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01.
arXiv (CS.LG) 2026-06-11

Neural ensemble Kalman filter: Data assimilation for compressible flows with shocks

arXiv:2602.23461v2 Announce Type: replace-cross Abstract: Data assimilation (DA) for compressible flows with shocks is challenging because many classical DA methods generate spurious oscillations and nonphysical features near uncertain shocks. We focus here on the ensemble Kalman filter (EnKF). We show that the poor performance of the EnKF may be attributed to the bimodal forecast distribution that can arise in the vicinity of an uncertain shock location; this violates the assumptions underpinning the EnKF, which assume a forecast which is close to Gaussian. To address this issue we introduce the new neural EnKF. The basic idea is to systematically embed neural function approximations within ensemble DA by mapping the forecast ensemble of shocked flows to the parameter space (weights and biases) of a deep neural network (NN) and to subsequently perform DA in that space. The nonlinear mapping encodes sharp and smooth flow features in an ensemble of NN parameters. Neural EnKF updates are therefore well-behaved only if the NN parameters vary smoothly within the neural representation of the forecast ensemble. We show that such a smooth variation of network parameters can be enforced via physics-informed transfer learning, and demonstrate that in so-doing the neural EnKF avoids the spurious oscillations and nonphysical features that plague the EnKF. The applicability of the neural EnKF is demonstrated through a series of systematic numerical experiments with the inviscid Burgers' equation, the Sod shock tube, and a two-dimensional blast wave.

02.
arXiv (quant-ph) 2026-06-11

Mach's principle in atomic transitions

arXiv:2606.11608v1 Announce Type: new Abstract: We investigate the atomic transition probabilities in atom-mirror set-ups that are in circular motion. In one scenario, the atom is in circular motion inside a static cylindrical mirror. In the other scenario, the cylindrical mirror rotates around its central axis while the atom remains static. We report structural similarity in the atomic transition probabilities between these two cases – these probabilities are equivalent upon interchanging the field frequencies between the two scenarios. We interpret such an observation as a semi-classical phenomenon analogous to the classical Mach's principle.

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

When AI Says "I have been in similar situations": Synthetic Lived Experience in Peer-Like Caregiver Support

Caregivers often turn to online communities for informational and emotional support. In these spaces, peer supporters frequently draw on personal narratives to respond to emotionally complex caregiving situations. As LLMs are increasingly designed as peer-like sources of support, they introduce a critical tension: AI can provide immediate, private, and nonjudgmental support, but it cannot authentically possess the lived experiences that make human peer support meaningful. Yet, when prompted to sound peer-like, LLMs may generate language that implies lived experience. This creates a synthetic lived experience paradox: the same experiential language that may make AI support feel warm, relatable, and peer-like can also falsely position the system as someone with lived experience. We examine this paradox in the context of family caregivers of people living with Alzheimer's Disease and Related Dementias (ADRD). Drawing on caregiver support exchanges from online communities and prompted peer-like responses from three LLMs – LLaMA, GPT-4o-mini, and MedGemma – we analyze how human peers use personal narratives and how AI incorporates similar narrative forms. Psycholinguistic analysis shows that peer responses used significantly more first-person and past-focused language than peer-like AI responses. Qualitatively, we identify seven types of personal narratives in human peer support and show that AI often captures their emotional work, but can fabricate experiential grounding. These findings reveal a narrative authenticity gap: peer-like AI can generate synthetic lived experience without the real experience that makes peer support meaningful. We argue that caregiver-support AI systems need mechanisms to distinguish supportive peer-like framing from fabricated lived experience, ensuring that models can offer warmth and validation without falsely positioning themselves as experiential peers.

