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01.
arXiv (CS.CV) 2026-06-24

Neural Particle Automata: Learning Self-Organizing Particle Dynamics

We introduce Neural Particle Automata (NPA), a Lagrangian generalization of Neural Cellular Automata (NCA) from static lattices to dynamic particle systems. Unlike classical Eulerian NCA where cells are pinned to pixels or voxels, NPA model each cell as a particle with a continuous position and internal state, both updated by a shared, learnable neural rule. This particle-based formulation yields clear individuation of cells, allows heterogeneous dynamics, and concentrates computation only on regions where activity is present. At the same time, particle systems pose challenges: neighborhoods are dynamic, and a naive implementation of local interactions scale quadratically with the number of particles. We address these challenges by replacing grid-based neighborhood perception with differentiable Smoothed Particle Hydrodynamics (SPH) operators backed by memory-efficient, CUDA-accelerated kernels, enabling scalable end-to-end training. Across tasks including morphogenesis, point-cloud classification, and particle-based texture synthesis, we show that NPA retain key NCA behaviors such as robustness and self-regeneration, while enabling new behaviors specific to particle systems. Together, these results position NPA as a compact neural model for learning self-organizing particle dynamics.

02.
arXiv (CS.LG) 2026-06-19

Matching Markets meet Cumulative Prospect Theory: Towards Optimal and Adversarially Robust Learning

arXiv:2606.19883v1 Announce Type: new Abstract: We study a multi-agent multi-armed bandit problem in the competitive setup with two-sided matching markets under a human centric decision making model. To capture human preferences, we use cumulative prospect theory (CPT) that weighs the actions of the agent in a nonlinear fashion using a ($\alpha$-Hölder continuous) weight function. CPT has been widely used in behavioral economics and risk sensitive machine learning to emulate human preferences. We analyze the state-of-the-art learning algorithm with CPT weight distorted rewards and obtain a player optimal regret of $\mathcal{O}(K\log T \left(\frac{1}{\Delta}\right)^{2/\alpha})$, where $K$ denotes the number of arms, $T$ is the learning horizon, and $\Delta$ represents (suitably defined) players' minimum preference gap. Noticing the dependence on $\Delta$ to be sub-optimal, we further improve this regret by judiciously selecting the active set of arms during exploration, which removes the dependence on $K$ in the dominant term and achieves an improved (optimal) regret guarantees in the setting where the number of arms $K$ is significantly larger than the number of players $N$. In addition, we consider adversarial markets where the observed rewards of the agents may be corrupted. We propose and analyze algorithms for robust markets with CPT as risk sensitive measure in both settings where the total corruption budget is known and where it is unknown, and establish logarithmic player-optimal regret guarantees in both cases.

03.
arXiv (CS.AI) 2026-06-24

World Models in Pieces: Structural Certification for General Agents

arXiv:2606.24842v1 Announce Type: new Abstract: In the big-world regime, agents cannot be universally capable and their ability is inevitably specialized across a world model in pieces. Consequently, standard uniform guarantees fail to distinguish between the understanding of critical bottlenecks and irrelevant failures. We first formalize this limitation by proving that general agents are not universal, rendering standard worst-case analysis uninformative. To overcome this, we introduce structural certification, a transition-local framework that maps bounded goal-conditioned performance to entry-wise guarantees on the agent's internal world model. Our main contribution is constructive. We provide algorithms that filter specific transitions using deep compositional goals and prove that a general agent on these goals has a structural world model with a $\mathcal{O}(1/n) + \mathcal{O}(\delta)$ error bound. Conversely, this bound is tight in the small-$\delta$ regime, whose existence is explicitly guaranteed by our certification. These results enable the certifiable deployment of general agents by localizing the specific transitions where long-horizon planning is reliable.

