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01.
arXiv (CS.CL) 2026-06-16

Spokes: Optimizing for Diverse Pretraining Data Selection

Diversity plays a critical role in data selection, improving performance under fixed data budgets by reducing redundancy and repetition. However, optimizing for diversity is inherently challenging, as it is a set-level property that depends on interactions between data points rather than individual examples. As a result, existing approaches typically rely on proxies or approximations, which often fail to ensure sufficiently diverse subsets. In this work, we directly optimize diversity by introducing a probabilistic diversification framework based on the G-Vendi score, optimized via exponentiated gradient descent. Our method produces subsets that are substantially more diverse than those obtained via random sampling, achieving a +489 increase in G-Vendi score on a 500k-sample subset. We evaluate our approach on FineWeb and DCLM, where it consistently outperforms existing methods. Notably, SPOKES (diversity-only) improves average downstream performance by +0.4 and +0.5 points over random sampling on DCLM and FineWeb, respectively. More importantly, jointly optimizing for both quality and diversity yields the strongest results: SPOKES achieves gains of +1.5 and +1.4 points on DCLM and FineWeb, outperforming all baselines, including semantic deduplication and quality filtering.

02.
medRxiv (Medicine) 2026-06-15

Excitation-Inhibition Balance in Schizophrenia Spectrum Disorders: EEG Criticality Reflects Frontal Metabolites and a Potential Compensatory Mechanism

Background The excitation-inhibition (E-I) balance is essential for normal brain functioning, while deviations from this balance have been implicated in several psychiatric disorders. However, the extent to which electroencephalography (EEG) and proton magnetic resonance spectroscopy (1H-MRS) E-I markers are altered in schizophrenia spectrum disorders (SSD), how they converge across modalities, and how they relate to cognitive performance and clinical symptoms remain insufficiently characterized. Methods We recruited 111 healthy controls (HC) and 113 individuals with SSD. All participants underwent resting-state EEG and 1H-MRS. Metabolites were measured either in the anterior cingulate cortex (ACC; NSSD = 63, NHC = 58) or in the left dorsolateral prefrontal cortex (lDLPFC; NSSD = 50, NHC = 53), from which gamma-aminobutyric acid (GABA), glutamate + glutamine (Glx), and the Glx/GABA ratio were extracted. Extracted EEG E-I markers included oscillatory activity, aperiodic activity, functional E-I, microstates, multiscale entropy, and neuronal avalanche criticality. Results MRS results showed no group differences in GABA, Glx, or the Glx/GABA ratio. In contrast, most EEG-derived E-I markers indicated increased cortical inhibition in SSD, including steeper aperiodic exponents, prolonged microstate durations, and greater prevalence of subcritical states. However, functional E-I showed a divergent pattern, suggesting balanced dynamics in SSD and relatively inhibition-weighted dynamics in HC. Across groups, higher ACC and lDLPFC GABA predicted a lower kappa index, whereas a higher lDLPFC Glx/GABA ratio was associated with a higher kappa index. In SSD, reduced avalanche criticality was associated with better cognition and less severe symptoms. Conclusion Several EEG-derived E-I proxies, but not MRS measures, indicate an increased cortical inhibition in SSD. Criticality indices best capture frontal neurochemical metabolites and improvements in clinical symptoms, potentially reflecting inhibitory compensation mechanisms in SSD.

03.
arXiv (quant-ph) 2026-06-16

TENSO: Software Package for Numerically Exact Open Quantum Dynamics Based on Efficient Tree Tensor Network Decomposition of the Hierarchical Equations of Motion

arXiv:2603.17711v2 Announce Type: replace-cross Abstract: TENSO is a versatile and powerful open-source software package for numerically exact simulations of the dynamics of quantum systems immersed in structured thermal environments. It is based on a tree tensor network decomposition of the hierarchical equations of motion (HEOM) that efficiently curbs its curse of dimensionality with bath complexity. As such, TENSO enables exact non-Markovian open quantum dynamics simulations even with complex environments typical of chemistry and quantum information science. TENSO allows for time-dependent drive in the system, and for non-commuting fluctuations. More generally, TENSO efficiently propagates the dynamics for any method with a generator of the dynamics that can be expressed in a sum-of-products form, including the HEOM and multi-layer multiconfigurational time-dependent Hartree methods. TENSO enables simulations using tensor trees and trains of arbitrary order, and implements three propagation strategies for the coupled master equations; two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive rank method with a variable memory footprint controlled by the target level of computational error. In contrast to the accompanying theory and algorithmic paper [J. Chem. Phys. 163, 104109 (2025)] the focus here is on the practical usage and applications of TENSO with underlying theoretical concepts introduced only as needed.

