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01.
bioRxiv (Bioinfo) 2026-06-15

Multiple Fault Analysis and Drug Therapy on Signaling Pathways Using Dynamic Bayesian Network-based Model

Cell growth is an intricate biological phenomenon that is closely regulated by the interplay between various growth factors and transcription factors. Signaling pathways are the main mediators in this event, which provide the driving force for mitosis or sometimes meiosis. However, when malfunctions occur within the biological network, they can cause uncontrolled cell division, regardless of external stimuli. By employing Dynamic Bayesian Networks (DBNs), these malfunctions can be explicitly simulated, offering insights into their effects on cellular behavior and growth regulation. To a significant extent, the resultant outcomes can be mitigated through the use of reduced drug combinations. This study delves into the intricacies of signaling pathway behavior under the influence of concurrent malfunctions. Initially, we replicate the effects of these dysfunctions within DBNs. Subsequently, drug therapy is applied to alleviate their impact. Our methodology introduces a parameter known as efficiency_score, enabling the identification of optimized drug combinations without prior knowledge of specific dysfunctions. Particularly relevant in the context of realistic cancer conditions, these tailored drug inhibition points demonstrate enhanced efficacy compared to conventional treatments. Leveraging GPU acceleration throughout the modeling process accelerates the analysis of multiple faults within the biological networks, rendering our approach notably faster and more efficient.

02.
arXiv (CS.CL) 2026-06-11

Unstable Features, Reproducible Subspaces: Understanding Seed Dependence in Sparse Autoencoders

Sparse autoencoders (SAEs) are widely used to interpret neural network representations, but their utility depends on whether the learned features are reproducible across training runs. We study this question through feature stability: for each SAE feature, we estimate the probability that a similar feature reappears in an independently trained SAE. This yields a scalable per-feature signal that separates stable from unstable features. In a large-scale study across seeds, models, layers, dictionary sizes, and SAE variants, we find a pronounced functional asymmetry: stable features carry most of the reconstruction- and prediction-relevant signal, while unstable features have weak marginal impact and are dominated by low-frequency surface-form triggers in both activation statistics and automatic explanations. Geometrically, unstable features are individually non-reproducible but concentrate in reproducible lower-rank subspaces, suggesting that seed dependence often reflects basis ambiguity within a shared region of activation space rather than pure noise. A controlled synthetic model makes this mechanism explicit, showing that low-rank ground-truth features can be recovered at the subspace level while remaining non-identifiable as individual SAE latents across seeds. Finally, by pooling unique cross-seed features, we construct more stable SAEs while preserving explained variance in this setting. Together, these results show that unstable features are not merely failed or noisy latents: they have weak individual functional impact, but reflect reproducible low-dimensional structure that standard SAEs resolve differently across seeds.

03.
arXiv (CS.CL) 2026-06-17

Rethinking Groups in Critic-Free RLVR

Reinforcement learning (RL) has become a central paradigm for post-training large language models. Existing critic-free RL methods typically generate a group of rollouts for the same question to estimate value baselines for advantage computation. However, this design suffers from data inefficiency, group synchronization barriers, and inflexibility with structured rollouts. In this work, we revisit the role of the ``group'' and show that its underlying function is not merely to estimate baselines but to prevent false penalties on negative samples. Building on this insight, we propose negative token filtering, a simple and effective strategy that enables stable single-rollout training. We apply it to two batch-level advantage methods, achieving comparable performance on reasoning tasks and stronger performance on agentic tasks relative to group-based RL techniques.

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

TA-RAG: Tone-Aware Retrieval-Augmented Generation for Peer-Support Health Communication

Retrieval-augmented generation (RAG) successfully grounds large language model (LLM) outputs in trusted documents, but factual grounding alone is insufficient for sensitive peer-support health communication. In domains such as HIV peer support, responses must also be accessible, stigma-free, empathetic, and tailored to the recipient. This paper presents TA-RAG, a lightweight, prompt-based tone-aware RAG framework that embeds explicit tone control into a RAG pipeline without requiring model fine-tuning. We operationalise tone across four core components: stigma-free rewriting, readability adjustment, recipient adaptation, and empathy rephrasing. We evaluate TA-RAG through component-level tests using questions derived from HIV Online Learning Australia (HOLA), UNAIDS terminology guidance, readability metrics, peer-support standards from National Association of People with HIV Australia (NAPWHA), and a public empathy dataset. Results show that the TA-RAG's components improve their targeted communication quality while preserving key content. These findings emphasise that prompt-based tone control is a potential direction for making RAG outputs suitable for sensitive peer-support health communication.

