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01.
arXiv (CS.LG) 2026-06-19

Shifting-based Optimizable Linear Relaxations for General Activation Functions

arXiv:2606.20292v1 Announce Type: new Abstract: The use of neural networks (NNs) is rapidly increasing, including in safety- and security-critical domains. To provide formal guarantees about NN behavior, many verification methods rely on optimizable linear relaxations of activation functions. However, existing techniques depend on hand-crafted relaxations for each activation function. Extension to state-of-the-art activation functions therefore requires substantial manual effort. In contrast, our approach SLiR (Shifting-based Linear Relaxations) is broadly applicable, requiring only a Lipschitz constant or a set of critical points. SLiR parameterizes relaxations by their slope and computes the corresponding offset via a shifting procedure that ensures sound upper and lower bounds over the input domain, enabling efficient optimization while maintaining correctness. Our experiments show that SLiR produces tight relaxations across a wide range of practical activation functions and enables verification of up to 7.8x more properties compared to state-of-the-art methods.

02.
arXiv (CS.CL) 2026-06-16

Contaminated Collaboration: Measuring Gender Bias Transfer in LLM-Assisted Student Writing

Gender bias in LLMs has been studied extensively in model outputs, with biased prompts shown to amplify stereotyped generations. Whether such bias propagates into text produced by humans who use these systems, however, remains underexplored. We investigate whether gender bias in an LLM writing assistant transfers into career plan essays written by students. We first verify that a gender-biased prompt induces gender-differentiated language in LLM-generated essays, while a neutral prompt does not. We then recruited participants (N = 123) in a controlled environment to write career plan essays for paired biographical profiles differing only in gender under three conditions: no AI assistance, neutral LLM assistance, or gender-biased LLM assistance. Students in the biased condition produced essays with a significantly larger agentic gap and more gender-stereotypic occupation suggestions than those in the control and neutral conditions. Our results also reveal that this bias transfer is asymmetric: agency is suppressed in female-target essays while male-target writing remains largely unaffected. Our findings highlight the risk of bias propagation in AI-assisted writing, calling for fairness-aware design in educational AI tools.

03.
arXiv (quant-ph) 2026-06-12

Influence-solvability: a systematic theory of $(1+1)D$ solvability and its application to brickwork circuits

arXiv:2606.12538v1 Announce Type: cross Abstract: `Solvable' circuits, such as dual unitaries and its generalisations, have arisen as paradigmatic examples of tractable chaotic non-equilibrium dynamics, both in classical and quantum systems. However, while increasingly more complicated sufficient conditions have been proposed, a systematic theory classifying and understanding general features of solvable circuits is missing. We develop such a theory by introducing influence-solvable circuits, a class of $(1+1)D$ circuits whose influence matrix, which represents the `bath' generated by its own evolution, is given by a uniform MPS with finite bond-dimension $\chi$. This property allows for efficient computation of subsystem dynamics and essentially contains all known examples of solvable circuits. We derive a set of necessary and sufficient local conditions by using a version of the fundamental theorem of MPS for open boundary conditions. Next we apply our theory to brickwork circuits with $\chi=1$ influence-solvability and perform a systematic classification of classical brickwork circuits with local dimension up to $d=3$ and quantum brickwork circuits with $d=2$. Our search reveals new solvable circuits that are not captured by known solvability conditions.

04.
Nature (Science) 2026-06-10

Two-component exciton condensates in an electron–hole bilayer

作者:

Macroscopic quantum coherence emerges when bosons condense into a Bose–Einstein condensate (BEC)1–5. Excitons are a long-sought solid-state route to high-temperature BECs with strong interactions, electrical tunability and potentially multicomponent spinor order, but conclusive evidence for equilibrium condensation has remained elusive. Here we report evidence for two-component exciton BECs in MoSe2/hBN/WSe2 electron–hole bilayers6–9 by probing the spin–valley susceptibility of constituent electrons and holes. This heterostructure hosts equilibrium exciton fluids with four spin–valley flavours. Magneto-optical spectroscopy in a dilution refrigerator reveals three exciton condensate phases with distinct flavour polarizations. At zero magnetic field, the many-body ground state is a coherent superposition of two condensed intravalley exciton flavours. Under a magnetic field, the intravalley exciton condensate first switches to a two-component intervalley condensate through a first-order quantum phase transition at a weak critical field and then turns into a fully polarized single-component condensate at high fields. The condensate signatures form a dome in density–temperature space, persisting up to approximately 1.8 K. Our results establish van der Waals electron–hole bilayers as a versatile platform for strongly interacting, multicomponent exciton BECs. Macroscopic quantum coherence arises in two-component exciton Bose–Einstein condensates within MoSe2/hBN/WSe2 electron–hole bilayers, exhibiting distinct spin–valley polarized phases, quantum phase transitions under magnetic fields and stable condensate behaviour up to approximately 1.8 K.

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

Contact-Based Fringe Projection Profilometry for High-Resolution 3-D Surface Measurement of Reflective and Transparent Objects

This paper presents a contact-based 3-D surface measurement method based on a Digital Fringe Projection (DFP) system, belonging to the vision-based tactile sensing family pioneered by the commercially successful GelSight sensor. Such sensors have proven effective for robotic fingertip manipulation and contact sensing. However, because GelSight employs photometric stereo with RGB LEDs, it does not measure absolute depth directly but instead infers it by integrating estimated surface gradients, which can accumulate reconstruction errors; in addition, it becomes increasingly difficult to calibrate as the sensing area grows, and its depth accuracy is challenged on highly reflective or transparent objects. To overcome these drawbacks, we propose a fringe-projection-based contact measurement technique that performs triangulation-based 3-D reconstruction on a coated silicone contact surface, providing dense per-pixel surface geometry and full-field 3-D shape measurement over the contact region. By integrating high-accuracy digital fringe projection into the sensor, our approach simplifies calibration over larger areas and enhances depth precision for complex surfaces. Experimental results, including a direct comparison with a GelSight Mini sensor, a sphere-fitting accuracy evaluation, and an uncertainty analysis, confirm that the proposed method significantly improves the accuracy and stability of structured-light-based 3-D measurements, allowing reliable reconstruction of objects with diverse optical properties.

06.
arXiv (quant-ph) 2026-06-12

Symmetry and Topology of Monitored Quantum Dynamics

arXiv:2412.06133v4 Announce Type: replace-cross Abstract: The interplay between unitary dynamics and quantum measurements induces diverse phenomena in open quantum systems with no counterparts in closed quantum systems at equilibrium. Here, we generally classify Kraus operators and their effective non-Hermitian dynamical generators, thereby establishing the tenfold classification for symmetry and topology of monitored free fermions. Our classification elucidates the role of topology in measurement-induced phase transitions and identifies potential topological terms in the corresponding nonlinear sigma models. Furthermore, we establish the bulk-boundary correspondence in monitored quantum dynamics: nontrivial topology in spacetime manifests itself as topologically nontrivial steady states and gapless boundary states in Lyapunov spectra, such as Lyapunov zero modes and chiral edge modes, leading to the topologically protected slowdown of dynamical purification.

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

Resilient Consensus in Agentic AI

arXiv:2606.15024v1 Announce Type: cross Abstract: Large language model (LLM) agents are increasingly deployed in multi-agent systems where they must coordinate and agree on shared decisions. We ask whether classical resilient consensus theory, developed for deterministic agents, transfers to LLM agents that may behave adversarially. Framing LLM agreement as a Byzantine consensus game, we run controlled experiments on complete and general communication graphs. We find that prompted LLM agents fail to reach agreement that is achievable in principle: consensus can fail even in settings where classical theory guarantees that a convergent algorithm exists, and this failure persists across temperatures and horizons. At the same time, wrapping the agents with classical resilient consensus filters improves agreement. The benefit of filtering depends on how much robustness the underlying topology already provides. Our results suggest that classical resilient consensus theory is a useful lens for the safety of agentic AI.