05.
arXiv (CS.AI) 2026-06-12

How AI Agents Reshape Knowledge Work: Autonomy, Efficiency, and Scope

arXiv:2606.07489v2 Announce Type: replace Abstract: Frontier AI systems are bridging the gap between intelligence and utility by shifting from conversational assistants to autonomous agents that execute tasks end to end. Using production data from Perplexity's Search and Computer products, we study this transition by examining how AI agents accelerate and reshape knowledge work. Three key empirical findings emerge. First, using sessions with near-identical initial query pairs as natural experiments for the same underlying task attempted with both products, Computer performs 26 minutes of autonomous work per user session, versus 33 seconds for Search. Computer automates task decomposition and execution that Search users might otherwise manually orchestrate and implement. As a result, Computer shifts follow-up query distribution toward higher-order work such as verification and extension. Autonomy also increases execution quality, with per-query dissatisfaction rates 55% lower on Computer than on Search. Second, due to its autonomy advantage, Computer reduces completion time from 269 to 36 minutes on matched tasks, lowering estimated time and cost by 87% and 94%, respectively, compared to humans equipped with Search alone. Third, Computer changes the scope of work that users attempt: Computer queries more often cross occupational boundaries, require higher-order cognition, draw on broader expertise, take the form of composite tasks that bundle interdependent subtasks into a single query, and unlock work activities that are essentially absent from Search usage among the same users. Together, the evidence indicates that AI agents accelerate workflows, enhance output quality, reduce costs, and expand the breadth and depth of automated work.

06.
medRxiv (Medicine) 2026-06-15

Differential DNA Methylation and Delirium After Anesthesia and Surgery

Background: DNA methylation is an epigenetic modification that regulates gene expression in response to environmental exposures. We measured differential DNA methylation levels in blood before after general anesthesia and surgery in participants with and without postoperative delirium (POD) and postoperative neurocognitive disorder (PNCD). Methods: Blood sampling, delirium assessment and cognitive testing were prospectively performed at baseline before non-cardiac, non-neurologic surgery, and at 24 hours (24h) and 6 weeks (6wk) thereafter in 94 participants comprising 13 with POD and 81 without POD, and 40 with PNCD and 54 without PNCD 6wk after surgery who were matched for age and sex in the INTUIT and MADCO cohorts. DNA methylation was assessed using the Illumina Infinium MethylationEPIC Beadchip. Results: 132 differentially methylated positions (DMPs) annotated to 198 differentially methylated genes (DMGs) were identified in 94 participants 24h after surgery compared to baseline with a local false discovery rate (LFDR)

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

Decoupling Inference from State Updates in Low-Latency Feature Engines via Probabilistic Thinning

arXiv:2606.16981v1 Announce Type: cross Abstract: Streaming data systems increasingly underpin Machine Learning workflows that maintain large numbers of continuously updated aggregations. In production settings, each incoming event typically triggers read-modify-write operations to persistent storage, making high-frequency state updates a dominant source of latency, contention, and operational cost. In this work, we decouple inference from state persistence in streaming Machine Learning pipelines via probabilistic thinning: every event is scored, but durable state updates are selectively triggered by informative events. Unlike approaches that shed input or state, we show that persistence-path control is achievable without a high-frequency in-memory control plane or cross-worker coordination, relying exclusively on approximate statistics retrieved from disk-backed key-value stores. We model the resulting stochastic processes, derive bounds on filtering rates, and prove that common time-based aggregations remain unbiased under variance-aware formulations, preventing systemic error accumulation. We evaluate the approach in a controlled setting that isolates per-event costs, demonstrating substantial reductions in storage Input/Output and serialization overhead. Across experiments, up to 90% of events are excluded from the persistence path while preserving and in some cases improving downstream utility.