05.
medRxiv (Medicine) 2026-06-11

Vascular Phenotyping in Parkinson's Disease: Diabetes Mellitus Operationalizes a Microvascular Metabolic Syndrome Cluster Across PPMI Diagnostic Cohorts

Background: Diabetes mellitus elevates Parkinson's disease (PD) risk, via hypothesized cerebrovascular mediation. Whether the diabetes/prediabetes vascular-risk phenotype concentrates in cardiometabolic risk or macrovascular events across prodromal and clinically diagnosed PD remains unresolved. Objectives: To quantify the vascular-risk burden associated with diabetes/prediabetes across the PPMI diagnostic cohorts to test whether this association differs by cohort. Methods: Cross-sectional analysis of 413 PPMI participants (76 healthy controls, 145 prodromal PD, 192 clinically diagnosed PD) examined diabetes/prediabetes (n = 73) and seven vascular risk factors. The Vascular Burden Score (0 to 7) was a priori partitioned into microvascular and macrovascular sub-scores. Modified Poisson regression estimated adjusted prevalence ratios (aPR), adjusted for age, sex, and body mass index. A cohort-by-diabetes interaction tested cross-cohort consistency. Sensitivity analyses incorporated nigral diffusion tensor imaging (PD-risk biomarker) and FreeSurfer white matter hypointensity volume (cerebrovascular marker). Results: Diabetes/prediabetes elevated Vascular Burden Score ({beta} = 0.53, 95% CI 0.29 to 0.77, p < 0.001) versus non-diabetic participants, with a non-significant cohort-by-diabetes interaction (F = 0.29, p = 0.747). Three microvascular factors survived false discovery rate correction: obesity (aPR 2.28), hypertension (aPR 1.60), and hyperlipidemia (aPR 1.45). Macrovascular events showed no diabetic amplification ({beta} = -0.06, p = 0.25). In the imaging-phenotyped subset, Vascular Burden Score components contributed classifier variance distinct from nigral microstructure. Conclusions: Diabetes/prediabetes operationalize a microvascular cluster stable across prodromal and idiopathic PD. Cardiometabolic phenotyping may complement established PD-risk biomarkers (dopamine transporter SPECT, nigral diffusion), pending longitudinal validation linking vascular phenotype to dopaminergic markers.

06.
arXiv (quant-ph) 2026-06-19

Impossibility of superluminal signalling rules out causal loops in conical spacetimes

arXiv:2606.20476v1 Announce Type: cross Abstract: In PRL 129, 110401 it was shown that it is theoretically possible to have operationally detectable causal loops without violating the principle of no superluminal signalling (NSS) in (1+1)-Minkowski spacetime. Whether or not such causal loops are also possible in $d > 1$ spatial dimensions, has remained a key open question. We resolve this question by showing that in a wide class of "conical" spacetimes, including Minkowski with d > 1, NSS does rule out all operationally detectable causal loops, in classical, quantum and post-quantum theories. This establishes that the relationship between the relativistic principles of NSS and no causal loops depends inherently on the geometry of spacetime.

07.
arXiv (CS.AI) 2026-06-12

Graph Reduction in Multirelational Networks: A Spreading-Oriented Reduction Benchmark

arXiv:2606.12581v1 Announce Type: cross Abstract: Real-world networks are inherently incomplete, noisy, and dynamically evolving, making it difficult to capture all actors and their relationships. Their scale often renders direct analysis computationally demanding. While influence maximisation (IM) has been widely studied, the role of graph reduction as a preprocessing step, and its impact on IM accuracy, remains underexplored. In this work, we introduce the Spreading-Oriented Reduction Benchmark (SORB), an open-source, standardised framework for systematically evaluating IM models across diverse task settings. SORB provides an extensible pipeline operating on a representative collection of real-world networks, including single- and multilayer structures, and accounts for graph reduction directly into the evaluation process. This design shifts the focus from analysing IM algorithms in isolation to quantifying how graph reduction alters predictive performance. Using SORB, we study the effects of sparsification and coarsening across multiple IM scenarios. Our results show that the impact of reduction is strongly dependent on both the network type (single-layer vs. multirelational) and the downstream task ($Gain@k$ vs. $\mathrm{AUC}_{\mathrm{cutoff}}$): sparsification preserves seed set quality on single-layer networks, whereas flattened multilayer networks exhibit systematic ranking degradation regardless of reduction strategy. These findings highlight the importance of reduction-aware, multi-task evaluation when studying spreading processes in complex networks.