04.
arXiv (CS.AI) 2026-06-12

Fusion Learning from Dynamic Functional Connectivity: Combining the Amplitude and Phase of fMRI Signals to Identify Brain Disorders

arXiv:2603.24603v2 Announce Type: replace-cross Abstract: Dynamic functional connectivity (dFC) derived from resting-state functional magnetic resonance imaging (fMRI) has been extensively utilized in brain science research. The sliding window correlation (SWC) method is a widely used approach for constructing dFC by computing correlation coefficients between amplitude time series of signals from pairs of brain regions. In this study, we propose an integrated approach that incorporates both amplitude and phase information of fMRI signals to improve the detection of brain disorders. Specifically, we introduce a multi-scale fusion learning framework, namely MSFL, which leverages two complementary dFC features derived from SWC and phase synchronization (PS). Here, SWC captures amplitude correlations, while PS measures phase coherence within dFC. We evaluated the efficacy of MSFL in classifying autism spectrum disorder and major depressive disorder using two publicly available datasets: ABIDE I and REST-meta-MDD, respectively. The results indicate that MSFL significantly outperforms existing comparative models. Moreover, we performed model explanation analysis using the SHAP framework, which showed that both types of dFC features from SWC and PS contribute to detecting brain disorders.

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

VietFashion: Benchmarking Sketch-Text Composed Image Retrieval for Cultural Outfits

Cultural garments pose a unique challenge for visual retrieval systems, as their identity often depends on subtle structural and symbolic details that are poorly captured by standard AI models. We introduce VietFashion, a new benchmark for sketch-text composed image retrieval centered on the Ao Dai, a traditional Vietnamese garment. VietFashion enables designers and researchers to retrieve culturally meaningful outfits using a combination of hand-drawn sketches, which convey garment structure, and textual descriptions, which encode cultural semantics. The dataset is initialized with 650 sketches and expanded using generative models to produce over 21,000 photorealistic images with aligned captions. Textual prompts that describe detailed outfit attributes, which are extracted from fashion magazines to ensure authenticity and diversity. To better reflect the inherent ambiguity of design intent, VietFashion adopts a multi-target retrieval setting, where a single query may correspond to multiple valid results. We establish standardized evaluation protocols and benchmark state-of-the-art composed image retrieval methods. Experimental results reveal significant performance gaps in modeling fine-grained cultural semantics and multi-modal composition, positioning VietFashion as a challenging benchmark for fine-grained fashion retrieval. The dataset is publicly available at: https://hng0303.github.io/VietFashion.

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

ShapeBench: A Scalable Benchmark and Diagnostic Suite for Standardized Evaluation in Aerodynamic Shape Optimization

arXiv:2605.20763v2 Announce Type: replace Abstract: Rapid progress in aerodynamic shape optimization (ASO) has outpaced currently-available standardized evaluation frameworks. Fair comparison requires a unified benchmark spanning diverse shape classes, objective formulations, and matched-budget state-of-the-art baselines. We introduce ShapeBench, an open-source ASO benchmark with a unified API spanning 103 tasks across eight shape categories and multiple optimization regimes. Each ShapeBench task includes a validated surrogate for fast search; when feasible, a high-fidelity Computational Fluid Dynamics (CFD) pipeline for final verification is available, enabling systematic fidelity-gap analysis. ShapeBench provides a reproducible protocol with well-configured baselines to compare fairly using a consistent budget metric, allowing for comparison among both classical and LLM-driven methods, including general-purpose optimizers and a new domain-specialized evolutionary LLM baseline, ShapeEvolve. Results on ShapeBench demonstrate substantial variance in optimizer rankings across shape categories and problem formulations, with mean pairwise Spearman $\rho = 0.013$, so single-task conclusions do not reliably generalize across problem classes. The benchmark is also far from saturation; classical methods are rarely applicable across all shape categories and tasks, further highlighting the need for more general-purpose approaches.

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

AgentRivet: an automated system for producing Rivet routines from journal publications

arXiv:2606.13535v1 Announce Type: cross Abstract: Particle physics collider experiments provide Rivet routines as part of the analysis preservation strategy for model-independent measurements. Rivet is a C++ toolkit that allow new theoretical models to be compared to the measurements, thus aiding the development and tuning of Monte Carlo event generators as well as searches for physics beyond the Standard Model. However, analysis coverage is known to be incomplete, with only 39% of measurements having documented and publicly available Rivet routines. In this article, we design and implement an automated workflow based on Large Language Models with the goal of providing the missing routines. This multi-step workflow, referred to as AgentRivet, extracts the physics analysis information from published papers and writes the missing Rivet routines, with intermediate code- and physics- reviews as part of an autonomous quality control. We report the results obtained using commercial Large Language Models, provided by OpenAI, Anthropic, and Google, for two recent measurements from the ATLAS and CMS experiments. We find that AgentRivet produces competent Rivet routines with few syntax errors. The physics fidelity of the routines is reasonable and follows the explanations given in the relevant publications. Nevertheless, physics-implementation issues do arise and are investigated using the artefacts produced by AgentRivet. The majority of physics implementation issues arise from subtle-but-ambiguous definitions in the given publication, although some models struggle to implement complex observables even when clear definitions are given.