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

The Truth Stays in the Family: Enhancing Contextual Grounding via Inherited Truthful Heads in Model Lineages

Recent advances in large language models (LLMs) have produced many specialized multimodal LLMs (MLLMs) that share common foundational LLMs, forming distinct model lineages. It remains unclear whether a fundamental behavioral link exists between the foundational LLMs and downstream variants. We investigate this question by quantifying head-level context-truthfulness scores. Across diverse LLM and MLLM lineages, including Vicuna-, Qwen2.5-, LLaMA2-, and Mistral-based models, we find that Truth Scores are strongly preserved within model families, even after instruction tuning or multimodal adaptation. We further show that this inheritance is consistent with attention-head weight preservation, and that context-truthful heads attend to query-relevant evidence. Building on this finding, we propose TruthProbe, a soft-gating strategy that amplifies context-truthful heads while preserving other head contributions. TruthProbe improves contextual truthfulness on HaluEval and reduces multimodal hallucination on POPE and CHAIR, with base-LLM Truth Scores transferring effectively to their fine-tuned LLM and MLLM descendants. Code is available at https://github.com/miso-choi/TruthProbe.

09.
arXiv (CS.CL) 2026-06-16

Retrievable Gradients: Continual Post-Training Without Cumulative Weight Drift

Continual post-training enables models to absorb emerging knowledge after deployment, but repeatedly updating shared parameters can accumulate weight drift, potentially causing catastrophic forgetting and degrading general capabilities. Retrieval-augmented generation avoids such parameter drift, yet often lacks the depth of parametric knowledge integration. In this paper, we propose ReGrad (Retrievable Gradients), a new paradigm that treats gradients as retrievable units of knowledge. ReGrad pre-computes document-specific gradients offline, stores them in an indexed Gradient Bank, and retrieves only query-relevant gradients at inference time for temporary weight adaptation. However, raw language-modeling gradients are optimized for token-level document reconstruction rather than for query-driven knowledge use. We therefore introduce a bi-level meta-learning objective that reshapes document-derived gradients into generalizable adaptation signals for downstream tasks. Experiments across general and domain-specific settings show that \textsc{ReGrad} outperforms CPT and RAG baselines, enabling scalable and reversible parametric knowledge injection without accumulating weight drift.

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

REVEAL++: Differentiable Phenotypic Grouping for Vision-Language Retinal Modeling of Alzheimer's Disease Risk

arXiv:2606.19522v1 Announce Type: new Abstract: The retina offers a noninvasive window into neurodegenerative disease, capturing subtle structural patterns associated with a risk of future cognitive decline. Vision-language alignment frameworks such as REVEAL have shown that pairing retinal fundus images with structured clinical risk narratives improves early prediction of Alzheimer's disease (AD). A key design choice in these approaches is the use of phenotypic grouping, where individuals with similar risk profiles are treated as multi-positive pairs during contrastive learning. However, existing methods operationalize phenotypic similarity as a discrete construct, relying on hard group assignments that impose rigid supervision and decouple group formation from representation learning. We propose a continuous formulation of phenotypic structure within contrastive learning. Rather than assigning samples to fixed clusters, we model inter-subject similarity as a differentiable weighting function derived from intra-modality embedding similarities in both retinal images and risk profiles. These weights define soft multi-positive relationships through a continuous aggregation operator, enabling graded supervision that reflects the spectrum nature of disease risk. We further introduce a soft-target contrastive objective that jointly learns cross-modal alignment and phenotypic structure in an end-to-end manner. Evaluated on UK Biobank retinal imaging data for incident AD prediction, the proposed framework consistently outperforms discrete group-based contrastive learning and standard vision-language baselines. By treating phenotypic similarity as a learnable, continuous signal rather than a fixed grouping rule, our approach provides a principled and robust foundation for population-scale neurodegenerative risk modeling from multi-modal retinal and clinical data.

