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01.
arXiv (CS.LG) 2026-06-18

Fisher Width: A Geometric Measure of Complexity on Statistical Manifolds

作者:

arXiv:2606.18306v1 Announce Type: new Abstract: Gaussian width is a central geometric complexity measure in high-dimensional probability, compressed sensing, convex optimization, and learning theory. It quantifies the average extent of a set along random directions, thereby capturing the effective dimension of constraint sets, hypothesis classes, and descent cones. However, this notion is intrinsically Euclidean. Statistical models instead carry a natural Riemannian geometry induced by the Fisher information metric, where directions are scaled according to statistical distinguishability rather than ambient Euclidean length. We introduce Fisher width, a Fisher-geometric analogue of Gaussian width for statistical manifolds. At a parameter point $\theta$, Fisher width replaces the Euclidean identity by the local metric tensor $G(\theta)^{1/2}$, measuring the Gaussian width of the Fisher-rescaled set. This makes the resulting quantity sensitive to local statistical curvature and invariant under smooth reparameterizations. We develop the basic theory of Fisher width, showing that it retains key structural features of Gaussian width, including concentration, metric perturbation stability, and spectral comparison bounds with the Euclidean baseline, while also capturing anisotropic geometric effects invisible to Euclidean measures. As an application, we prove a generalization bound for Fisher-Lipschitz hypothesis classes and propose computable estimators, which we evaluate empirically on MNIST across three model classes. Fisher width is to statistical manifolds what Gaussian width is to Euclidean convex bodies. This work lays the foundation for studying complexity and learning on curved statistical manifolds.

02.
arXiv (math.PR) 2026-06-18

Formation of clusters and coarsening in weakly interacting diffusions

arXiv:2510.17629v3 Announce Type: replace-cross Abstract: This paper studies the clustering behavior of weakly interacting diffusions under the influence of sufficiently localized attractive interaction potentials on the one-dimensional torus. We describe how this clustering behavior is closely related to the presence of discontinuous phase transitions in the mean-field PDE. For local attractive interactions, we employ a new variant of the strict Riesz rearrangement inequality to prove that all global minimizers of the free energy are either uniform or single-cluster states, in the sense that they are symmetrically decreasing. We analyze different timescales for the particle system and the mean-field (McKean-Vlasov) PDE, arguing that while the particle system can exhibit coarsening by both coalescence and diffusive mass exchange between clusters, the clusters in the mean-field PDE are unable to move and coarsening occurs via the mass exchange of clusters. By introducing a new model for this mass exchange, we argue that the PDE exhibits dynamical metastability. We conclude by presenting careful numerical experiments that demonstrate the validity of our model.

03.
arXiv (CS.LG) 2026-06-16

Rethinking Structural Anomaly Detection: From Decision Boundaries to Projection Operators

arXiv:2606.15280v1 Announce Type: new Abstract: Most existing anomaly detection methods rely on estimating a probability density or learning an enclosing decision boundary, implicitly assuming that normal data occupies a region of non-zero volume in the ambient space. In contrast, structural anomaly detection considers data that lies near a low-dimensional manifold, creating a mismatch between the inductive bias of existing methods and the structure of the data, often resulting in degraded performance. To address this mismatch, we introduce a geometric perspective. Specifically, we learn a projection operator onto the manifold of normal samples and define a sample as anomalous if it is altered by this projection. This formulation naturally integrates the inductive bias of manifold-supported data and reframes anomaly detection in terms of a projection residual, thereby resolving issues arising from modeling degenerate distributions. Notably, it provides a unifying interpretation of reconstruction-based methods by explaining their success and failure in terms of projection quality. In particular, it explains the strong generalization ability of projection-aligned models as a consequence of contraction behavior toward the manifold. Moreover, by decoupling anomaly detection from probabilistic modeling, it reduces the tendency to misclassify rare but normal samples, a widely recognized limitation of existing approaches. Empirically, we demonstrate that projection-aligned methods achieve strong performance, outperforming boundary-based methods while improving upon existing reconstruction-based approaches.