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

Track2View: 4D-Consistent Camera-Controlled Video Generation via Paired 3D Point Tracks

Re-rendering an existing video from a novel camera viewpoint requires the output to follow the prescribed camera trajectory while preserving the appearance and dynamics of the original scene across every frame. Existing methods rely on per-frame pose embeddings, noisy point-cloud renderings, or implicit learned correspondences, none of which provides an explicit, temporally continuous link between source and target pixels. We propose Track2View, which conditions a video diffusion transformer on paired 3D point tracks: sparse trajectories of scene points projected into both the source and target camera views. These tracks provide explicit spatiotemporal correspondences that are temporally continuous by construction, encoding what content should appear where and when. At the core of Track2View is a dual-view track conditioner that transfers visual context from source to target view through parameter-free geometric operations and learned temporal aggregation, ensuring generalization to arbitrary camera trajectories without memorizing specific motions. We further introduce a data curation pipeline that extracts one-to-one track correspondences by running a 3D point tracker on temporally concatenated multi-camera view pairs. On a 400-video benchmark spanning static and dynamic scenes, Track2View achieves state-of-the-art results across visual quality, view synchronization, and camera accuracy, reducing rotation error by 30-65% and translation error by 61-72% relative to leading baselines. Project page is available at this https URL: https://qjizhi.github.io/track2view

09.
medRxiv (Medicine) 2026-06-15

Population-scale genomics reveals divergent pathogenicity of variant classes across paralogous collagen IV genes

Monoallelic pathogenic or likely pathogenic variants in COL4A3 and COL4A4 occur in approximately 1 in 106 individuals, yet whether these paralogous genes confer equivalent pathogenicity for the same variant classes has not been tested at population scale. Using whole-genome sequencing data from the UK Biobank (UKB; n = 500,000), with replication in the All of Us Research Program (n = 414,000), we performed per-variant association testing, gene-based collapsing analyses and phenome-wide association studies (PheWAS) across haematuria, proteinuria and chronic kidney disease. We identified 64 COL4A3 and 92 COL4A4 rare variants significantly associated with haematuria or proteinuria, generating a quantitative allelic series for clinical variant interpretation. Glycine substitutions within collagenous domains conferred similar risks in both genes. In contrast, truncating and non-collagenous domain (NC1) missense variants were strongly associated with haematuria and proteinuria in COL4A4 carriers but showed substantially attenuated or absent associations in COL4A3 carriers despite comparable carrier frequencies and predicted pathogenicity scores. These findings were independently replicated in All of Us. Genome-wide association analysis identified the COL4A3/COL4A4 locus as the dominant genetic determinant of haematuria, with the signal attributable to the aggregate effects of rare coding variants and no evidence of independent common variant or trans-acting modifier effects. These findings demonstrate substantial gene-specific differences in tolerance to truncating and NC1 variants between COL4A3 and COL4A4, challenging assumptions of equivalent pathogenicity across paralogous collagen IV genes. Gene identity and not variant class alone, should inform risk stratification, variant interpretation and genetic counselling in individuals carrying collagen IV risk genotypes.

10.
arXiv (CS.CV) 2026-06-16

Closed-Loop Triplet Synergistic Generation for Long-Form Video

Multi-shot long-form video generation remains challenging due to identity drift and compounding inconsistencies across shots. While storyboard-driven pipelines improve controllability, they are often executed in a feed-forward manner, with limited mechanisms to incorporate generated visual evidence back into subsequent conditioning. We propose CoTriSyGen, an agentic framework that formulates multi-shot long video generation as a closed-loop visual-text-memory synergy process, where planned intent, persistent memory, and generated visuals are jointly leveraged for iterative correction and long-range coherence. A vision-language-model-based analyzer reasons over this triplet and produces updates to both prompts and memory along two pathways: (i) intra-shot refinement, which triggers targeted regeneration when semantic or compositional violations are detected and refines image-to-video prompt for coherent motions; and (ii) inter-shot refinement, which rewrites subsequent-shot prompts to propagate newly manifested entities or attributes and improve prompt quality (e.g., compositional grounding and cinematic fluency) based on generated evidence. The loop is grounded in an entity-centric memory modeled as a mutable visual state that evolves as the story progresses, which is continuously updated by both the generator and the analyzer by adding new and evolved entities to reflect appearance changes, accumulated multi-view evidence, and multi-entity compositions. Experiments on our curated StoryBench benchmark demonstrate substantial improvements in cross-shot consistency, prompt adherence, and cinematic continuity over representative methods.