11.
arXiv (CS.LG) 2026-06-19

Towards Graph-Based Deep Learning for Map Generalization: Insights from Building Footprints Simplification and Aggregation

arXiv:2606.19956v1 Announce Type: new Abstract: Map generalization remains one of the fundamental tasks in cartography, especially for the simplification and aggregation of complex building footprints. This study presents the first exploratory application of graph-based deep learning to both tasks, reformulating simplification as node movement prediction and aggregation as link prediction within a unified graph learning framework. We evaluate representative graph neural network architectures (GCN, GAT, and GraphSAGE) on multi-scale building datasets, showing that GraphSAGE demonstrates relative strengths in link prediction accuracy, while also revealing persistent challenges in precise node movement prediction. Beyond quantitative performance, the results highlight that aggregation poses greater complexity and challenges than simplification, underscoring the difficulty of capturing higher-level spatial relationships in map generalization with current deep learning approaches. Although limitations such as data imbalance and the need for post-processing remain, the study provides valuable insights and methodological directions for advancing automated map generalization with deep learning approaches.

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

Beyond Static Leaderboards: Predictive Validity for the Evaluation of LLM Agents

arXiv:2606.19704v1 Announce Type: new Abstract: Agent benchmarks are growing fast, but no single benchmark touches more than four or five of the dimensions that deployment exposes. This paper aggregates the largest coordinated deep-dive of one MCP-based industrial-agent benchmark to date: fourteen parallel implementation studies covering new asset classes (including a multi-modal visual extension), alternative orchestrations, retrieval strategies, reasoning modes, infrastructure optimizations, and evaluation-methodology probes. Consolidating those studies with seven prior agent benchmarks, we argue that aggregate-score leaderboards systematically underspecify deployed-agent evaluation. Rankings derived from aggregate scores do not transfer to out-of-distribution settings; recent public-to-hidden competition retrospectives provide direct empirical evidence of this rank instability. We propose ranking configurations by predictive validity, the correlation between in-sample and out-of-sample rank, rather than in-sample mean, and report a twelve-tier measurement apparatus that exposes the deployment-relevant dimensions HELM and its agent-era successors collapse. The position is operationalized through three falsifiable out-of-distribution criteria with explicit thresholds; existing evidence partly supports it but is too thin to confirm. We close with a pre-registered pilot design and a field-level vision for what the next generation of agentic benchmarks should report.

13.
bioRxiv (Bioinfo) 2026-06-16

AutoZyme: An Autonomous Agentic Framework to Optimize Bioinformatics Software

Performance bottlenecks in widely used genomics and bioinformatics software present a substantial and growing burden as biological datasets continue to increase in size and number. Relieving these bottlenecks relies largely on expert manual optimization and therefore remains difficult to scale. Here we present AutoZyme, an agentic framework for scientific software optimization. Given a target function, AutoZyme builds benchmarks, identifies bottlenecks, and iteratively tests code changes, retaining only those that improve runtime while preserving output. We evaluated AutoZyme on 45 functions, improving runtime without substantial memory increases in over 95% of cases considered. Across 38 functions from Seurat, Scanpy and related packages in genomics and bioinformatics, AutoZyme reduced runtime by a median of 8.52-fold, with the largest reductions exceeding 676-fold. The optimized functions are distributed through AutoZyme-Library as drop-in replacements for existing analysis pipelines. We also release AutoZyme as a reusable framework for optimizing additional user-specified packages and functions.

14.
arXiv (CS.CV) 2026-06-15

Feature-Space Planes Searcher: A Universal Domain Adaptation Framework for Interpretability and Computational Efficiency