08.
PLOS Computational Biology 2026-06-17

Deciphering cell type-specific causal genetic effects on brain imaging-derived phenotypes and disorders with single-cell Mendelian randomization

作者:

by Anyi Yang, Xingzhong Zhao, Xing-Ming Zhao, Yucheng T. Yang Reconstructing causality routes from genetic effects to complex phenotypes in particular cell types is crucial for understanding biological mechanisms underlying the brain-associated phenotypes including imaging-derived phenotypes (IDPs), and brain disorders and behaviors (DBs). Here, we develop a single-cell Mendelian randomization framework to infer cell type-specific causal relationships between gene expression and diverse brain-associated complex phenotypes by integrating single-cell expression quantitative trait loci (cis-eQTLs) and genome-wide association study findings. We identifiy a set of 254 and 217 cis-eQTL target genes (eGenes) that may have causal effects on 112 IDPs and 26 DBs in eight cell types, respectively. These causal eGenes exhibit strong cell type specificity and varied pleiotropy among different types of brain-associated phenotypes. Further integrative analysis reveals putative causality routes among cell type-specific causal eGenes and brain-associated complex phenotypes. Finally, we characterize the spatiotemporal expression patterns of these causal eGenes, and highlight the coordinated associations of the brain-associated phenotypes based on the expression of their causal eGenes. Overall, our study presents a large-scale analysis of the genetic effects of brain structures, disorders and behaviors, providing a catalog of cell type-specific causal eGenes.

09.
arXiv (CS.AI) 2026-06-11

Risk Under Pressure: Compute-Aware Evaluation of Adversarial Robustness in Language Models

arXiv:2606.11409v1 Announce Type: cross Abstract: Adversarial robustness evaluations of large language models (LLMs) typically report attack success rate (ASR) under fixed query budgets, implicitly treating all attacks as equally costly. In practice, the computational expense of different attack strategies can vary by orders of magnitude. Consequently, ASR at a fixed budget can obscure the true effort required to jailbreak a model, thereby making it hard to determine whether an attack's cost justifies its payoff to the attacker. We propose a compute-aware evaluation framework based on computational pressure, measured in cumulative floating-point operations (FLOPs), as a proxy for adversarial effort. We introduce risk-compute curves, which map compute budgets to attack risk, and derive two metrics that summarize the average pressure required for a given attack to succeed. Across ten models spanning three families and four different stages in language model training and alignment, evaluated with three attack strategies (gradient-based, iterative refinement, and template-based) on two jailbreak robustness benchmarks, we find: (1) alignment training has non-monotonic effects on compute-space robustness; (2) scaling model size reduces gradient-based attack effectiveness but has limited impact on cheaper template-based attacks; (3) gradient-based attacks optimized on a surrogate model can transfer to a separate target model, providing a way to reduce attacker costs; (4) compute cost varies by up to ${\approx}5{\times}$ across harm categories within a single model; and (5) safety-aligned RL increases aggregate cost while leaving some categories disproportionately accessible. We release our framework to enable compute-aware risk assessment and evaluation.

10.
arXiv (CS.LG) 2026-06-12

Viral Proteins Reveal Geometry of Protein Language Models

arXiv:2606.12609v1 Announce Type: new Abstract: Protein language models are trained on highly imbalanced datasets, raising the question of how they represent underrepresented biological sequences. Using viral proteins as a case study across ESM model families, we identify a dominant nativeness axis in embedding space, aligned with masked reconstruction perplexity, that orders sequences from well-modeled cellular proteins through viral proteins to shuffled and random sequences. Scaling contracts this axis unevenly across viral families. Despite this, protein language model embeddings retain viral-specific signal: viral proteins remain linearly separable beyond zero-shot perplexity and shallow sequence features. Together, these results suggest that pLM representations are structured by a general notion of nativeness while preserving information specific to distinct biological groups.