04.
arXiv (CS.CL) 2026-06-11

GraphInfer-Bench: Benchmarking LLM's Inference Capability on Graphs

Graph analysis underlies many applications whose answers cannot be looked up in a single record or retrieved along a path: laundering rings, drug repurposing, user preference, and scientific theme are all inferred from a node together with its neighbourhood. We introduce GraphInfer-Bench, a benchmark for whether LLMs can perform this graph inference: producing an open-ended answer that no single node supports and no path retrieves. Existing graph-QA protocols cannot test this capability: algorithm simulation, node classification, single-node description, KG-QA, and GraphRAG all admit answers retrievable from one node or along a path. GraphInfer-Bench defines five tasks along Description (what a region is) and Comparison (how regions differ), each constructed so the ground truth lives in no single node. The release contains 42,000 samples across six real-world graphs, produced automatically and screened by a four-layer quality-control protocol. We evaluate four method families against the same tasks: graph-token alignment models, zero-shot frontier closed-source LLMs, Graph2Text supervised fine-tuning, and plain GNNs as a structural reference. No method family closes the gap. Graph-token alignment partially handles description tasks (relational, theme) but collapses on comparison tasks. Frontier LLMs lead on outlier detection and community partition among LLM-based methods but lag on masked-node prediction. Graph2Text SFT is the strongest LLM-based method on the description side yet falls behind frontier LLMs on comparison. Across every task, plain GNNs match or beat the strongest LLM-based row, with the largest margin on community detection. GraphInfer-Bench surfaces graph inference as an open capability gap rather than a property of any one architecture.

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

Phys4D: Fine-Grained Physics-Consistent 4D Modeling from Video Diffusion

Recent video diffusion models have achieved impressive capabilities as large-scale generative world models. However, these models often struggle with fine-grained physical consistency, exhibiting physically implausible dynamics over time. In this work, we present Phys4D, a pipeline for learning physics-consistent 4D world representations from video diffusion models. Phys4D adopts a three-stage training paradigm that progressively lifts appearance-driven video diffusion models into physics-consistent 4D world representations. We first bootstrap robust geometry and motion representations through large-scale pseudo-supervised pretraining, establishing a foundation for 4D scene modeling. We then perform physics-grounded supervised fine-tuning using simulation-generated data, enforcing temporally consistent 4D dynamics. Finally, we apply simulation-grounded reinforcement learning to correct residual physical violations that are difficult to capture through explicit supervision. To evaluate fine-grained physical consistency beyond appearance-based metrics, we introduce a set of 4D world consistency evaluation that probe geometric coherence, motion stability, and long-horizon physical plausibility. Experimental results demonstrate that Phys4D substantially improves fine-grained spatiotemporal and physical consistency compared to appearance-driven baselines, while maintaining strong generative performance. Our project page is available at https://sensational-brioche-7657e7.netlify.app/

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

Precision Recall Controllable Radiology Report Generation via Hybrid Natural Language and Clinical Reward Learning

Automated radiology report generation (RRG) has gained increasing attention because it can reduce the heavy workload of clinical report writing. However, most existing methods mainly optimize for natural language generation (NLG) metrics that focus on language fluency, while providing little control over clinically important factors such as precision and recall. As consequence, generated reports may be fluent but not well aligned with different clinical needs. To address this challenge, we propose a reinforcement learning framework for precision recall controllable RRG, where a control parameter explicitly adjusts the trade-off between clinical precision and recall during inference. This design allows the model to flexibly generate reports according to different clinical requirements. To ensure clinical correctness, we introduce a clinical reward into the training objective, which helps improve clinical efficacy (CE) beyond standard language-based optimization. In addition, we apply a group-relative training strategy that normalizes rewards within each training group, reducing reward variance and improving training stability. Extensive experiments on the MIMIC-CXR dataset show that our method consistently outperforms state-of-the-art approaches in both NLG and CE evaluation metrics, while providing reliable control over the CE precision recall trade-off.