04.
arXiv (CS.AI) 2026-06-18

A Link between Shock-wave Theory and Symmetry-reduced Stochastic Gradient Descent for Artificial Neural Networks

arXiv:2606.18303v1 Announce Type: cross Abstract: We develop a mathematically explicit link between shock-wave theory and the symmetry-quotiented learning dynamics of stochastic gradient descent, drawing on differential geometry, Lie group theory, and fluid mechanics. Specifically, after quotienting parameter symmetries and applying local-entropy coarse-graining, the effective dynamics satisfy a viscous Hamilton–Jacobi equation on the quotient manifold. Moreover, under the assumption that the raw parameter dynamics can be summarized by a gradient field on the quotiented space, the gradient of the coarse-grained loss function obeys a Burgers-type equation, and shock formation can be established rigorously. We apply our theory to multilayer perceptrons, convolutional neural networks, Transformers, and mean-field networks, and show that they obey the Hamilton–Jacobi or Burgers-type equations. We conjecture that this framework also yields practical diagnostics for deep learning. In architectures such as Transformers, raw parameter norms are often distorted by symmetry redundancy and may therefore be misleading, whereas symmetry-corrected quotient observables provide a principled basis for monitoring, forecasting, and controlling training-phase transitions.

05.
arXiv (CS.CL) 2026-06-16

Stop When Further Reasoning Won't Help: Attention-State Adaptive Generation in Reasoning Models

By incorporating test-time compute scaling, large reasoning models (LRMs) can solve complex problems through explicit chain-of-thought (CoT) reasoning processes. However, they often suffer from overthinking, resulting in redundant token outputs and degraded accuracy. Current methods to mitigate this issue remain limited: training-based approaches require substantial computational resources, while training-free methods rely on well-crafted prompts or unreliable confidence signals. In this work, we investigate early stopping from the perspective of attention distributions and propose a simple method, ASAG, which infers the model's reasoning state and adaptively adjusts the generation strategy. The proposed framework is training-free and plug-and-play, enabling seamless integration into existing LRMs. Extensive experiments on nine benchmarks demonstrate consistent improvements across mainstream LRMs with varying parameter scales, including the DeepSeek-R1-Distill and Qwen3 series. Specifically, ASAG improves average accuracy by 3.2% while reducing the number of generated tokens by nearly 40% across all reasoning tasks on Qwen3-8B.

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

SENTRY: SAM2-Enhanced Neighbor-Aware and Temporally Reasoned Memory for Visual Tracking

We revisit the memory update mechanism in SAM2-based visual object tracking and identify confidence-only mask selection as the dominant cause of drift under occlusion, rapid motion, and distractors. We introduce SENTRY, a training-free, plug-and-play, refine-before-write module that validates each memory update for short-horizon temporal consistency before committing it. SENTRY aggregates diverse segmentation hypotheses per frame, backtracks them into short tracklets, and uses neighbor-aware cycle-consistent matching against recent trajectories to favor temporally and geometrically consistent masks. It leaves the base architecture untouched, replacing confidence-driven writes with consistency-validated ones. For fair evaluation, we re-evaluate major open-source SAM2-based trackers across all available scales and datasets, filling gaps in prior reports. Integrated into five strong baselines, SENTRY delivers consistent gains across nine benchmarks, achieving new zero-shot SOTA on LaSOT, LaSOT_ext, GOT-10k, VOT20, VOT22, and DiDi. Despite these checks, the SAM2-L version runs at 32.8 FPS on an A100, and across compatible hosts adds only about 0.4–0.6 GB VRAM. Our results provide the first unified all-scale evaluation of SAM2-based trackers and show that enforcing temporal validity at write time stabilizes memory-augmented tracking without retraining.