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

LooseControlVideo: Directorial Video Control using Spatial Blocking

Precise 3D spatial orchestration in text-to-video generation remains a significant challenge, particularly for multi-object scenes where semantic layout and temporal dynamics are often entangled. While existing depth-conditioned models achieve good structural fidelity, they necessitate dense, frame-accurate guidance that is labor-intensive to author for dynamic events involving deformable objects. We present LooseControlVideo, a framework that enables intuitive and expressive control by using sparse, oriented 3D boxes as a "blocking" proxy. This allows users to author high-level layout and trajectory while leveraging a video generative model to generate realistic occlusions, dynamics and interactions. We achieve this by fine-tuning a Wan 2.2 backbone on a video dataset annotated with DNOCS, a novel encoding for 3D size, orientation and depth-ordered occlusions. Furthermore, our method allows for localized refinement, such as adjusting a jump trajectory or adding an interaction, with minimal disruption to the global scene context. Extensive evaluations on the nuScenes, HO-3D, and BEHAVE benchmarks demonstrate that LooseControlVideo significantly outperforms existing 2D-box and flow-based baselines. Our findings indicate a 1.2x to 3x improvement in Trajectory Error; 2x improvement in Rigid Motion Consistency; and a 1.5x to 2x increase in Occlusion Accuracy over current state-of-the-art layout-conditioned models, demonstrating that oriented 3D primitives provide good geometric prior for complex, multi-agent video authoring.

12.
arXiv (CS.LG) 2026-06-16

GRASP: Gradient-Aligned Sequential Parameter Transfer for Memory-Efficient Multi-Source Learning

arXiv:2606.14900v1 Announce Type: new Abstract: Multi-source transfer learning faces a fundamental scalability bottleneck: existing approaches require either loading all K source models into memory simultaneously during parameter fusion, requiring O(K) memory, or deploying all models at inference time, making production deployment infeasible. We propose GRASP (Gradient-Aligned Sequential Parameter Transfer), which achieves superior knowledge integration while maintaining O(1) memory consumption through three key innovations: (1) sequential processing that merges one source at a time into an evolving target model, (2) parameter-wise gradient alignment that selectively transfers only parameters whose optimization directions align with the target domain, avoiding negative transfer, and (3) iterative fine-tuning that adapts transferred knowledge before integrating the next source. Extensive experiments across three continual learning benchmarks (Yearbook, CLEAR-10, CLEAR-100) spanning 10 to 108-year temporal distribution shifts and four architectures (1.3M to 25.6M parameters) demonstrate that GRASP achieves 93.5% mean accuracy over all datasets and architectures compared to ensemble method's 71.7% accuracy while requiring only constant memory versus K models for standard multi-source fusion. Critically, GRASP's sequential previously merged models and scales to arbitrarily many sources without memory growth, making it uniquely suitable for resource-constrained deployment and continually evolving source domains.

13.
arXiv (quant-ph) 2026-06-15

Sensitivity of polaron-molecule observables to MDR/GUP-like ultraviolet deformations at low energies via quantum computing

arXiv:2606.14479v1 Announce Type: new Abstract: We show that impurity many-body observables can display enhanced sensitivity to ultraviolet deformations of generalized-uncertainty-principle and modified-dispersion-relation type at accessible energy scales. Using a deformed polaron-molecule Hamiltonian constructed to preserve the infrared sector, we quantify the impact of such deformations on spectral and Ramsey observables and implement the corresponding dynamics in a controlled quantum computing setting. We identify regimes near the polaron-molecule crossover where small ultraviolet deformations are strongly amplified, leading to experimentally resolvable changes in quasiparticle properties and spectral response. Our results establish a concrete sensitivity-based route to low-energy quantum-gravity phenomenology in a well-defined many-body platform and delimit the validity of the effective description. Furthermore, we report experimental validation on the QRed superconducting quantum processor (BSC-CNS).