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

EvTexture++: Event-Driven Texture Enhancement for Video Super-Resolution

Event-based vision has drawn increasing attention owing to its distinctive properties, including ultra-high temporal resolution and extreme dynamic range. Recent works have introduced it to video super-resolution (VSR) to enhance flow estimation and temporal alignment. In contrast, this paper shifts the focus of event signals from motion refinement to texture enhancement in VSR. We propose EvTexture++, the first event-driven framework dedicated to texture enhancement in VSR. It leverages high-frequency spatiotemporal details from events to improve texture recovery. EvTexture++ incorporates a customized texture enhancement branch, along with an iterative texture enhancement module that progressively exploits high-temporal-resolution event information for texture restoration. This enables gradual refinement of texture regions across iterations, yielding more accurate and detailed high-resolution outputs. Besides intra-frame texture recovery, large motions could degrade inter-frame temporal consistency, particularly in texture regions, leading to texture flickering. To mitigate this, we further exploit the continuous-time motion cues of events to enhance temporal consistency, introducing a temporal texture alignment module that estimates event-guided texture-aware flow for precise inter-frame texture alignment. Moreover, EvTexture++ is designed as a plug-and-play tool to flexibly boost the performance of existing VSR models. Experiments on five datasets demonstrate that EvTexture++ achieves state-of-the-art performance. When integrated into recent VSR models, it yields significant improvements, with gains of up to 1.55 dB in PSNR on the texture-rich Vid4 dataset. Code: https://github.com/DachunKai/EvTexture.

08.
arXiv (CS.AI) 2026-06-11

From Uniform to Learned Graph Priors: Diffusion for Structure Discovery

arXiv:2606.11831v1 Announce Type: cross Abstract: Neural relational inference (NRI) methods discover interaction graphs from trajectories through variational reasoning on discrete potential edges. However, these methods typically rely on oversimplified, factorized graph priors. Such priors, typically nearing uniform distributions, treat edges as independent entities. This systemic misalignment does not match the real-world systems and yields diffuse and indecisive edge posteriors limiting the reliability of structural discovery. To address this, we propose Diff-prior, a diffusion-parameterized adaptive prior used to calibrate latent graph distribution rather than generate graphs. Our core insight is to reframe prior integration as a learnable denoising-style calibration that organizes scattered, uncertain edge posteriors into a more reliable overall structure which can be trained by the diffusion model. Diff-prior learns an adaptive structure prior that performs structured calibration on the edge posteriors during inference, guiding it towards a distribution closer to the underlying structure. The diff-prior operates before structural sampling and acts as a denoising calibrator directly on the encoder edge distribution, which provides a generic training paradigm over structured variables. Experiments on standard benchmarks validated our framework, and the results indicate that Diff-prior improves the performance of structure inference and generates more decisive edge posteriors across multiple NRI-family architectures. The code is available on https://github.com/Hardy158118/Diffprior.

09.
arXiv (CS.CV) 2026-06-24

Neural Particle Automata: Learning Self-Organizing Particle Dynamics

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

10.
arXiv (CS.AI) 2026-06-24

Agentic AI for Bilevel Long-Term Optimization of Policy-Driven Physical Layer Systems

arXiv:2606.24416v1 Announce Type: new Abstract: Network operators' changing policies, service requirements, and stringent real-time constraints render existing methods designed with fixed objectives and constraints ineffective. This paper presents Agentic long-term performance optimization (Agentic-LTPO), a nested bilevel optimization framework that can be applied to adaptive physical layer problem configuration. The key idea is to employ agentic AI to generate upper-level configurations in a bilevel optimization structure, where evolving operator policies, environment summaries, and historical experiences are translated into structured lower-level optimization problem configurations. The lower level solves the problems with updated configurations for real-time physical-layer decisions. Considering cell-free MIMO beamforming as a use case, we embody Agentic-LTPO by designing a new multi-agent decision process with retrieval-augmented experience-based verification in the upper level, together with a closed-form beamformer in the lower level. Experiments demonstrate that Agentic-LTPO exhibits strong adaptability to dynamic operator policies and effectively enhances the system's long-term performance by 57.2% compared to traditional methods.