07.
arXiv (CS.AI) 2026-06-11

INFRAMIND: Infrastructure-Aware Multi-Agent Orchestration

arXiv:2606.11440v1 Announce Type: new Abstract: Existing multi-agent LLM orchestration methods, ranging from brute-force ensembles to learned routers, select models and topologies based on task and model features. However, these methods do not consider the runtime state of the serving infrastructure. On shared GPU clusters under concurrent load, this infrastructure blindness causes systematic resource underutilization: preferred models accumulate deep request queues while equally capable alternatives sit idle. In multi-agent pipelines, where each query triggers multiple sequential model calls, these delays then compound across every downstream step. Closing this gap is challenging because the relevant infrastructure signals (queue depths, KV-cache pressure, latencies) are dynamic and noisy, and they must drive three different decisions: planning, per-step routing, and scheduling. We introduce INFRAMIND, a framework that makes the entire multi-agent stack infrastructure-aware. An infra-aware planner conditions topology and role selection on real-time system load and remaining budget, biasing toward simpler graphs under congestion and richer ones at low load. An infra-aware executor then observes per-model queue depths, cache utilization, and response latencies at each agent step to decide which model to call and how deeply to reason; a budget-aware scheduler further reorders each model's queue so that urgent requests are served first. Cast as a hierarchical constrained MDP and solved end-to-end via reinforcement learning, the system learns to balance quality against latency automatically. Across five benchmarks, INFRAMIND delivers up to +7.6 pp accuracy over the prior baseline at low load with up to 7x lower latency, and sustains up to 99.9% SLO compliance under high load where every baseline drops below 50%.

08.
arXiv (CS.AI) 2026-06-19

Which Pairs to Compare for LLM Post-Training?

arXiv:2606.19607v1 Announce Type: new Abstract: Preference-based post-training has become a central paradigm for aligning language models. A common data-collection strategy is to generate a small set of completions for each prompt and label the resulting comparison pairs. However, human preference labels are often much more expensive than generating additional completions, suggesting a different use of the same labeling budget: generate a larger pool of completions, but label only the most informative comparison pairs. This paper studies which pairs should be compared in preference-based post-training. We formulate comparison curation as a sampling-design problem and evaluate designs by the quality of the final policy under the preference-based post-training objective. We instantiate this framework for Direct Preference Optimization (DPO), analyzing how the choice of labeled pairs propagates through DPO training to downstream policy performance. Our main results provide matching upper and lower bounds on the post-training optimality gap of the DPO-trained policy. The bounds show that comparison selection affects downstream performance through a single design-dependent information matrix, which links label allocation to parameter estimation error and policy suboptimality. This yields an explicit optimization criterion for budgeted comparison curation and motivates practical sampling designs for selecting informative pairs from large generated completion pools. Experiments on synthetic settings and language-model post-training benchmarks show that the proposed designs consistently improve sample efficiency over common comparison-selection heuristics.

09.
arXiv (CS.AI) 2026-06-17

Can LLMs Be CEOs? Benchmarking Strategic Resource Reallocation with Multi-Role Agent Simulation

arXiv:2606.17459v1 Announce Type: new Abstract: Evaluating the decision-making capabilities of large language models (LLMs) is a growing research priority, yet existing benchmarks focus on isolated cognitive tasks such as reasoning, knowledge retrieval, and economic rationality in stylized settings. These evaluations overlook the defining challenge of real executive decision-making: integrating conflicting recommendations from specialized stakeholders under information asymmetry, organizational constraints, and temporal dependencies. We introduce \textsc{CEO-Bench}, a multi-agent benchmark that evaluates LLMs on CEO-level strategic resource reallocation – the process of redirecting capital across business units in a multi-round, constraint-rich organizational environment. In \textsc{CEO-Bench}, LLM agents receive conflicting advice from four role-conditioned C-suite advisors (CFO, CTO, COO, CMO), each with private signals and distinct priorities, and must synthesize these into a concrete allocation plan evaluated along four dimensions: role integration, conditional boldness, history-sensitive judgment, and plan validity. Experiments across five frontier models on 13 scenarios reveal that all models achieve high structural validity but diverge sharply on strategic calibration – the hardest capability layer. We identify systematic failure modes including single-advisor capture, conservative default under ambiguity, and historical amnesia, and uncover a structural integration-boldness tradeoff: models that engage more deeply with conflicting perspectives tend to produce less decisive action. These findings delineate the current capability boundary of LLMs as organizational decision-makers and inform the design of future AI-assisted executive systems.

10.
arXiv (quant-ph) 2026-06-24

Discovery of connectivity-trainability trade-off of IQP Circuits for Hamiltonian Optimization

arXiv:2606.24264v1 Announce Type: cross Abstract: Instantaneous Quantum Polynomial-time (IQP) circuits are promising candidates for near-term quantum advantage due to the conjectured classical hardness of their sampling task. However, their capabilities for optimization remain largely unexplored. We present a systematic investigation of the performance and trainability of IQP circuits for Hamiltonian optimization. Our results reveal a trade-off between optimization performance and circuit connectivity, demonstrating that the circuit structure plays a key role in determining the ability of IQP circuits to reach low-energy states.