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

Shift-and-Sum Quantization for Visual Autoregressive Models

Post-training quantization (PTQ) enables efficient deployment of deep networks using a small set of data. Its application to visual autoregressive models (VAR), however, remains relatively unexplored. We identify two key challenges for applying PTQ to VAR: (i) large reconstruction errors in attention-value products, especially at coarse scales where high attention scores occur more frequently; and (ii) a discrepancy between the sampling frequencies of codebook entries and their predicted probabilities due to limited calibration data. To address these challenges, we propose a PTQ framework tailored for VAR. First, we introduce a shift-and-sum quantization method that reduces reconstruction errors by aggregating quantized results from symmetrically shifted duplicates of value tokens. Second, we present a resampling strategy for calibration data that aligns sampling frequencies of codebook entries with their predicted probabilities. Experiments on class-conditional image generation, inpainting, outpainting, and class-conditional editing show consistent improvements across VAR architectures, establishing a new state of the art in PTQ for VAR.

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

$\mu$VLA: On Recurrent Memory for Partially Observable Manipulation in VLA Models

arXiv:2606.12497v1 Announce Type: new Abstract: Vision-language-action (VLA) models predict chunks of future actions from the current observation, an assumption that fails under partial observability, where decisions depend on information no longer visible. Existing memory-augmented VLAs simultaneously introduce recurrence, retrieval, compression modules, auxiliary objectives, hierarchical memory, or task-specific architectural changes, so the contribution of recurrence itself remains entangled with surrounding machinery. We present a controlled isolation study of recurrence in a strong pretrained VLA backbone. Our formulation augments the transformer with a small set of learnable memory tokens carried across timesteps and updated through self-attention, trained end to end with truncated backpropagation through time, with no auxiliary losses and no architectural changes. We instantiate this as $\mu$VLA, a family of OpenVLA-OFT variants parameterized by memory width m, TBPTT length K, and the memory update rule (cross-step gradients or a detached EMA), so that recurrence is the only varying factor. On MIKASA-Robo, $\mu$VLA improves average success rate on five training tasks from 0.42 to 0.84 at the strongest setting and reaches 0.23 on held-out tasks with the same memory structure versus 0.07 for the memoryless baseline. On tasks requiring different memory structure, performance remains near baseline. On LIBERO, the strongest recurrent variant achieves 96.2% average success, indicating no regression under full observability. We interpret these results as a calibration of the capability envelope of minimal in-backbone recurrence, identifying the regime in which it is sufficient and the regime where additional memory structure is required. Demos and videos can be found in https://avanturist322.github.io/mu-vla/.

13.
medRxiv (Medicine) 2026-06-10

General-purpose large language models can achieve physician-level accuracy in complex medical data extraction

Background: Unstructured data represent about 80% of total electronic health records (EHR) data. Structuring this free text is essential for advancing clinical research, including cohort selection for trials, retrospective studies, and the development of disease registries. While manual chart review (MCR) remains the gold standard for extracting this clinical data, the process is inherently slow, resource-intensive, and susceptible to errors from human fatigue. We evaluated the extraction accuracy, safety, and efficiency of the HeLIX (Hepatology Logic-Integrated Extraction) framework, a Large Language Model (LLM) protocol using Google Gemini 3 Pro, compared to a gold-standard Manual Chart Review (MCR). Methods: A prospective validation study was conducted using 50 high-complexity, simulated hepatology discharge summaries designed to replicate the real-world heterogeneity of EHRs. The HeLIX framework employed a Zero-Shot, Structured Chain-of-Thought (CoT) prompting strategy enforced by a three-layer architecture: Clinical Reasoning Trace, Schema Enforcement, and Evidence Verification. The model extracted 45 distinct clinical variables. Performance was benchmarked against a consensus MCR. Results: Across 2,250 evaluated data points, the model achieved an overall Extraction Accuracy of 99.24% (95% CI: 98.8%-99.5%), with perfect concordance in 35/45 (77.8%) variables. For binary diagnostic variables, the model demonstrated an overall F1-score of 0.98, Recall of 0.99 and substantial inter-rater reliability (Cohens {kappa} = 0.97). Hallucinations were exceptionally rare (2/2250; 0.08%). Critical errors affecting clinical management occurred in only 2 instances (

14.
arXiv (CS.CL) 2026-06-17

OpenLID-v3: Improving the Precision of Closely Related Language Identification – An Experience Report