08.
arXiv (CS.LG) 2026-06-17

From Theory to Application: A Practical Introduction to Neural Operators in Scientific Computing

arXiv:2503.05598v2 Announce Type: replace-cross Abstract: This review examines neural operator architectures for learning solution operators of parametric partial differential equations (PDEs), with an emphasis on conceptual clarity and practical implementation. The work analyzes key models, including DeepONet, PCANet, and the Fourier Neural Operator, highlighting their underlying representations, computational structures, and comparative performance. These architectures are demonstrated on three canonical PDE problems: the Poisson equation, a linear elasticity problem, and a hyperelasticity problem. To make the presentation self-contained, key foundational topics are introduced, including finite-dimensional representations of function spaces, singular-value decomposition, and sampling from infinite-dimensional function spaces. Beyond forward modeling, the review discusses the use of neural operators as surrogate models within a Bayesian inverse-problem framework, including prior specification, forward-map approximation, and posterior computation. The performance of the three neural-operator architectures is evaluated on in-distribution samples, out-of-distribution samples, and Bayesian inference tasks. The review also discusses challenges related to prediction accuracy and generalization, outlining emerging strategies such as residual-based error correction and multi-level training. The review concludes by positioning neural operators within broader scientific-computing workflows and by identifying directions for reliable, scalable operator learning.

09.
arXiv (CS.CL) 2026-06-19

Efficiently Representing Algorithms With Chain-of-Thought Transformers

The increasing popularity of reasoning models – language models that output a series of reasoning or thought tokens before producing an answer – is justified, in part, by theoretical results showing that chain-of-thought (CoT) transformers can simulate Turing machines, and thus perform arbitrary computation. However, the Turing machine, while suitable for complexity-theoretic analysis, is not convenient, intuitive, or efficient for discussing algorithms. Algorithms are typically designed and analyzed at a higher level of abstraction, captured by the Word RAM model with random-access memory and unit-cost operations on $\bigO(\log n)$-bit words. As a result, Word RAM algorithms can be substantially more efficient than their Turing machine counterparts, raising the question: Can CoT transformers efficiently simulate Word RAM algorithms? For instance, can they sort $n$ items in $\bigO(n \log n)$ steps or run Dijkstra's algorithm in $\bigO(E + V \log V)$ steps? We answer affirmatively, up to poly-logarithmic overhead. We first establish this for finite-precision transformers with poly-logarithmic width and rightmost unique hard attention, then strengthen the result to two more practical settings with finite width and log-precision: continuous CoT, where reasoning takes the form of vectors rather than tokens, and a hybrid architecture in which transformer layers sit atop a recurrent (linear RNN) layer. In all three cases, we find that CoT can efficiently simulate any Word RAM algorithm with only a poly-logarithmic overhead in $n$. This overhead reduces to log-square when the Word RAM has a ``flat'' instruction set, and only logarithmic for multiplication-free flat instructions – in stark contrast to known CoT simulations of Turing machines, which require quadratic overhead over Word RAM.

10.
arXiv (CS.AI) 2026-06-18

Do Neural Networks Lose Plasticity in a Gradually Changing World?

arXiv:2602.09234v2 Announce Type: replace-cross Abstract: Continual learning has become a trending topic in machine learning. Recent studies have discovered an interesting phenomenon called loss of plasticity, referring to neural networks gradually losing the ability to learn new tasks. However, existing plasticity research largely relies on benchmarks with abrupt task transitions, without examining whether the abruptness itself contributes to the observed plasticity loss. In this paper, we investigate the role of transition abruptness by simulating gradually changing environments through input/output interpolation and task sampling. We perform theoretical and empirical analysis, showing that the severity of plasticity loss is closely tied to the abruptness of task transitions, and can be substantially reduced when the environment changes gradually.