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

Metabolic cost of information processing in Poisson variational autoencoders

arXiv:2602.13421v2 Announce Type: replace-cross Abstract: Computation in biological systems is fundamentally energy-constrained, yet standard theories of computation treat energy as freely available. Here, we argue that variational free energy minimization under a Poisson assumption offers a principled path toward an energy-aware theory of computation. Our key observation is that the Kullback-Leibler (KL) divergence term in the Poisson free energy objective becomes proportional to the prior firing rates of model neurons, yielding an emergent metabolic cost term that penalizes high baseline activity. This structure couples an abstract information-theoretic quantity – the *coding rate* – to a concrete biophysical variable – the *firing rate* – which enables a trade-off between coding fidelity and energy expenditure. Such a coupling arises naturally in the Poisson variational autoencoder (P-VAE) – a brain-inspired generative model that encodes inputs as discrete spike counts and recovers a spiking form of *sparse coding* as a special case – but is absent from standard Gaussian VAEs. To demonstrate that this metabolic cost structure is unique to the Poisson formulation, we compare the P-VAE against Grelu-VAE, a Gaussian VAE with ReLU rectification applied to latent samples, which controls for the non-negativity constraint. Across a systematic sweep of the KL term weighting coefficient $\beta$ and latent dimensionality, we find that increasing $\beta$ monotonically increases sparsity and reduces average spiking activity in the P-VAE. In contrast, Grelu-VAE representations remain unchanged, confirming that the effect is specific to Poisson statistics rather than a byproduct of non-negative representations. These results establish Poisson variational inference as a promising foundation for a resource-constrained theory of computation.

12.
arXiv (quant-ph) 2026-06-24

Dynamical low-rank methods for the Wigner equation I: separable difference potential

arXiv:2606.24190v1 Announce Type: cross Abstract: Recent advances in dynamical low-rank approximation (DLRA) have demonstrated its effectiveness in high-dimensional simulations. However, existing DLRA algorithms still face significant challenges when handling systems that involve complex collision terms, including the pseudo-differential operator ($\Psi$) in the Wigner equation, a representative operator characterized by nonlocality. It is deserving to carry out a series of works to develop the DLRA algorithms for solving the Wigner equation. As the first step in this series of works, we propose an efficient DLRA algorithm for the Wigner equation, using a separable decomposition of the difference potential. We combine this separable assumption with two often-used truncations of $\Psi$, namely $\mathcal{K}$-truncation and $\mathcal{Y}$-truncation, to obtain a kind of separated representation of $\Psi$. Complexity analysis and several challenging experiments, including harmonic oscillators, Gaussian barrier scattering, electron-electron scattering, and a Helium-like system, all of which satisfy the separable assumption, confirm that the proposed DLRA algorithm has significant advantages, achieving a reduction in computational effort by one to two orders of magnitude in both runtime and memory requirements compared to the full-grid approach. It is worth noting that, even in the absence of a predetermined low-rank structure for the solution, DLRA can still serve as a numerical scheme that balances efficiency and accuracy.