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

Tying the Loop – Tied Expert Layers in Mixture-of-Experts Language Models

作者:

Mixture-of-Experts (MoE) architectures efficiently scale Large Language Models (LLMs) by activating only a small fraction of their experts per token, yet the full parameter count - dominated by the expert parameters - must be held in training and inference memory. To address this, we introduce Expert Tying, an architectural modification that shares expert parameters across consecutive transformer layers while preserving independent, layer-wise routing and attention. We evaluate this approach across common, state-of-the-art architectures, including OLMoE, Qwen3, and DeepSeek-style MoEs. Our pretraining experiments demonstrate that tying experts can reduce memory footprint by almost 2x at virtually no degradation in perplexity or downstream quality. By exploiting the parameter redundancy inherent in MoE pathways, our method provides a highly favorable compute-to-memory trade-off, advancing efficient training and scaling of next-generation LLMs.

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

Shuttling Compiler for Trapped-Ion Quantum Computers Based on Large Language Models

arXiv:2512.18021v3 Announce Type: replace-cross Abstract: We present the first shuttling compiler based on large language models (LLMs) for trapped-ion quantum computers, where qubits are shuttled between segments for gate execution and qubit storage. We fine-tune pre-trained LLMs on examples from linear and branched one-dimensional shuttling architectures. Thus, we obtain a layout-independent compilation strategy that learns the required shuttling operations directly from data. Using benchmark circuits with up to 16 qubits, such fine-tuned LLMs can now generate valid schedules for shuttling architectures. Notably, we also obtain a valid schedule for a previously unseen four-way junction layout. This demonstrates that trained LLMs can generalize to layouts not encountered during training. For various architectures, LLM-based schedules improve upon state-of-the-art baseline compiler results, reducing the shuttling effort by up to 15%.

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

BCL: Bayesian In-Context Learning Framework for Information Extraction

Existing information extraction (IE) tasks increasingly adopt in-context learning (ICL) with large language models. However, current approaches either show inconsistent performance across model scales or lack systematic optimization and generalizability. Building on this, we propose BCL (Bayesian In-Context Learning Framework for Information Extraction), the first optimization framework that uses particle filtering with Bayesian updates to systematically refine label representations across IE tasks. Through four steps initialization, observation, weight update, and resampling, BCL generalizes to both sequence labeling and relation classification paradigms. Extensive experiments demonstrate substantial and consistent improvements over existing approaches.

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

A biological vision inspired framework for machine perception of abutting grating illusory contours

Higher levels of machine intelligence demand alignment with human perception and cognition. Deep neural networks (DNN) dominated machine intelligence have demonstrated exceptional performance across various real-world tasks. Nevertheless, recent evidence suggests that DNNs fail to perceive illusory contours like the abutting grating, a discrepancy that misaligns with human perception patterns. Departing from previous works, we propose a novel deep network called illusory contour perception network (ICPNet) inspired by the circuits of the visual cortex. In ICPNet, a multi-scale feature projection (MFP) module is designed to extract multi-scale representations. To boost the interaction between feedforward and feedback features, a feature interaction attention module (FIAM) is introduced. Moreover, drawing inspiration from the shape bias observed in human perception, an edge detection task conducted via the edge fusion module (EFM) injects shape constraints that guide the network to concentrate on the foreground. We assess our method on the existing AG-MNIST test set and the AG-Fashion-MNIST test sets constructed by this work. Comprehensive experimental results reveal that ICPNet is significantly more sensitive to abutting grating illusory contours than state-of-the-art models, with notable improvements in top-1 accuracy across various subsets. This work is expected to make a step towards human-level intelligence for DNN-based models.

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

Last But Not Least: Boundary Attention CalibratiON for Multimodal KV Cache Compression

Multimodal Large Language Models (MLLMs) achieve strong vision-language reasoning, but long visual contexts enlarge the KV cache and increase decoding latency. Existing compression methods rely on observation window attention for stable token-importance estimation, yet this aggregation can dilute sparse visual evidence and discard answer-critical tokens under aggressive compression. Therefore, we identify last-query attention as a complementary source for recovering such evidence, but its answer-irrelevant signals can mislead retention. We propose BACON, a plug-and-play method that calibrates observation window attention with last-query evidence and suppresses isolated noise via intra-layer coherence and inter-layer persistence. Across diverse benchmarks, models, budgets, and compression methods, BACON improves multimodal KV compression by 7.5% on average under the most aggressive budget, with gains up to 30.9%.