11.
arXiv (CS.CL) 2026-06-12

Emergence of Hierarchical Emotion Organization in Large Language Models

As large language models (LLMs) increasingly power conversational agents, understanding how they model users' emotional states is critical for ethical deployment. Inspired by emotion wheels, i.e., a psychological framework that argues emotions organize hierarchically, we analyze probabilistic dependencies between emotional states in model outputs. We find that LLMs naturally form hierarchical emotion trees that align with human psychological models, and larger models develop more complex hierarchies. We also uncover systematic biases in emotion recognition across socioeconomic personas, with compounding misclassifications for intersectional, underrepresented groups. Human studies reveal striking parallels, suggesting that LLMs internalize aspects of social perception. Beyond highlighting emergent emotional reasoning in LLMs, our results hint at the potential of using cognitively-grounded theories for developing better model evaluations.

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

NTIRE 2025 Challenge on Image Super-Resolution (x4): Methods and Results

This paper presents the NTIRE 2025 image super-resolution ($\times$4) challenge, one of the associated competitions of the 10th NTIRE Workshop at CVPR 2025. The challenge aims to recover high-resolution (HR) images from low-resolution (LR) counterparts generated through bicubic downsampling with a $\times$4 scaling factor. The objective is to develop effective network designs or solutions that achieve state-of-the-art SR performance. To reflect the dual objectives of image SR research, the challenge includes two sub-tracks: (1) a restoration track, emphasizes pixel-wise accuracy and ranks submissions based on PSNR; (2) a perceptual track, focuses on visual realism and ranks results by a perceptual score. A total of 286 participants registered for the competition, with 25 teams submitting valid entries. This report summarizes the challenge design, datasets, evaluation protocol, the main results, and methods of each team. The challenge serves as a benchmark to advance the state of the art and foster progress in image SR.

13.
arXiv (CS.CL) 2026-06-19

Displacement Is Not Direction: Evaluating Fidelity Metrics for Quantized LLM Deployment

Fidelity metrics, such as per-token KL divergence (KLD) against a high-precision reference, are often used in practice as low-cost proxies for benchmark quality. We test this practice on a 28-quant cohort of Qwen3.6-35B-A3B and a 41-quant cohort of Devstral-Small-2-24B, evaluated across a suite of downstream benchmarks. We find that KLD is strongly correlated with benchmark score over the full cohort ($\rho=-0.72$ on Qwen and $\rho=-0.86$ on Devstral, both with $p

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

KANLib – An Modular, Extensible and Fast Kolmogorov-Arnold Network Implementation

arXiv:2606.17927v1 Announce Type: cross Abstract: Kolmogorov-Arnold Networks (KANs) have recently emerged as a promising alternative to traditional multilayer perceptrons by replacing linear weights with learnable univariate functions. Despite their theoretical advantages in interpretability and expressiveness, practical research of KANs remains difficult due to high computational costs and inconsistent feature support across existing frameworks. This paper introduces KANLib, a modular, extensible, and computationally efficient framework for developing and evaluating KAN architectures. KANLib unifies core concepts from existing implementations, including PyKAN, EfficientKAN, and FastKAN, within a consistent software architecture that emphasizes flexibility, feature parity, and high performance. The framework supports two basis function types, adaptive grid rescaling, grid extension, and fine-grained architectural customization while maintaining compatibility with standard PyTorch workflows. Experimental evaluation on the California Housing benchmark demonstrates that KANLib reproduces the predictive behavior of established reference KAN implementations while achieving competitive computational efficiency. Furthermore, the framework enables the exploration of architectural variations beyond standard KAN formulations with only minor impacts on predictive performance. Overall, KANLib provides a robust foundation for future research on scalable and extensible KAN architectures.

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

Complex Layout Classification in the Wild: A Low-Resource Approach with Layout-Preserving Augmentations

Many digitized corpora suffer from low resources because annotations may be scarce, page scans are noisy and of poor resolution, or layouts are structurally complex in ways that negatively affect the quality of automatic transcription. Developing robust classification models for low-resource languages is inhibited by the lack of large-scale annotated data and by the frequent semantic complexity of page layouts. To this end, we have curated a complex-layout dataset, manually classified into eight distinct layout types based on their separator regions. To overcome data scarcity, we propose a novel training strategy in the form of a CNN-based classifier that employs strong, domain-aware augmentations to improve generalization. We utilize narrow anisotropic Gaussian masking to suppress incidental textual details while preserving essential separations, compelling the model to learn global geometric arrangements. Additionally, we implement reflection-induced label transformations to enrich the training distribution while maintaining label consistency across asymmetric categories. The results demonstrate that layout-specific augmentations can substantially improve page-level layout classification under severe annotation scarcity.