13.
Nature (Science) 2026-06-17

A blastoporal organizer in a ctenophore

In an iconic experiment in 1924, Hilde Mangold and Hans Spemann established that the dorsal blastopore lip of amphibian embryos functions as an organizer and induces a secondary body axis when transplanted into a host embryo1. This discovery demonstrated that specific embryonic regions can regulate embryonic patterning and lead to the establishment of an entire body axis. Subsequent studies have revealed that cnidarians, the sister group to Bilateria, also possess a blastoporal embryonic organizer2,3. However, the evolutionary origin of the organizer remains unclear. Here we report that the blastopore lip of the ctenophore Mnemiopsis leidyi, a member of the evolutionary sister group to all other metazoans4,5, exhibits organizer activity. We show that transplanted fragments of blastopore lip tissue from M. leidyi gastrula induce secondary pharynx and mouth formation. Moreover, transphyletic transplantation experiments show that the blastopore lip of M. leidyi leads to the generation of a secondary body axis in embryos of the cnidarian Nematostella vectensis. Organizer function in M. leidyi requires both β-catenin and TGFβ signalling, and the TGFβ-family ligands probably provide this inductive capacity. These findings reveal the deep homology of the blastoporal organizer in ctenophores, cnidarians and vertebrates, implying the ancestral organizer role of the blastopore lip. We propose that the emergence of the organizer was an essential innovation that facilitated the change from the temporal cell differentiation of unicellular relatives to the spatial cell differentiation of the first multicellular embryo. Experiments using the comb jelly Mnemiopsis leidyi and the sea anemone Nematostella vectensis reveal that the emergence of a core signalling pathway may have been a key innovation enabling the transition to multicellularity in animals.

14.
arXiv (CS.LG) 2026-06-12

Limits of spectral learning under noise

arXiv:2606.13067v1 Announce Type: new Abstract: Learning functional relationships from noisy data is a central problem in scientific inference. Spectral methods approximate unknown functions by expanding them in a basis and estimating the corresponding coefficients from data, but the stability of these coefficients under noise remains poorly understood. Here we study supervised regression with additive label noise using sparse spectral representations across multiple bases and dimensions. We show that noise induces a predictable drift in the learned coefficient vector whose magnitude depends on the effective number of active spectral modes. After whitening the empirical feature geometry, we derive a closed-form expression for the overlap between noisy and noiseless coefficient vectors, revealing a universal degradation curve governed by a single intrinsic noise scale. Numerical experiments across Fourier, Legendre, Bessel, and Haar bases confirm the theoretical prediction. The results demonstrate that spectral learning exhibits a fundamental noise threshold beyond which coefficient estimates become unstable, placing intrinsic limits on recovering functional structure from noisy data.

15.
medRxiv (Medicine) 2026-06-15

Longitudinal monitoring exposes correlated temporal protein variations in the female plasma proteome

The plasma proteome is a valuable resource for assessment of the physiological state of the donor. Containing hundreds of different proteins of variable concentrations, it displays substantial inter-donor differences in individual protein levels, making each plasma proteome highly donor-specific. Less is known about intra-donor variability in the plasma proteome over time, although such variations may even be more indicative of a changing physiological state. Here we assessed data obtained from the TIMES cohort, comprising 51 apparently healthy participants monitored monthly over 12 months, focusing especially on temporal variations in blood protein levels. Most strikingly, we observed that several women in this cohort revealed strongly correlated temporal variations in their plasma proteome, including most notably PZP, SHBG, FETUB, AGT, SERPINA6, SERPINA7, CP, APOL1 and KNG1, with levels sometimes fluctuating by more than 20-fold. In contrast, such variations were absent in men. Some of the fluctuating proteins have been known to be hormone-regulated (e.g., PZP, SHBG), but for others this was not yet fully clear. Through the tight co-variation observed for these proteins in the plasma proteome of women, we can conclude that all these proteins are similarly hormone regulated. The findings reported here not only corroborate previous studies showing estrogen-dependent regulation of several plasma proteins, but also extend this category to include also CP, APOL1, and KNG1. As these latter have been often proposed as candidate biomarkers, they should be validated in sex-balanced cohorts and interpreted with caution, especially in large-scale plasma proteomics studies wherein often only one or a few sampling time points are measured per donor.