Domain shift, characterized by degraded model performance during transition from labeled source domains to unlabeled target domains, poses a persistent challenge for deploying deep learning systems. Current unsupervised domain adaptation (UDA) methods predominantly rely on fine-tuning feature extractors - an approach limited by inefficiency, reduced interpretability, and poor scalability to modern architectures. Our analysis reveals that models pretrained on large-scale data exhibit domain-invariant geometric patterns in their feature space, characterized by intra-class clustering and inter-class separation, thereby preserving transferable discriminative structures. These findings indicate that domain shifts primarily manifest as boundary misalignment rather than feature degradation. Unlike fine-tuning entire pre-trained models - which risks introducing unpredictable feature distortions - we propose the Feature-space Planes Searcher (FPS): a novel domain adaptation framework that optimizes decision boundaries by leveraging these geometric patterns while keeping the feature encoder frozen. This streamlined approach enables interpretative analysis of adaptation while substantially reducing memory and computational costs through offline feature extraction, permitting full-dataset optimization in a single computation cycle. Evaluations on public benchmarks demonstrate that FPS achieves competitive or superior performance to state-of-the-art methods. FPS scales efficiently with multimodal large models and shows versatility across diverse domains including protein structure prediction, remote sensing classification, and earthquake detection. We anticipate FPS will provide a simple, effective, and generalizable paradigm for transfer learning, particularly in domain adaptation tasks. .

15.
arXiv (CS.CL) 2026-06-18

Dual Dimensionality for Local and Global Attention

Decoder-only Transformers compute attention over the KV cache of preceding tokens. Keys (and Values) are typically represented with the same dimensionality, regardless of its distance from the prediction target. In natural language, however, the next word is most strongly influenced by the immediately preceding tokens. We hypothesize that local and distant tokens impose asymmetric demands on representational capacity: local tokens are more critical for predicting immediate outputs and thus require richer representations, whereas distant tokens primarily serve as long-range memory, for which lower-dimensional representations may suffice. We formalize this idea as Distance-Adaptive Representation (DAR), implemented in a controlled setting that preserves full-dimensional representations within a local context window while assigning reduced-dimensional representations (e.g. 1/4 of the original dimensionality) to tokens beyond that window. Across multiple pretraining scales (70M to 410M parameters), as well as continued supervised fine-tuning on a 1B-scale model, this approach closely matches the performance of full-dimensional baselines. In contrast, uniformly reducing dimensionality across all token positions leads to worse performance. These results challenge the common assumption that key and value dimensionality should be uniform across token positions. Our findings suggest a new direction for designing attention architectures that adaptively allocate representational capacity across sequences, enabling further reductions in KV cache during inference.

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

Can We Stop Malicious AI? KILLBENCH: A Benchmark for External AI Kill Switch Feasibility

arXiv:2511.13725v4 Announce Type: replace-cross Abstract: Malicious AI causing harm to humans is not just a Hollywood fantasy. Indeed, as highly capable models such as Claude Mythos emerge and agent systems like OpenClaw rapidly spread, the question of how to stop an AI that acts maliciously – whether by design or by accident – has become urgent. To address this, we propose Killbench, a benchmark for evaluating the Killswitch: a mechanism that halts a malicious AI's in-progress behavior using only external signals. Targeting web agents – the most widely deployed agent domain – Killbench evaluates a range of Kill Switch methods that halt a maliciously operating agent without any access to its internal parameters or the surrounding malicious AI's system, relying solely on external inputs. The benchmark comprises four malicious AI's agent configurations (including an uncensored LLM Agent), 8 harmful scenarios, and malicious prompts constructed from 10 distinct jailbreak patterns. We further construct four External AI Kill Switch defense methods and evaluate them on Grok-4.3, GPT-5.2, Gemma4, Qwen3.6 and Qwen3.5-uncensored, contributing an empirical instrument toward the feasibility of External AI Kill Switches against malicious AI and to the study of AI corrigibility.