11.
arXiv (CS.AI) 2026-06-16

HOLO-MPPI: Multi-Scenario Motion Planning via Hierarchical Policy Optimization

arXiv:2606.16480v1 Announce Type: cross Abstract: Robots deployed in the real world must plan motions across diverse scenarios without per-scenario retuning. End-to-end reinforcement learning (RL) can generalize across scenarios but often becomes brittle under distribution shift, reward misspecification, and stochastic interactions. Model predictive path integral (MPPI) control enables strong real-time refinement without gradients, but its performance depends on a well-shaped sampling prior, while manually designing the priors does not scale to multi-scenario deployment. We present HOLO-MPPI (High-level Offline, Low-level Online MPPI), a multi-scenario motion planning framework that combines high-level policy learning with low-level stochastic optimal control. Offline, we learn a high-level policy that proposes scenario-robust plans in an abstract action space, with a learned world model for online rollout. Online, the policy serves as a data-driven prior generator that parameterizes MPPI's sampling distribution conditioned on the current observation and goal. MPPI then optimizes low-level control sequences around this prior in real time to adapt to local disturbances. We instantiate HOLO-MPPI in autonomous driving by designing an effective high-level action space and tailored model architectures. Our evaluation across diverse driving scenarios shows that HOLO-MPPI improves upon MPPI and end-to-end RL baselines while maintaining real-time control.

12.
arXiv (CS.LG) 2026-06-19

On the QUEST for Uncertainty Quantification via Highest Density Regions

arXiv:2606.19569v1 Announce Type: new Abstract: Uncertainty quantification (UQ) is essential for reliable decision-making in safety-critical applications in probabilistic machine learning. For regression problems, dominant scalar UQ approaches - notably, those based on proper scoring rules - measure uncertainty via pointwise predictive risk. This can lead to counterintuitive results when the target statistic is not the conditional expectation. We propose an alternative framework, in which uncertainty is characterised by the volume of the most probable subset of a distribution's support. QUEST (Quantifying Uncertainty via highest dEnSiTy regions) is a novel approach to UQ based on the concentration of Lebesgue measure at a distribution's peak(s), evaluated at one or more values of a robustness parameter $\alpha$. We establish connections between our measures and classical statistics from information theory and economics. We show that, unlike popular alternatives based on proper scoring rules, QUEST measures of epistemic and aleatoric uncertainty satisfy a set of axioms adapted from the UQ literature, including monotonicity under distributional spread and invariance to location shifts. Selective prediction benchmarks confirm that QUEST performs favourably against standard measures such as variance and differential entropy.

13.
arXiv (CS.LG) 2026-06-12

Machine Learning-based Two-Stage Graph Sparsification for the Travelling Salesman Problem

arXiv:2604.20236v2 Announce Type: replace Abstract: High-performance TSP solvers such as Lin-Kernighan-Helsgaun (LKH) search within a candidate graph – a small subset of edges pre-selected for the solver – rather than over the complete graph. The two leading sparsification heuristics, $\alpha$-Nearest and POPMUSIC, each fall short of the density-coverage balance: $\alpha$-Nearest is dense with stable recall, while POPMUSIC is sparser but its recall degrades with scale. Their union closes the recall gap while remaining far below the complete graph in density, leaving room for further reduction. Existing learning-based sparsifiers score edges on the complete graph, an approach that is expensive and largely limited to Euclidean instances. We propose a two-stage method that inverts this logic. Stage~1 takes the union of $\alpha$-Nearest and POPMUSIC, achieving near-perfect recall at ${\sim}6N$ edges. Crucially, the union annotates each edge with its source provenance – whether it was endorsed by $\alpha$-Nearest, POPMUSIC, or both. Stage~2 trains a lightweight classifier on these annotated edges and prunes the lowest-scoring ones. Because dual-source edges are almost always optimal, the learning problem reduces to filtering the single-source subset – a substantially easier task than classifying all $O(N^2)$ edges from scratch. Across four distance types, five spatial distributions, and problem sizes from 50 to 500, the pipeline reduces candidate-graph density by $37$-$47\%$ while retaining ${\geq}99.69\%$ of optimal-tour edges, and matches or exceeds the coverage of recent Euclidean-only neural sparsifiers at lower density at TSP500.