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

Deployment-Centered Evaluation: Predicting Query-Level Rejection Risk in a Clinical LLM System

arXiv:2606.12702v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly integrated into clinical systems, making it essential to evaluate the real-world utility of these systems. However, static benchmarks tend to measure correctness rather than user acceptance, aggregate performance across queries, and require densely annotated datasets – leading to major blind spots for evaluating clinical systems. In this work, we perform a deployment-centered evaluation of an LLM system embedded within electronic health records at an academic medical center, where user feedback is sparse but closely reflects the deployment conditions. Specifically, we train a pre-response classifier that estimates the risk that a future interaction will result in the user rejecting the LLM response, based on query content and deployment-specific context available before generation. We conduct a prospective analysis of our model over 4.5 months of user feedback, finding that our prediction model achieves an AUROC of 0.719. Further, we estimate the benefit of such predictions in two downstream use cases (guardrail triggering and abstention). Our key conceptual insight is that making use of deployment-specific context (i.e., the provider type, department name, language model used for response), as opposed to only query content, improves the ability to predict whether the user will reject the system output. Altogether, our empirical case study demonstrates the feasibility of predicting user rejection using deployment-specific context, opening the door to targeted guardrails.

17.
arXiv (CS.CL) 2026-06-24

WAND: Windowed Attention and Knowledge Distillation for Efficient Autoregressive Text-to-Speech Models

Recent decoder-only autoregressive text-to-speech (AR-TTS) models produce high-fidelity speech, but their memory and compute costs scale quadratically with sequence length due to full self-attention. In this paper, we propose WAND, Windowed Attention and Knowledge Distillation, a framework that adapts pretrained AR-TTS models to operate with constant computational and memory complexity. WAND separates the attention mechanism into two: persistent global attention over conditioning tokens and local sliding-window attention over generated tokens. To stabilize fine-tuning, we employ a curriculum learning strategy that progressively tightens the attention window. We further utilize knowledge distillation from a full-attention teacher to recover high-fidelity synthesis quality with high data efficiency. Evaluated on three modern AR-TTS models, WAND preserves the original quality while achieving up to 66.2% KV cache memory reduction and length-invariant, near-constant per-step latency.

18.
arXiv (CS.CL) 2026-06-19

CREDENCE: Claim Reduction for Decomposition & Enhanced Credibility – Semantic Metrics and Convergence Analysis

Decomposing compound sentences into atomic, verifiable claims is a prerequisite for reliable automated fact-checking. Prior work has relied on token-overlap (Jaccard) metrics that systematically underestimate decomposition quality for paraphrastic claims, and has lacked formal termination analysis for the repair loop. We present Credence, a revised claim decomposition and evaluation framework addressing both shortcomings. Our contributions are: (1) Semantic-F1: we use BGE-large cosine similarity fidelity metric that resolves Jaccard's penalisation and improves downstream fact-checking accuracy; (2) Convergence theorems: we formally characterise four properties of the repair pipeline, establishing that rule-based repair is monotone and finitely terminating under an oracle parser assumption; LLM-based self-repair is provably non-monotone and requires an early-exit guard; (3) Three evaluation benchmarks spanning social-media, encyclopaedic, and news domains for cross-domain generalisation measurement; (4) Multi-model benchmarking across four decomposer models (3.8B-12B) and a closed API model. Experiments on SocialClaimSplit, WikiSplitBench, and ClaimDecompBench show that Semantic-F1 outperforms Jaccard-F1 by +15-32pp. EPR ranges from 0.94 to 1.00 on SocialClaimSplit and WikiSplitBench, while ClaimDecompBench includes lower base EPR cases (down to 0.824) due to harder news-domain constructions, and rule-repair reduces the Atomicity Violation Rate (AVR) by 47-100% relative to the base model without degrading fidelity.