17.
arXiv (CS.CL) 2026-06-11

PRInTS: Reward Modeling for Long-Horizon Information Seeking

Information-seeking is a core capability for AI agents, requiring them to gather and reason over tool-generated information across long trajectories. However, such multi-step information-seeking tasks remain challenging for agents backed by language models. While process reward models (PRMs) can guide agents by ranking candidate steps at test-time, existing PRMs - designed for short reasoning with binary judgment - cannot capture richer dimensions of information-seeking steps, such as tool interactions and reasoning over tool outputs, nor handle the rapidly growing context in long-horizon tasks. To address these limitations, we introduce PRInTS, a generative PRM trained with dual capabilities: (1) dense scoring based on the PRM's reasoning across multiple dimensions of step quality (e.g., interpretation of tool outputs, tool call informativeness) and (2) trajectory summarization that compresses the growing context while preserving essential information for step evaluation. Extensive evaluations across FRAMES, GAIA (levels 1-3), and WebWalkerQA (easy-hard) benchmarks on multiple models reveal that best-of-n sampling with PRInTS enhances information-seeking in open-source models as well as specialized agents, matching or surpassing frontier models with a much smaller backbone agent and outperforming other strong reward modeling baselines.

18.
bioRxiv (Bioinfo) 2026-06-18

Population-associated molecular variation in histologically normal breast tissue is context-dependent and associated with distinct transcriptional states

Population-associated molecular variation in breast tissue may contribute to differences in tissue biology and disease susceptibility, yet the extent to which such variation is shaped by underlying tissue states remains unclear. Here, we performed RNA-seq and lipidomic profiling of histologically normal breast tissue samples from African American (AA) and Caucasian White (CW) individuals, followed by conceptual integration of the resulting transcriptomic and lipidomic patterns. Unsupervised analysis revealed two distinct baseline transcriptional states (G1 and G2) that defined the primary axis of molecular variation across the cohort and corresponded to epithelial-enriched (G1) and vascular-enriched (G2) tissue contexts as determined by cell-type deconvolution. Global comparisons between AA and CW samples showed minimal transcriptomic differences, with only a single gene reaching significance after multiple testing correction. However, when stratified by baseline tissue state, 191 genes were differentially expressed within G1, with coordinated upregulation of extracellular matrix organization and proliferative/cytoskeletal processes in AA samples. These patterns were consistently supported across multiple enrichment approaches. No comparable population-associated differences were observed within G2. Lipidomic analyses showed partial but non-significant trends consistent with transcriptomic structure, suggesting that lipid variation provides complementary but limited support for baseline molecular differences, likely reflecting constraints of bulk tissue composition. Together, these findings suggest that population-associated molecular differences in normal breast tissue are context-dependent and emerge within specific baseline transcriptional states, where distinct biological programs can coexist and be differentially modulated. These findings highlight the importance of tissue heterogeneity in shaping molecular variation and its potential relevance to disease-associated tissue states.

19.
arXiv (CS.CV) 2026-06-17

DRIVESPATIAL: A Benchmark for Spatiotemporal Intelligence in VLMs for Autonomous Driving

Spatiotemporal intelligence in autonomous driving (AD) requires an agent to integrate multi-view observations into a coherent scene representation, maintain object continuity across viewpoints and time, and reason about spatial relations, interactions, and future dynamics. However, existing AD vision-language benchmarks largely focus on single-view, static, ego-centric, or single-source question answering, leaving it unclear whether current Vision-Language Models (VLMs) can truly construct and reason over dynamic driving scenes. We introduce DriveSpatial, a benchmark of 15.6K human-verified QA pairs across 20 tasks from five large-scale AD datasets. DriveSpatial evaluates four abilities: Cognitive Scene Construction, Multi-view Relational Understanding, Temporal Reasoning, and Generalization. Unlike prior benchmarks, DriveSpatial is generated from a dynamic multi-relational scene graph that encodes object states, spatial relations, interactions, camera visibility, and temporal correspondences, enabling QA pairs that enforce genuine cross-view and spatiotemporal reasoning. Evaluating 15 representative VLMs reveals a substantial human-model gap: the strongest model trails humans by 28.4 points, with Cognitive Scene Construction emerging as the key bottleneck. Further diagnostics show that language-only prompting is insufficient, while explicit BEV grounding consistently improves performance. These results suggest that current VLMs lack the scene-construction ability needed for reliable spatiotemporal driving intelligence. DriveSpatial and its construction pipeline will be released to support future research.