Language identification (LID) is an essential step in building high-quality multilingual datasets from web data. Existing LID tools (such as OpenLID or GlotLID) often struggle to identify closely related languages and to distinguish valid natural language from noise, which contaminates language-specific subsets, especially for low-resource languages. In this work we extend the OpenLID classifier by adding more training data, merging problematic language variant clusters, and introducing a special label for marking noise. We call this extended system OpenLID-v3 and evaluate it against GlotLID on multiple benchmarks. During development, we focus on three groups of closely related languages (Bosnian, Croatian, and Serbian; Romance varieties of Northern Italy and Southern France; and Scandinavian languages) and contribute new evaluation datasets where existing ones are inadequate. We find that ensemble approaches improve precision but also substantially reduce coverage for low-resource languages. OpenLID-v3 is available on https://huggingface.co/HPLT/OpenLID-v3.

15.
arXiv (math.PR) 2026-06-16

Steady-State Approximation Error of Heterogeneous Mean-Field Models

作者:

arXiv:2606.09022v2 Announce Type: replace Abstract: This paper studies heterogeneous mean-field models in which agent parameters are sampled from a population distribution. We establish an $O(1/M)$ bound on the steady-state mean-square error between the occupancy measure of the $M$-agent system and the corresponding annealed mean-field equilibrium. The analysis extends Stein's method for homogeneous mean-field models and reveals a fundamental difference between homogeneous and heterogeneous systems. While stability of the mean-field dynamics is sufficient in the homogeneous setting, heterogeneous systems further require uniform robustness of the occupancy dynamics with respect to perturbations of the initial condition. The results are illustrated through a heterogeneous SIS epidemic model.

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

LaViSA: A Language and Vision Structural Ambiguity Benchmark

Structural ambiguity arises when a single sentence admits multiple valid interpretations due to its syntactic structure, posing a fundamental challenge for language understanding. Visual scenes serve as useful cues for resolving such ambiguity, and Vision and Language Models (VLMs) need to be capable of deriving possible semantic interpretations from visual scenes. We introduce Language and Vision Structural Ambiguity (LaViSA), a benchmark designed to evaluate the ability of VLMs to resolve structural ambiguity leveraging visual scenes. LaViSA consists of ambiguous sentences, their disambiguated sentences, and corresponding images of these disambiguated sentences across seven ambiguity categories. Using LaViSA, we conduct a comprehensive evaluation of diverse VLMs, including both proprietary and open-source models with varying parameter scales and reasoning capabilities. Experimental results show that although recent VLMs can leverage visual scenes to resolve structural ambiguity to a some extent, they still struggle with certain ambiguity types and visually subtle semantic distinctions, indicating remaining limitations in resolving structural ambiguity using visual scenes.

17.
arXiv (quant-ph) 2026-06-24

Linear optical Bell state measurement for rotation-symmetric cat codes

arXiv:2606.22832v2 Announce Type: replace Abstract: Rotation-symmetric cat (RS-cat) codes are a bosonic-code platform for quantum information processing, combining finite-energy realizability with robustness against photon loss through their discrete rotational symmetry. For applications in long-distance quantum communication and fusion-based quantum computation (FBQC), efficient Bell state measurement (BSM) is a key primitive. In this work, we consider a BSM protocol for RS-cat codes using only a half beam splitter (HBS) and photon-number-resolving detectors (PNRDs). By exploiting the characteristic photon-number structure induced by the discrete rotational symmetry of RS-cat codes, our protocol extracts both photon-number modulo and phase information for Bell-state discrimination. We show that, under ideal loss-free conditions, the proposed BSM protocol becomes deterministic for arbitrary symmetry order $N$ for sufficiently large amplitudes $\alpha$. We further numerically evaluate the success probability under photon loss and identify the loss regime in which higher-order RS-cat codes provide an advantage. Finally, we show that post-selection can enhance the success probability.