19.
arXiv (quant-ph) 2026-06-16

Finite-Dimensional Type I von Neumann Algebras in PyTorch: A GPU-Accelerated Framework for Random Block-Diagonal Operators

arXiv:2606.15882v1 Announce Type: cross Abstract: We present \texttt{torch\_vn\_algebra}, an open-source Python library built on PyTorch for numerical experiments with finite-dimensional Type I von Neumann algebras (direct sums of matrix algebras). The library provides: $\bullet$ a compact batched tensor representation $(B,C,k_{\max},k_{\max})$ that handles both Monte Carlo samples and multiple direct summands; $\bullet$ lazy evaluation of operators to avoid unnecessary memory allocation; $\bullet$ generation of random operators with arbitrary eigenvalue distributions (user-provided samplers) and various unitary ensembles (Haar, $\mathrm{SU}(n)$, COE, CSE, diagonal phases); $\bullet$ functional calculus via SVD (absolute value, square root, inverse, entropy) and a hybrid method for extreme eigenvalues (exact diagonalisation for $k_{\max}\le256$, otherwise power iteration); $\bullet$ three trace functionals (blunt, normalised subspace trace, and the von Neumann tracial state); $\bullet$ GPU-accelerated batched linear algebra for moderate-scale Monte Carlo studies (e.g., $2\times10^4$ samples of $100\times100$ operators). The library is validated against analytical expectations (Haar moments, trace properties). Performance benchmarks on a Tesla P100 GPU are presented and discussed. Limitations and future work are outlined. The code is open-source.

20.
arXiv (CS.LG) 2026-06-17

Domain-Validity-Gated Metamorphic Testing of Scientific ML Surrogates

arXiv:2606.17529v1 Announce Type: cross Abstract: Scientific machine-learning (SciML) surrogates approximate expensive simulations, but exact expected outputs for arbitrary inputs are unavailable (the oracle problem). Metamorphic testing checks relations across executions, yet a candidate relation is not automatically valid: its preconditions, output mapping, and the numerical floor of the scoring operator determine whether a violation is meaningful. We study how candidate metamorphic relations (MRs) can be screened for domain validity and turned into executable, oracle-free test assets for SciML surrogates. We propose (i) a domain-validity rubric that admits a candidate only when its tolerance dominates the operator's numerical floor and its preconditions hold; (ii) an MR-card executable-asset format recording source cases, transformations, metrics, tolerances, and typed relation-level verdicts; and (iii) a case-study protocol on MeshGraphNets cylinder-flow surrogates, with a claim ledger binding every result to a tracked artifact. On a MeshGraphNets checkpoint, node permutation holds to machine precision, mirror-y is a bounded out-of-distribution stress finding rather than an exact symmetry, and absolute conservation stays deferred while a reference-relative guard passes. The same readings hold across held-out trajectories, a checkpoint roster, three further architectures, and PhysicsNeMo. On a second CFD task (compressible airfoil) the predicate instead rejects incompressible continuity on physical grounds, showing it reasons about domain validity rather than running a fixed checklist. On a second PDE family, FNO Burgers and heat surrogates run full admit/reject/execute verdicts. The evidence spans two CFD tasks and a second PDE family, supporting a validity-aware bridge from candidate MRs to auditable SciML test assets that separates model-level violations from out-of-domain applications.

21.
arXiv (CS.LG) 2026-06-19

Linear Mode Connectivity under Data Shifts for Deep Ensembles of Image Classifiers

arXiv:2511.04514v2 Announce Type: replace Abstract: The phenomenon of linear mode connectivity (LMC) links several aspects of deep learning, including training stability under noisy stochastic gradients, the smoothness and generalization of local minima (basins), the similarity and functional diversity of sampled models, and architectural effects on data processing. In this work, we experimentally study LMC under data shifts and identify conditions that mitigate their impact. We interpret data shifts as an additional source of stochastic gradient noise, which can be reduced through small learning rates and large batch sizes. These parameters influence whether models converge to the same local minimum or to regions of the loss landscape with varying smoothness and generalization. Although models sampled via LMC tend to make similar errors more frequently than those converging to different basins, the benefit of LMC lies in balancing training efficiency against the gains achieved from larger, more diverse ensembles. Code and supplementary materials are available at https://github.com/DLR-KI/LMC. This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible.