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

An Adaptive Data cleaning Framework for Noisy Label Detection

Deep neural networks (DNNs) excel in computer vision tasks given large annotated datasets. In real-world applications, however, labels are often corrupted by ambiguity, human error, or dynamic environments. Over-parameterized DNNs easily memorize these noisy labels during training, degrading model accuracy and generalization. Existing data-cleaning and sample-selection strategies often rely on manually specified thresholds, prior knowledge of the noise ratio, or a single metric (either learning dynamics or geometric structure), making them unstable in complex data regimes. This paper proposes a self-adaptive data-cleaning framework that integrates local, global, and learning dynamics cues for robust noisy-label detection. Samples are mapped into a unified low-dimensional feature space through a modular feature concatenation paradigm. We provide two instantiations: a 2D metric integrating class-adaptive KNN-based local disagreement with k-means-based global centroid distance, and a 3D multi-metric that additionally incorporates a z-normalized score. Unlike conventional 1D Gaussian Mixture Models applied to a single scalar metric, our framework performs multi-metric clustering on the feature space to adaptively partition samples into clean-dominant and noise-dominant components without requiring manual thresholds or noise priors. Experiments on CIFAR-10, MNIST, and ImageNet-100 with 5% to 40% symmetric label noise show high recall across settings, including near-perfect recall (>=98%) on ImageNet-100 at 40% noise. Subsequent training yields accuracy gains across evaluated settings, especially under severe corruption on ImageNet-100. These findings suggest that multi-metric integration provides a threshold-free, practical, and low-tuning strategy for noisy label detection.

15.
arXiv (CS.AI) 2026-06-11

Subliminal Learning Is Steering Vector Distillation

arXiv:2606.00995v3 Announce Type: replace Abstract: Subliminal learning refers to a student language model acquiring a teacher's traits (e.g. a system-prompted preference for owls) when fine-tuned on the teacher's outputs, despite the outputs being semantically unrelated to those traits. It remains poorly understood how data without semantic meaning can transfer specific semantic traits. In this work, we show that subliminal learning is mediated by a single steering vector, i.e. a vector added to the model's activations. Across two open-source models, we find that the teacher's system prompt is well approximated by a steering vector, and that the student's behavior is driven by learning an aligned vector over fine-tuning. System prompts that are not well approximated by steering vectors are not subliminally learned. This is a special case of steering vector distillation, in which a student trained on the outputs of a steered teacher learns to imitate that steering. We demonstrate steering vector distillation on a range of semantic and random vectors. Adding a semantic vector to a model's activations can have both model-independent and model-specific (i.e. non-semantic) effects on its behavior, so generated data that is non-semantic can transmit a vector with semantic effects, enabling subliminal learning. This also explains why subliminal learning does not transfer between models. We find that adaptive optimizers are necessary for subliminal learning in language models: activation gradients on steered data carry a small but consistent component along the steering direction, and non-adaptive optimizers impede this by allowing outlier gradients to dominate.

16.
arXiv (CS.LG) 2026-06-19

Stabilizing Bandits using Regularization: Precise Regret and A Quantitative Central Limit Theorem

arXiv:2603.10184v2 Announce Type: replace-cross Abstract: Statistical inference with bandit data presents fundamental challenges owing to adaptive sampling, which violates the independence assumptions underlying classical asymptotic theory. Recent work has identified stability~\citep{laiwei82} as a sufficient condition for valid inference under adaptivity. This paper first provides a refined stability condition, stated in terms of the iterates of an online algorithm, and shows that a large class of regularized stochastic-mirror-descent-style algorithms satisfy it. This refined condition allows us to strengthen the asymptotic results of~\citet{laiwei82} in several ways. First, we derive a non-asymptotic Berry–Esseen bound for the empirical reward estimates under adaptive sampling. Second, we derive matching non-asymptotic upper and lower bounds on the regret of the proposed algorithm, yielding a precise characterization of its regret. Third, we show that these regularized algorithms preserve asymptotic normality and valid inference under a prescribed level of adversarial corruption. Finally, we show that regularization is necessary rather than incidental: Lai–Wei stability is incompatible with the optimal $O(\sqrt{T})$ regret rate – the rate attained by unregularized algorithms such as EXP3 – so that a controlled, polylogarithmic inflation in regret is the price of valid inference.

