recovery directly, reconstructing the user state a system retains and scoring it against ground truth. We see recovery as a concrete objective for future memory agents to optimize, and MEMPROBE as a step toward an environment where agents are trained to remember their users, growing more faithful the longer they know them.