19.
arXiv (CS.AI) 2026-06-15

Robustness without Wrinkles: Parallel Simulation and Robust MPC for Certified Deformable Manipulation

arXiv:2606.14188v1 Announce Type: cross Abstract: We present CORD-SLS, a real-time control method for safe deformable object manipulation, with a focus on ropes and cloth. At its core is a GPU-parallel differentiable simulator with contact smoothing which enables efficient gradient-based planning through intermittent contact. To robustly satisfy constraints under model and sensing uncertainty, we develop a real-time, GPU-parallel output-feedback robust model predictive control (MPC) algorithm that plans with this simulator. We further show that the simulator accelerates model-based RL for training neural manipulation policies. To improve real-world robustness, we use conformal prediction to calibrate visual-feedback and perception-error bounds for MPC, producing reachable tubes that enable high-probability safe control. We evaluate CORD-SLS on high-dimensional, contact-rich rope and cloth manipulation tasks in simulation and hardware, including obstacle avoidance, routing, folding, and smoothing. Across settings, CORD-SLS achieves millisecond-speed planning, exceeding baselines in safety, speed, and task success.

20.
arXiv (quant-ph) 2026-06-16

Noise-Adaptive Predictive Dynamical Decoupling

arXiv:2606.15769v1 Announce Type: new Abstract: Protecting quantum coherence against realistic environmental noise remains one of the fundamental obstacles to scalable quantum technologies. We develop a noise-adaptive dynamical decoupling framework that combines analytical open-quantum-system modeling with machine-learning-based forecasting for a qubit interacting with random telegraph noise. Unlike conventional dynamical decoupling protocols based on fixed pulse schedules, the proposed approach continuously forecasts short-time coherence evolution and adaptively applies control pulses according to the instantaneous noise dynamics. We investigate stationary and non-stationary environments spanning both Markovian and non-Markovian regimes. Numerical simulations demonstrate that the machine-learning-assisted adaptive control strategy substantially outperforms conventional periodic dynamical decoupling while using a comparable number of control pulses. The improvement becomes particularly pronounced in non-Markovian and non-stationary regimes, where memory effects, coherence revivals, and temporally evolving noise strongly limit the effectiveness of static pulse protocols. These results establish predictive machine-learning-assisted dynamical decoupling as a promising and scalable framework for adaptive quantum control in realistic noisy quantum devices.

21.
medRxiv (Medicine) 2026-06-16

Exercise Training Improves Skeletal Muscle Insulin Sensitivity and Reprograms the Adipose Transcriptome in Heavier Monozygotic Twins

Exercise training improves skeletal muscle insulin sensitivity, yet its effects on white adipose tissue remain incompletely understood. We investigated how adiposity and exercise training influence insulin-stimulated glucose uptake in skeletal muscle and abdominal subcutaneous adipose tissue (ASAT), alongside adaptations in gene expression and DNA-methylation. Ten monozygotic twin pairs discordant for BMI underwent [18F]FDG-PET/CT imaging of skeletal muscle (vastus lateralis, VL) and ASAT during a euglycemic-hyperinsulinaemic clamp before and after six months of exercise training. VL and ASAT biopsies were analyzed using mRNA-sequencing and reduced representation bisulfite sequencing. Exercise training improved whole-body and VL insulin sensitivity in leaner and heavier co-twins (p

22.
arXiv (CS.CL) 2026-06-12

MDForge: Agentic Molecular Dynamics Pipeline Design under Sparse Simulator Feedback

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent's behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host-guest binding free-energy benchmarks, MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder. Our data and code are available at https://github.com/Zehong-Wang/MDForge.