17.
arXiv (quant-ph) 2026-06-17

Demonstration of Exponential Quantum Speedup with Constant-Depth Compiled Circuits for Simon's Problem

arXiv:2604.27457v2 Announce Type: replace Abstract: We demonstrate exponential algorithmic quantum speedup for a restricted-Hamming-weight version of Simon's problem, in which the hidden string $b$ is promised to satisfy $HW(b)\le w$ for a Hamming-weight cutoff $w$, on present-day superconducting quantum processors. We introduce a hardware-aware compilation strategy that reduces the quantum part of each Simon query circuit to constant depth. The resulting compiled circuits have $O(1)$ depth, require only linear nearest-neighbor connectivity, map directly onto common device layouts, and avoid additional routing and SWAP overhead. Implemented on IBM's $156$-qubit Boston and $120$-qubit Miami processors, these circuits achieve sufficient fidelity to exhibit algorithmic quantum speedup without error suppression. Using the number-of-queries-to-solution (NTS) metric, we observe exponential speedup over the classical lower-bound benchmark for all restricted-Hamming-weight cutoffs $w\ge 4$ on Boston and across low-to-intermediate Hamming-weight cutoffs on Miami; at higher Hamming-weight cutoffs on Miami, we still observe polynomial speedup. The same construction also enables unrestricted instances of Simon's problem, corresponding to $w=n$ for problem size $n$, over the finite problem-size ranges for which our NTS computation is feasible; in this regime, the observed scaling advantage is not limited to the restricted-Hamming-weight setting. These results show that careful hardware-aware compilation can make quantum speedup experimentally accessible for a canonical hidden-subgroup problem in the NISQ regime.

18.
Nature Biotechnology 2026-06-05

Structural motif search across the protein universe with Folddisco

Authors:

Detecting similar protein structural motifs in large structure collections is computationally expensive. We developed Folddisco, a fast structural motif search tool that uses an index of position-independent geometric features, including side-chain orientation, combined with a rarity-based scoring system. Folddisco is 20-fold faster in querying and fourfold more storage-efficient than existing methods while improving accuracy. Folddisco is freely available online ( https://folddisco.foldseek.com ), along with a webserver ( https://search.foldseek.com/folddisco ). Folddisco enables protein structural motif search in million scale databases.

19.
arXiv (CS.AI) 2026-06-16

Optimising Temporary Accommodation Placement Across London with AI-Powered SaaS in E-Governance Systems

arXiv:2606.16652v1 Announce Type: cross Abstract: Temporary accommodation has become a major fiscal and administrative pressure for English local authorities, particularly in London, where demand and costs have risen sharply. This paper documents the creation and use of DOMUS, a cloud-based, AI-enabled decision-support system built from scratch at the University of East London and customised for the needs of London Borough of Newham to support statutory Temporary accommodation placement. DOMUS integrates household case records, policy-constrained affordability and suitability rules, and live private-rental listings within a single governance-aligned workflow. The system combines transparent, rule-based filtering with large language model-assisted search to standardise the application of bedroom need, affordability thresholds, geographic preferences, and accessibility requirements, while preserving officer discretion and audibility. Household and property attributes are encoded into policy-consistent representations prior to AI-assisted ranking and explanation. A pilot deployment in Newham's secure environment evaluated operational performance relative to manual workflows. Results indicate substantial reductions in search time, improved adherence to key placement constraints, and high staff satisfaction, while maintaining statutory compliance and role-based accountability. Beyond TA, the paper frames DOMUS as replicable digital public infrastructure: a modular, cloud-native Software-as-a-Service architecture that can be deployed across other UK boroughs and adapted to other public administration tasks characterised by scarcity, rule-bound eligibility, and high stakes. The findings demonstrate the feasibility of scalable, ethically governed AI deployment in local government and contribute to debates on AI-enabled public value creation in e-governance.