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

No Universal Purification in Quantum Mechanics

arXiv:2509.21111v2 Announce Type: replace Abstract: Many central tasks in fundamental physics and quantum information processing are possible only insofar as mixed quantum states can be made purer. In this work, we prove that the linearity and positivity of quantum mechanics impose general restrictions on quantum purification, unveiling a new fundamental principle of quantum information processing. We first establish that no quantum operation can transform a finite number of copies of an unknown quantum state or channel into an exactly pure output that depends non-trivially on the input, thereby ruling out an important form of universal purification in both static and dynamical settings. Building on this, we show that, upon relaxing the requirement of exact purity, one can establish quantitative sample-complexity lower bounds for approximate purification that hold for arbitrary physically allowed strategies, whose scaling matches the performance of purification-related tasks across several different areas of quantum information processing. Moreover, this lower bound leads to a generalized standard quantum limit for learning arbitrary functions of a quantum state, greatly extending earlier results based on quantum Fisher information and revealing a deep connection between purification and quantum learning. Extending this principle to other important settings, we establish, for the first time, an exponential sample-complexity lower bound for approximate pure dilation state preparation and a no-go theorem for approximate bosonic Gaussian state purification with passive Gaussian operations, establishing much more stringent limitations under practical operational constraints.

21.
arXiv (CS.AI) 2026-06-16

Skill-to-LoRA: From Using Skills to Learning Behaviors for Token-Efficient LLM Agents

arXiv:2606.16769v1 Announce Type: new Abstract: Agent skills are commonly distributed as SKILL.md files: human-readable procedural documents that describe workflows, tools, resources, and domain conventions. While convenient for inspection and reuse, this design requires the same reusable procedure to be repeatedly injected into the runtime context. We propose Skill-to-LoRA(S2L), a behavior-centric skill representation that replaces runtime skill text with skill-specific LoRA adapters. Rather than compressing the skill document itself, S2L models the behavioral change induced by the skill text: offline, the complete SKILL.md is used to synthesize skill-guided demonstrations; online, the full document is omitted and the corresponding LoRA adapter is dynamically loaded to activate the learned skill behavior. We evaluate S2L with Qwen3.6-27B on a 21-skill subset of SWE-Skills-Bench. Compared with the no-skill and Full Skill Text baselines, S2L improves pass rate by 2.9 and 5.2 percentage points, respectively, while reducing per-step token cost by 6.6% relative to Full Skill Text prompting. S2L matches or improves Full Skill Text on 18/21 skills and the no-skill baseline on 15/21 skills. Control experiments further show that the gains depend on skill-specific adapter alignment: Wrong-LoRA and Shared-LoRA both reduce performance. These results suggest that many procedural agent skills can be converted from runtime instructions into trainable, dynamically loadable behavioral modules. Code will be released upon acceptance.

22.
arXiv (CS.AI) 2026-06-18

Attribution-Guided and Coverage-Maximized Pruning for Structural MoE Compression

arXiv:2606.18304v1 Announce Type: cross Abstract: Mixture-of-Experts (MoE) models scale compute efficiently, yet remain expensive to deploy due to their substantial memory footprint and inference overhead. Prior compression methods mainly operate at the expert level, either removing entire experts or ranking experts by coarse-grained importance scores. However, such expert-wise decisions are often too coarse to capture fine-grained redundancy, leading to misallocated pruning budgets and limited compression. To address this problem, we observe that information within MoE experts is highly concentrated in a small subset of channels, leaving substantial redundancy even in experts deemed important. Based on this observation, we propose a structural pruning framework tailored for MoE models. Our method reformulates prune-ratio allocation as a channel-score coverage maximization problem and solves it efficiently using an attribution-based approximation. Experiments on DeepSeek and Qwen MoE models show that our method preserves model accuracy under 50% or 25% structured pruning when combined with 4-bit quantization. On Qwen3-30B-A3B, our approach reduces memory footprint by 5.27$\times$ and consistently outperforms state-of-the-art baselines across diverse benchmarks.