23.
arXiv (math.PR) 2026-06-16

Super-Arrhenius relaxation of the triangular plaquette model in any dimension

arXiv:2606.16259v1 Announce Type: new Abstract: Consider the following plaquette model from statistical physics: a lamp lies at every vertex of the triangular lattice and a switch lies at every even vertex of the (bipartite) dual hexagonal lattice. Each switch toggles the three lamps on its face. The energy of a configuration is the number of ON lamps. For the Glauber dynamics associated with the Gibbs measure defined by this Hamiltonian at any inverse temperature $\beta>0$, we show that, in any dimension $d\ge 2$, the infinite volume relaxation time satisfies \[e^{\beta^2/C}/C \le T_{\mathrm{rel}}\le Ce^{e^{C\beta}}\] for some $C>0$. Our result entails that the Gibbs measure is unique. The $e^{\beta^2}$ scaling was conjectured by Newman and Moore in 1999 and matches the behaviour of supercritical rooted kinetically constrained models such as the East model, thus recovering fragile glass phenomenology in the absence of kinetic constraints. More precisely, we show that, on a torus of side length $2^k$, when $\beta\to\infty$ and $k/\beta\to0$, we have $T_{\mathrm{rel}}=e^{2\beta k(1+o(1))}$. Quite surprisingly, however, we also prove that, on non-periodic finite domains of size $n\le e^{\beta/C}$ for large $C>0$, we have the much larger asymptotics $\ln T_{\mathrm{rel}}=\beta n^{\Theta(1)}$. The main ingredients of the proofs are new results in extremal and enumerative combinatorics and rely on renormalisation ideas for the dynamics and its groundstates also known as the Ledrappier subshift. We note consequences of our results to geometric group theory (more precisely to the complexity of the word problem for the Baumslag finitely presented group) and to ergodic theory.

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

When Probing Accuracy Saturates, Fragility Resolves: A Complementary Metric for LLM Pre-Training Analysis

Standard linear probing declares a property "encoded" when a classifier on hidden states achieves high accuracy. The protocol works well on a snapshot but breaks across pre-training: probe accuracy saturates within the first few thousand steps, leaving most of training invisible to the instrument. We introduce fragility, a complementary per-layer metric defined as the activation-noise level at which probe accuracy collapses. Fragility is sensitive to both the margin of separability and the redundancy of representation, both of which keep evolving long after accuracy plateaus. Applied to open-checkpoint language models, fragility recovers structure that accuracy alone cannot see. Moralized representations emerge along a lexical $\to$ compositional gradient: lexical moral detection first, compositional moral encoding later. Because probe accuracy on its own tracks how lexically separable a dataset is, we establish the compositional encoding directly, by showing it transfers across construction types that share no contrast tokens. A layer-depth robustness gradient develops monotonically across training while accuracy stays flat. And matched fine-tuning corpora that produce identical probing accuracy leave distinct fragility fingerprints, showing that data curation reshapes probe robustness without changing probe accuracy. In every comparison we test, where probing accuracy returns a flat answer, fragility returns a structured one.

25.
arXiv (CS.AI) 2026-06-12

Beyond Runtime Enforcement: Shield Synthesis as Defensibility Analysis for Adversarial Networks

arXiv:2606.13621v1 Announce Type: new Abstract: Shielded reinforcement learning is typically presented as a runtime safety mechanism that compiles temporal-logic specifications into automata restricting an agent's actions. We argue this is the wrong product. The same automata-theoretic machinery – specification compilation, product game construction, attractor computation, and winning-region extraction – is better read as a design-time analytical instrument whose outputs are structural insights about a system rather than runtime constraints on a deployed agent. We instantiate this through a constrained two-player safety game for network defense. The two specifications are enforced asymmetrically: the defender specification defines the unsafe region of the game, whereas the attacker specification restricts the adversary's legal actions during attractor computation. Solving the game yields a defensibility verdict – a formal certificate that a topology-specification pair is or is not defensible – with the associated winning region and shield. Beyond the binary verdict, we derive topology-level metrics from the attractor structure and combine them with post-convergence behavior from shield-constrained adversarial multi-agent reinforcement learning. Together these form a defensibility fingerprint capturing both a network's formal safety properties and its operational behavior under adaptive play. A what-if analysis shows that formal defensibility and operational effectiveness capture distinct aspects of security: small architectural changes can produce large shifts in operational outcomes while leaving formal safety margins nearly unchanged. Shield synthesis is thus most valuable not as a deployment mechanism for safe agents, but as a framework for answering architectural questions about whether, where, and how a system can be defended. The defensibility verdict is the output, not the safe policy.