20.
arXiv (CS.CL) 2026-06-16

Pepti-Agent: An AI Agent for Peptide Design and Optimization

Therapeutic peptides occupy a valuable design space between small molecules and biologics, but their development requires satisfying several competing constraints at once: solubility, hemolytic activity, and nonspecific surface fouling are governed by overlapping sequence features, so improving one property often degrades another. Computational design addresses this by pairing generative models with sequence-based property predictors, iteratively proposing and refining candidates. However, these components are typically wired together as monolithic scripts that are difficult to inspect, extend, or reuse, and they often refine sequences by natural-language reasoning rather than by tracking the evolving multi-property state of each candidate. We present Pepti-Agent, a closed-loop, peptide-specific framework that exposes generation, property prediction, and single-residue mutation as independently inspectable Model Context Protocol (MCP) tools. A large language model controller invokes these tools and consults live predictor output between calls, so refinement is guided by each sequence's current property profile rather than by language reasoning alone. Task-specific PeptideGPT models generate candidates, ProtBERT-based classifiers score solubility, hemolysis, and non-fouling, and two interchangeable mutation operators propose sequence edits. By recording a per-step trace of controller decisions, predictor outputs, and accepted mutations, Pepti-Agent offers a reproducible substrate for benchmarking multi-objective design strategies and for prioritizing candidates for experimental validation.

21.
arXiv (CS.LG) 2026-06-12

Deep Learning-based Algebraic Reynolds Stress Closures for RANS Simulations of Turbulent Flows

arXiv:2605.26358v2 Announce Type: replace-cross Abstract: Turbulence is ubiquitous in engineering and science, yet direct simulation is prohibitively expensive. The Reynolds-averaged Navier-Stokes (RANS) equations provide savings exceeding ten orders of magnitude but introduce unclosed terms (the closure problem). Offline-trained machine-learning (ML) closures suffer distribution shift in predictive simulations, while ML methods that bypass the governing equations struggle to generalise from scarce high-fidelity data. We develop a physics-derived deep learning closure model for RANS, the Deep Algebraic Reynolds Stress Model (DARSM), which can be trained on small datasets and accurately generalise across Reynolds numbers, to unseen geometries, and to different flow regimes. A neural network maps flow invariants to empirical parameters in an implicit algebraic Reynolds stress equation, derived from the Reynolds stress transport equations under the weak-equilibrium assumption, imposing physics-based structure on the ML closure. End-to-end optimisation through the governing PDEs and the coupled implicit closure eliminates distribution shift, but both unrolled and implicit automatic differentiation fail on the stiff coupled solver. We derive adjoint equations that exploit the solver's implicit-explicit structure for efficient optimisation. On canonical square-duct and periodic-hill benchmarks, DARSM reduces average test velocity error over baseline RANS by $2$-$4\times$ across Reynolds number, geometries, and flow regimes, with peak case-level reductions of $12\times$. The model trained on attached, anisotropy-dominated flows (square duct) accurately generalises without retraining to separated flows (periodic hills), a regime change in the underlying physics. DARSM also outperforms five established ML methods: offline training, tensor-basis neural networks, field-inversion machine learning, DeepONets, and physics-informed neural networks.

22.
arXiv (CS.CV) 2026-06-24

Revealing Training Data Exposure in Vision Language Large Models via Parameter Gradients

Vision-Language Large Models (VLLMs) trained on massive crawled corpora raise pressing copyright and data-provenance concerns. These concerns are particularly acute in healthcare, where patient medical images paired with clinical reports demand rigorous privacy safeguards. However, existing training data detection methods either fail in cross-modal scenarios or rely on superficial output signals with insufficient discriminative power. We introduce GradAudit, a gradient-based auditing framework that examines internal optimization dynamics rather than treating VLLMs as black boxes. Our approach builds on a key observation: model parameters converge to regions where gradients on training samples become stable and well-aligned, whereas gradients on non-training samples remain noisy and inconsistent. By analyzing these gradient signatures, GradAudit achieves strong separability and detects genuine image-text associations learned during training, not merely individual modality membership. Empirically, across both medical and general-domain datasets, GradAudit substantially outperforms state-of-the-art baselines in both pretraining and fine-tuning VLLMs. In a case study employing copyrighted content, we show that existing training data detection methods not only underestimate the extent of unauthorized data usage, but that this underestimation becomes more pronounced as models become more recent and more advanced.