17.
arXiv (CS.LG) 2026-06-18

Do as the Romans Do: Learning Universal Behaviors from Heterogeneous Agents

arXiv:2606.18537v1 Announce Type: new Abstract: Humans often acquire new skills by observing others, since observed behaviors implicitly reveal how to act in an environment. However, observations drawn from a heterogeneous population introduce conflicting behavioral signals, making it difficult to determine which behaviors are worth imitating. We address this challenge with General Reward Inference and Disentanglement (GRID), a social learning method that extracts universally useful behaviors from a heterogeneous population of demonstrators pursuing different goals. GRID decomposes per-agent reward functions into a general reward, capturing behaviors shared across all agents, and specific rewards, capturing individual preferences and objectives. Training exclusively on the general reward provides a new paradigm of generalist pretraining. It yields a generalist agent that internalizes universal environmental competencies, such as safety and basic task proficiency, without the mode-averaging bias that afflicts standard learning from demonstration techniques. This generalist serves as a superior prior for fine-tuning to downstream tasks, including preferences unseen during training. Experiments across a synthetic basis function decomposition, multi-agent Craftax, and a continuous autonomous driving simulator (Highway-Env) confirm that GRID successfully disentangles reward structure in a semantically meaningful way, outperforms standard learning from demonstration baselines, and enables more efficient and stable specialization.

18.
arXiv (CS.CV) 2026-06-16

MamBOA: State-Space Architecture for Video Recognition

Fine-grained action recognition demands temporal reasoning that general-purpose architectures address through different cost-accuracy tradeoffs: 3D dense operators couple computation to the input volume, while difference-based methods approximate motion through rigid, hand-crafted subtraction of uncontextualized features - each reflecting a deliberate design choice with corresponding limitations in expressiveness or flexibility. We present MamBOA, a backbone-agnostic temporal framework built upon a novel interleaved scan structure that recasts the selective state-space recurrence (S6) as a native motion synthesizer. By interleaving consecutive feature representations extracted from a pretrained backbone into a single alternating sequence, the proposed scan structurally drives the recurrence to encode both temporal observations of each position within a shared hidden state, separated by only a single decay step - rendering the inter-frame transition an intrinsic component of the state dynamics rather than an externally computed quantity. A cascade of dedicated alignment and decoding operations then distills this joint encoding into an explicit motion representation, which a dual-path pooling mechanism adaptively aggregates by balancing attention-driven selection with uniform temporal coverage. The framework interfaces seamlessly with CNN, Transformer, and Mamba backbone families, adding only ~2.1 GFLOPs per feature pair. On Diving48, MamBOA achieves 85.02% Top-1 accuracy with an image-pretrained backbone and 86.24% with a video-pretrained backbone processing the entire video in a single forward pass - demonstrating that structurally induced state-space dynamics constitute a principled and general foundation for motion modeling.

19.
arXiv (CS.LG) 2026-06-11

On Regret Bounds of Thompson Sampling for Bayesian Optimization

arXiv:2603.09276v2 Announce Type: replace-cross Abstract: We study a widely used Bayesian optimization method, Gaussian process Thompson sampling (GP-TS), under the assumption that the objective function is a sample path from a GP. Compared with the GP upper confidence bound (GP-UCB) with established high-probability and expected regret bounds, most analyses of GP-TS have been limited to expected regret. Moreover, whether the recent analyses of GP-UCB for the lenient regret and the improved cumulative regret upper bound can be applied to GP-TS remains unclear. To fill these gaps, this paper shows several regret bounds: (i) a regret lower bound for GP-TS, which implies that GP-TS suffers from a polynomial dependence on $1/\delta$ with probability $\delta$, (ii) an upper bound of the second moment of cumulative regret, which directly suggests an improved regret upper bound on $\delta$, (iii) expected lenient regret upper bounds, and (iv) an improved cumulative regret upper bound on the time horizon $T$. Along the way, we provide several useful lemmas, including a relaxation of the necessary condition from recent analysis to obtain improved regret upper bounds on $T$.

20.
arXiv (CS.LG) 2026-06-19

A graph neural network surrogate model for mesh-based crashworthiness prediction of vehicle panel components