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

Variable-Width Transformers

Scaling model size, specifically depth and width, has driven significant progress in transformer-based language models. However, most architectures maintain a constant width across all layers, allocating a fixed parameter and computation budget evenly despite different layers potentially playing distinct computational roles. In this work, we empirically investigate nonuniform capacity allocation across network depth by proposing a $\times$-shaped >

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

An LLM System for Autonomous Variational Quantum Circuit Design

arXiv:2606.13380v1 Announce Type: cross Abstract: The design of high performing quantum circuits remains largely dependent on human expertise. We introduce an autonomous agentic framework that employs large language models (LLMs) to conduct iterative quantum circuit designs under explicit design constraints. Our system integrates seven components: Exploration, Generation, Discussion, Validation, Storage, Evaluation, and Review. These components form a closed-loop workflow that combines web-based knowledge acquisition, literature-grounded critique, executable code generation, and experimental feedback. We evaluate the framework on two tasks: quantum feature map construction for quantum machine learning and ansatz generation for variational quantum eigensolver applications in quantum chemistry. In image classification benchmarks, the best generated feature map outperforms representative quantum feature maps and, when scaled to larger qubit counts, surpasses the classical radial basis function kernel. In molecular ground state estimation across seven molecules, the generated ansatz attains competitive accuracy with widely used chemically inspired and hardware-efficient constructions while satisfying the imposed scaling constraints. These results establish LLM driven agentic system as a viable paradigm for automated quantum circuit design and illustrate how AI systems can participate in iterative scientific optimization workflows across scientific domains.

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

Parameter-Efficient Adaptation of SAM 3 for Automated ITV Generation from 4DCT Images

Four-dimensional computed tomography (4DCT) captures the full respiratory cycle of thoracic anatomy, yet current Internal Target Volume contouring workflows process each phase in isolation, discarding temporal coherence and leaving contours vulnerable to phase-specific artifacts. We present a lightweight framework that applies parameter-efficient fine-tuning to the Segment Anything Model 3 (SAM 3) via low-rank adaptation (LoRA) to align its text-prompted segmentation with the medical domain using only seven annotated 3D CT volumes. Furthermore, the framework incorporates a hard negative mining strategy to improve boundary discrimination in low-contrast thoracic regions. At inference, phase-wise predictions are refined through phase-coherent temporal filtering and spatial connectivity analysis. Since respiratory motion is continuous and periodic, genuine anatomy appears in contiguous blocks of phases, whereas transient artifacts appear sporadically and are thus effectively suppressed. Experiments on pulmonary and cardiac structures yield median Dice scores of 0.968 and 0.910 with 95th-percentile Hausdorff distances of 0.998 mm and 2.931 mm, respectively. The proposed framework effectively eliminates the severe false-positive predictions inherent in the zero-shot inference of the unadapted SAM 3. With only seven annotated volumes, the framework retains over 95% of full-data accuracy, and the entire pipeline is trainable on a single consumer-grade GPU, demonstrating a scalable, data-efficient solution for adaptive radiotherapy.

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.AI) 2026-06-17

Physics-Informed Attention Mechanism and Generalization Capability of Deep Learning-Based Grain Growth Evolution Prediction

arXiv:2606.17235v1 Announce Type: cross Abstract: Machine Learning (ML) models for grain growth prediction are typically trained on idealized synthetic data, yet practical applications require generalization to conditions outside the training distribution. This study evaluated the Out-Of-Distribution (OOD) generalization capability of the trained model from our previous study across three test cases, including experimental microstructures, microstructures characterized by a bimodal grain size distribution, and abnormal grain growth. To further probe whether physics-informed architectural design could improve robustness under these different conditions, a boundary-masked attention mechanism was proposed specifically for grain growth, constraining attention to grain boundary pixels. Both the baseline and the proposed physics-informed attention model were evaluated without retraining or fine-tuning on the OOD data. Both models successfully generalized to all three test cases, yet the boundary-masked attention mechanism provided substantial improvements, with the most notable gains for microstructures characterized by a bimodal grain size distribution, where Structural Similarity Index Measure (SSIM) improved from \num{0.6221} to \num{0.7609} and mean grain size ($\overline{R}$) error decreased from \operatorname{SI}{8.75}{\percent} to \operatorname{SI}{3.57}{\percent}. The attention heatmap analysis revealed that the boundary-masked attention model learned to concentrate attention on large grain boundaries in a manner consistent with curvature-driven grain growth physics, emerging from training without being explicitly encoded into the architecture. These results indicate that models trained on synthetic data can generalize to diverse OOD conditions without retraining, and that physics-informed attention may improve accuracy when the boundary morphology matches the training domain.