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

Pre-Training for Simulation-Based Science: A Study on Jet Foundation Model Training Objectives

arXiv:2606.14870v1 Announce Type: cross Abstract: Foundation models (FMs) trained on large datasets and fine-tuned on downstream tasks have emerged as a powerful paradigm in AI for science. Industrial FMs are typically trained using self-supervision with masking due to the lack of labels. In many scientific domains, accurate simulations are plentiful and facilitate large, labeled datasets. This opens up new possibilities for pre-training. We present a systematic comparison of pre-training methods using the OmniLearned High Energy Physics FM framework. We test supervised classification, flow-matching generation, and self-supervised masked particle modeling. All models are pre-trained on the JetClass dataset and fine-tuned on two representative downstream tasks, top jet classification and JetNet conditional generation. Among other observations, for classification tasks, we find that pure classifier pre-training is optimal when downstream labels and model capacity are plentiful, but combining it with self-supervised masked particle modeling (MPM) is uniquely powerful in the low-finetuning label regime. Flow matching-based generative pre-training seems to provide little benefit for downstream classification, and interestingly, for downstream generation, we find that flow matching must be in the pre-training objective to see a significant finetuning advantage, hinting at the orthogonality of classification and generation tasks. That is, for a model to transfer to both generative and classification downstream tasks, it must be pre-trained on both. This study provides a template for controlled scaling analysis of pre-training objectives for foundation models in simulation-based sciences.

24.
bioRxiv (Bioinfo) 2026-06-11

Machine Learning-Guided Discovery of Bacterial-Selective Membrane-Active Compounds Reveals Mechanistic Bias in Antibiotic Training Datasets

The rise of antibiotic resistance necessitates the discovery of antibacterial compounds with novel mechanisms of action (MoAs). Recent machine learning approaches have shown promise in antibacterial compound discovery, but often identify derivatives of known antibiotic classes rather than mechanistically novel compounds. Previous approaches applied Tanimoto similarity filters at the end of screening pipelines, but this method has substantial drawbacks: Tanimoto similarity can be misleading in chemical space, and post-hoc filtering does not influence what activity models learn to prioritize. Here, we present a machine learning pipeline that addresses chemical novelty upfront by employing an XGBoost-based MoA classifier to explicitly prioritize compounds predicted to have mechanisms distinct from known antibiotic classes, combined with graph neural networks for antibacterial activity and toxicity prediction. Applied to the Zinc20 database, our approach successfully identified non-toxic antibacterial compounds structurally distinct from known antibiotics. Notably, the majority of these hits exhibited membrane-targeting activity with selectivity for bacterial cells over mammalian cells, suggesting potential for next-generation membrane-active antibiotics. However, we did not identify compounds with novel protein targets. Systematic analysis revealed that this limitation stems from mechanistic bias in training data rather than model architecture. Specifically, our activity model learned to preferentially score compounds similar to specific groups in the training data, thus overrepresenting certain MoA classes including membrane-active compounds. Even substantial model architecture and training data enhancements did not overcome this constraint. Our findings demonstrate that the primary bottleneck for discovering mechanistically novel antibiotics is the scarcity of diverse, mechanistically-annotated training data. This work provides both a methodological framework for mechanism-aware screening and critical insights into data requirements for genuinely novel antibiotic discovery.

25.
arXiv (math.PR) 2026-06-16

Sharp One-Dimensional Sub-Gaussian Comparison in Convex Order

Authors:

arXiv:2604.26819v2 Announce Type: replace Abstract: We prove that any random variable $X$ whose moment generating function is point-wise upper bounded by that of $ G \sim \mathcal{N}(0,1) $ must be dominated by $ G/\mathbb{E}[|G|] $ in convex order, meaning $ \mathbb{E}[f(X)] \le \mathbb{E}[f(G/\mathbb{E}[|G|])] $ for all convex $f$. This is sharp as witnessed by $ X \sim \mathrm{Unif}(\{-1,1\}) $ and $ f(x) = |x| $.