arXiv:2503.17386v2 Announce Type: replace-cross Abstract: Crashworthiness is a key performance measure in the design of safety-critical vehicle panel components such as B-pillars. Finite element (FE) simulations are widely used to evaluate crash responses but remain computationally expensive for large-scale, nonlinear impact scenarios, particularly when integrated into iterative design and optimisation processes. Although machine learning-based surrogate models have been developed for rapid crashworthiness analysis, they exhibit limitations in detailed representation of complex 3-dimensional components. Graph Neural Networks (GNNs) have emerged as a promising solution for processing data with complex structures. However, existing GNN models often lack sufficient accuracy and computational efficiency to meet industrial demands. This paper proposes Recurrent Graph U-Net (ReGUNet), a graph-based surrogate model for crashworthiness analysis of vehicle panel components. By representing FE meshes in graph form, the model naturally accommodates complex irregular structural geometries. Its hierarchical architecture improves computational efficiency and accuracy, while the introduction of recurrence enhances stability of temporal predictions over multiple time steps. A side-impact case study of hot-stamped steel B-pillars with varying geometries is used to generate training dataset. The trained model demonstrates high accuracy in predicting the dynamic deformation behaviour and crashworthiness indicators of previously unseen component designs. ReGUNet achieves over a 52% reduction in the average deformation prediction error relative to baseline methods, together with markedly improved computational efficiency. ReGUNet provides rapid and reliable crashworthiness assessments, which in turn accelerates the design cycle of vehicle panel components.

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

AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces

arXiv:2606.19152v1 Announce Type: cross Abstract: Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses. We propose AdsMind (Adsorption configuration discovery with Machine intelligence and relaxation feedback), a closed-loop multi-agent framework that enables autonomous error correction through MLFF relaxation feedback. Across four LLM backends, AdsMind achieves consistently high search reliability, with success rates of 100% and 98.8% on the benchmarks AA20 and OCD-GMAE62. Relative to its single-pass (1-Shot) ablation it reduces cross-backend energy dispersion, and it uses only 4.11 and 4.67 MLFF relaxations per case, respectively – an approximately 14-fold reduction over heuristic enumeration baselines. Density functional theory (DFT) validation using VASP/PBE on six representative AA20 systems shows that the reported open-loop Adsorb-Agent outputs exhibit qualitative adsorption-energy sign errors for molecular adsorbates, whereas AdsMind preserves the correct sign in all tested cases with closer quantitative agreement. AdsMind thus delivers reliability, self-reflection, and interpretability simultaneously, supporting more DFT-informed autonomous chemistry workflows.

22.
arXiv (CS.LG) 2026-06-15

Dynamic Free-Rider Detection in Federated Learning via Simulated Attack Patterns

arXiv:2604.04611v2 Announce Type: replace Abstract: Federated learning (FL) enables multiple clients to collaboratively train a global model by aggregating local updates without sharing private data. However, FL often faces the challenge of free-riders, clients who submit fake model parameters without performing actual training to obtain the global model without contributing. Chen et al. proposed a free-rider detection method based on the weight evolving frequency (WEF) of model parameters. This detection approach is a leading candidate for practical free-rider detection methods, as it requires neither a proxy dataset nor pre-training. Nevertheless, it struggles to detect ``dynamic'' free-riders who behave honestly in early rounds and later switch to free-riding, particularly under global-model-mimicking attacks such as the delta weight attack and our newly proposed adaptive WEF-camouflage attack. In this paper, we propose a novel detection method S2-WEF that simulates the WEF patterns of potential global-model-based attacks on the server side using previously broadcasted global models, and identifies clients whose submitted WEF patterns resemble the simulated ones. To handle a variety of free-rider attack strategies, S2-WEF further combines this simulation-based similarity score with a deviation score computed from mutual comparisons among submitted WEFs, and separates benign and free-rider clients by two-dimensional clustering and per-score classification. This method enables dynamic detection of clients that transition into free-riders during training without proxy datasets or pre-training. We conduct extensive experiments across three datasets and five attack types, demonstrating that S2-WEF achieves higher robustness than existing approaches.