23.
arXiv (CS.LG) 2026-06-24

Adversarial dynamical systems characterize when data-driven learning succeeds or fails

arXiv:2407.06312v2 Announce Type: replace-cross Abstract: Many systems resist analytical modeling, making data-driven inference of dynamics important. Yet data-driven methods can fail to converge or generalize, leaving open a central question: When can system behavior be learned reliably from data, and when is such learning impossible? We answer this question using adversarial dynamical systems to identify the boundary between accessible and inaccessible regimes. In Koopman operator learning, a leading framework for representing nonlinear dynamics through linear spectral objects, we design optimal data-driven spectral algorithms with convergence and certification guarantees under conditions arising broadly in physical systems. This yields a convergence theory for Koopman-operator approximations and resolves a longstanding open problem in Koopman spectral analysis. Conversely, by constructing adversarial systems, we prove matching impossibility results: without these conditions, no single-sequence limiting procedure can guarantee learning, regardless of data quality. These results sharply characterize when data-driven spectral learning can succeed and when it must fail. We validate the framework on oscillators, chaotic fluid flows and Arctic sea ice concentration forecasting. In the latter, we uncover hidden modes of Arctic sea ice decline, deliver long-range forecasts with geographic error bounds, and outperform state-of-the-art dynamical and deep learning models at substantially lower computational cost, enabling real-time deployment on standard CPUs.

24.
medRxiv (Medicine) 2026-06-18

Human Intuition vs. Computational Precision: Neurologists, Feature-based Models, and Deep Learning for Stroke Prognosis

Background: Prognostication in large vessel occlusion (LVO) stroke remains challenging. Although several prognostic models exist, their comparison to clinician performance, human-model interaction, and specific sources of human bias remain poorly understood. Methods: Using pre-treatment clinical and CT data from the MR CLEAN trial (n=500), six neurologists predicted three-month modified Rankin Scale (mRS) scores for 40 patients, both unaided and assisted by a validated feature-based model (MR PREDICTS). Human performance was benchmarked against MR PREDICTS and a multimodal, interpretable deep learning (DL) approach using raw imaging data. We explicitly assessed neurologists? ability to estimate model-required imaging features and identified systematic human biases. Models were additionally validated in a larger MR CLEAN trial cohort (n=404). Results: For predicting the full mRS distribution, standalone models achieved good ordinal agreement (MR PREDICTS quadratic weighted kappa (QWK) 0.51 [0.24 to 0.70]; DL model 0.49 [0.25 to 0.67]), significantly outperforming unaided neurologists (QWK 0.27 [0.10, 0.42]). Neurologists showed systematic overoptimism, predicting lower mRS scores than observed. Furthermore, there was poor accuracy in extracting imaging features. Raters? ASPECTS predictions deviated by 3.4 points from the confirmed scores, and collateral score accuracy was 44.6%. However, for predicting binary mRS (0-2 vs. 3-6), accuracy was comparable between unaided neurologists (64.17% [55.42% to 72.92%]) and models (MR PREDICTS 67.50% [52.50% to 82.50%]; DL model 63.16% [47.37% to 78.95%]). Model-assistance modestly improved and harmonized neurologists? predictions (QWK 0.41 [0.22 to 0.55]; binary accuracy 68.75% [58.33% to 78.34%]. Model performance remained robust in the larger cohort. Conclusions: Multimodal prognostic models outperform clinicians in predicting the full range of mRS outcomes, while human error in imaging assessment and systematic optimism bias are primary drivers of prognostic inaccuracy. End-to-end DL models eliminate human-input variability and hold strong potential as an automated second opinion to support prognostication and decision-making in acute LVO stroke.

25.
arXiv (CS.LG) 2026-06-18

Detecting Hidden ML Training With Zero-Overhead Telemetry

arXiv:2606.19262v1 Announce Type: new Abstract: Hardware-enabled monitoring of GPU workloads underpins many proposals for AI compute governance, but if developers can defeat monitoring mechanisms, such schemes are unworkable. We evaluate the adversarial robustness of GPU workload classification using only zero-overhead, privacy-preserving NVML telemetry: content-agnostic signals that observe physical effects of computation without accessing model weights, training data, or hyperparameters. Across 5 rounds of monitor-evader iteration, we evaluate 20 evasion strategy families on 9 GPU models spanning 4 architecture generations. We develop a classifier that achieves 98.2% binary accuracy at identifying training workloads across the whole corpus, and 43-87% accuracy against the most challenging unexpected workloads even when they are adversarially disguised.