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

Value-order Decomposition for Generalist Anomaly Detection

Industrial anomaly detection suffers from limited data, making cross-domain generalization particularly challenging. Generalist Anomaly Detection (GAD) aims to train a unified model on a source domain that can effectively detect anomalies in unseen target domains. In the initial semantic feature space, strong entanglement between anomalies and object categories or defect types hinders effective generalization across domains. Recent works address this issue by projecting features into a residual space; however, such methods primarily increase cross-domain overlap for normal features, while anomalous features remain specific to object categories, defect types and data domains, leading to poor alignment and generalization. To address this limitation, we propose Value-order Decomposition (VOD), a simple yet effective technique that bridges three types of generalization gaps across object categories, defect types (including real and synthetic defects), and data domains. VOD disentangles and suppresses object-category-, defect-type-, and domain-specific information, promoting alignment within normal and abnormal samples while preserving their separability, thereby enabling robust generalization across the three gaps. Leveraging the strong alignment between real and synthetic defects within the same object, we perform anomaly detection using only normal and synthetic-abnormal reference, and effectively generalize to unseen real defect types. Experiments on diverse industrial and medical benchmarks demonstrate that our method, using a simple cut-and-paste anomaly simulation strategy, achieves strong generalization across the three gaps.

24.
arXiv (CS.LG) 2026-06-11

Calibrating Decision Robustness via Inverse Conformal Risk Control

arXiv:2510.07750v3 Announce Type: replace-cross Abstract: Robust optimization safeguards decisions against uncertainty by optimizing against worst-case scenarios, yet their effectiveness hinges on a prespecified robustness level that is often chosen ad hoc, leading to either insufficient protection or overly conservative and costly solutions. Recent approaches using conformal prediction construct data-driven uncertainty sets with finite-sample coverage guarantees, but they still fix coverage targets a priori and offer little guidance for selecting robustness levels. We propose a new framework that provides distribution-free, finite-sample guarantees on both miscoverage and regret for any family of robust predict-then-optimize policies. Our method constructs valid estimators that trace out the miscoverage–regret Pareto frontier, enabling decision-makers to reliably evaluate and calibrate robustness levels according to their cost–risk preferences. The framework is simple to implement, broadly applicable across classical optimization formulations, and achieves sharper finite-sample performance. This paper offers a principled data-driven methodology for guiding robustness selection and empowers practitioners to balance robustness and conservativeness in high-stakes decision-making.

25.
arXiv (CS.CL) 2026-06-16

Agentic Reinforcement Learning for Search Misaligns Instruction-Tuning

Agentic reinforcement learning (RL) trains large language models to use tools, but its impact on alignment is poorly understood. We study how agentic RL for search affects the alignment of instruction-tuned (IT) models. We find that RL-trained models inherit refusal reasoning by deflecting harmful requests into benign search queries, but this breaks down under a simple diagnostic trigger that elicits a search call before refusal can occur. Under this condition, RL models produce multi-step unsafe search actions and reasoning, reducing search query safety by up to 68.6% in Qwen and Llama models relative to their IT counterparts. The effect generalises across model families, scales, and RL algorithms. To understand why, we identify linear directions in the residual stream that control search query safety, and show that RL training progressively shifts search behaviour toward the harmful end of this direction. We thus propose representation-guided RL training, which adds a reward penalty based on projection toward the harmful search direction. Training on benign data alone, it restores IT-level alignment without reducing task accuracy and requires no additional training data. Together, our work provides the first framework for diagnosing, mechanistically analysing, and mitigating alignment degradation in agentic RL for search.