23.
arXiv (CS.LG) 2026-06-16

Maximum Entropy Inverse Reinforcement Learning for Mean-Field Games with Average Reward

arXiv:2606.16759v1 Announce Type: new Abstract: We study inverse reinforcement learning for discrete-time, infinite-horizon mean-field games (MFGs) under an average-reward criterion. Expert demonstrations are assumed to arise from a stationary mean-field equilibrium under an unknown reward, and the goal is to recover a policy explaining the observed behaviour via the maximum causal entropy principle. We formulate the inverse problem by enforcing consistency with the expert mean-field term and long-run feature expectations, treating two reward classes within a unified occupation-measure framework. For finite-dimensional linear rewards, we give a convex dual reformulation with an explicit log-partition objective, and prove smoothness and curvature properties justifying constant-step-size gradient descent. For infinite-dimensional RKHS rewards, we develop a Lagrangian relaxation whose inner-maximising policy is characterised by a soft Bellman equation. The main obstacle is the absence of a discount-factor contraction. We resolve this by introducing a minorisation-based sub-stochastic kernel that yields a strict contraction of the soft Bellman operator. We establish Fréchet differentiability and Lipschitz smoothness of the log-likelihood score, leading to a gradient ascent algorithm with convergence guarantees. Two numerical examples, a malware-spread MFG and an RKHS-based consumer-choice model, show that the recovered policies closely match expert behaviour.

24.
PLOS Computational Biology 2026-06-15

WormSORT: A detection-based multiple object tracking model for individual silkworms in breeding environments

作者:

by Hongkang Shi, Linbo Li, Shiping Zhu, Haibo He, Minghui Zhu, Jianfei Zhang Variety breeding has long been a cornerstone of high-quality agriculture, and recent advances in artificial intelligence have opened new avenues for accelerating biological breeding. In this study, we applied multiple object tracking (MOT) technology to silkworm breeding to achieve efficient, non-invasive, and dynamic individual monitoring. Unlike pedestrian or vehicle tracking, silkworms pose unique challenges for MOT due to their small size, dense distribution, and high inter-individual similarity, which complicate accurate tracking and behavioral analysis. To address these issues, we propose WormSORT, an enhanced tracking method based on a tracking-by-detection framework with an optimized data association strategy. A pre-trained detection model identifies silkworms in each frame, and deep feature vectors are extracted using a re-identification network. Identity association is first performed using Intersection over Union (IoU) matching, followed by deep feature similarity for unmatched cases, improving both tracking accuracy and reliability. To further enhance tracking stability, we introduce a candidate input padding mechanism, including IoU padding and feature padding, ensuring that high-confidence unmatched trajectories and detections remain involved in the matching process. To validate the proposed tracking strategy, we constructed two multiple silkworm tracking (MST) datasets: MST-50, containing approximately 50 individuals over 1000 frames, and MST-100, containing approximately 100 individuals over 1200 frames. Experimental results demonstrate that WormSORT outperforms existing methods, including DeepSORT, StrongSORT, OCSORT, ByteTrack, and BotSORT, achieving superior tracking performance. This study provides a valuable reference for silkworm tracking and behavioral analysis, contributing to the advancement of high-quality silkworm rearing and management.

25.
bioRxiv (Bioinfo) 2026-06-21

GENATATORs: ab initio Gene Annotation With DNA Language Models

Inference of gene structure and location from genome sequences - known as de novo gene annotation - is a fundamental task in biological research. However, sequence grammar encoding gene structure is complex and poorly understood, often requiring costly transcriptomic data for accurate gene annotation. In this work, we benchmark current solutions and develop new methods of gene annotation. We show that pretrained DNA language model (DNA LM) embeddings do not capture the features necessary for precise gene segmentation, and that task-specific fine-tuning remains essential. We comprehensively evaluate the impact of model architecture, training strategy, receptive field size, dataset composition, and data augmentations on gene segmentation performance. We revisit standard evaluation protocols, showing that commonly used per-token and per-sequence metrics fail to capture the challenges of real-world gene annotation. We introduce and theoretically justify new biologically grounded metrics, along with benchmarking datasets that better capture annotation quality. We show that fine-tuned DNA LMs outperform existing annotation tools, generalizing across species separated by hundreds of millions of years from those seen during training, and providing segmentation of previously intractable non-coding transcripts and untranslated regions of protein-coding genes. Our results thus provide a foundation for new biological applications centered on accurate gene annotation.