22.
arXiv (CS.AI) 2026-06-17

ASTEROID: A Spatiotemporal Information Transformer for Forecasting Multi-Step Time Series of Molecular Dynamics

arXiv:2606.17668v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulation is computationally demanding, particularly for large-scale systems requiring long-term analysis. Accurate forecast of the outcomes of a MD simulation is not only an attractive scientific challenge but also has substantial practical value. In this work, we developed a data-driven framework, termed ASTEROID (Advanced Spatiotemporal TransformER fOr Inferring Dynamics), that can directly predict multi-step atomic coordinates, avoiding conventional iterative integration. For this purpose, our ASTEROID reformulates MD trajectories as high-dimensional spatiotemporal sequences and integrates the Spatiotemporal Information (STI) Transformation equation into a Transformer architecture. The core innovation of ASTEROID lies in its ability to model multiscale spatiotemporal dependencies. In particular, for spatial dependencies, a local-global self-attention mechanism captures both short- and long-range interactions. For temporal dependencies, an encoder-decoder structure integrates global context with autoregressive forecasting. ASTEROID was evaluated on several quantum-mechanics derived molecular datasets. Our results indicate that ASTEROID achieved not only a higher level of accuracy in multi-step prediction than existing methods on various benchmarks, but also significantly reduced computational cost of conventional MD simulation. Moreover, the model supports iterative multi-step forecasting over an extended time scale. This work establishes a robust and generalizable data-driven paradigm for accelerating MD simulations.

23.
arXiv (CS.LG) 2026-06-18

Unsupervised Diffusion Solver for Combinatorial Optimization via Combinatorial Adjoint Matching

arXiv:2605.30920v2 Announce Type: replace Abstract: Diffusion-based neural solvers have shown strong promise for combinatorial optimization (CO), but existing methods typically rely on supervised training with large collections of near-optimal solutions. In this work, we extend adjoint-based trajectory optimization methods to discrete combinatorial domains. We formulate diffusion-based CO as a stochastic control problem over Continuous-Time Markov Chains and introduce discrete adjoint dynamics for propagating optimization signals through discrete generative trajectories. Building on this formulation, we propose Combinatorial Adjoint Matching (CAM), an unsupervised training framework for discrete diffusion solvers with structured and low-variance trajectory-level optimization signals. Empirically, CAM consistently outperforms existing unsupervised diffusion baselines and achieves performance competitive with strong supervised diffusion solvers and even traditional solvers across diverse combinatorial optimization problems. Our code is available at https://github.com/Shengyu-Feng/CAM.

24.
arXiv (CS.CL) 2026-06-16

SHARD: Safe and Helpful Alignment via Self-Reframing Distillation

Large language models often struggle with sensitive prompts. They may refuse outright, provide generic safety boilerplate, or fail to address the user's legitimate informational needs that can be answered safely. We introduce SHARD, a self-reframing distillation method to improve safe-helpfulness. It first rewrites sensitive prompts to surface benign intent using philosophical guidelines, then reframes its original responses into safe, more helpful ones, and finally fine-tunes the model on its self-reframed responses. Across DNA and the English subset of LINGUASAFE, SHARD improves helpfulness for most model families while preserving safety. It also remains competitive with distillation from a larger teacher model, suggesting that models can internalize safe and helpful behavior elicited from their own. Warning: This paper contains content that may be offensive or harmful.

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

Multi-Token Residual Prediction

arXiv:2605.18817v2 Announce Type: replace Abstract: Diffusion Language Models (DLMs) generate text by iteratively denoising masked token sequences, offering a tradeoff between parallelism and quality compared to autoregressive models. In current practice, the number of tokens decoded per step is controlled by a confidence threshold, and quality degrades monotonically as more tokens are denoised per step. We introduce Multi-token Residual Prediction (MRP), a lightweight module that enables dependency-aware multi-token denoising within a single backbone forward pass. MRP exploits a key property of the denoising process: the logit distributions at adjacent denoising steps are remarkably similar. Rather than running the backbone a second time to obtain the next-step logits, MRP predicts the residual between steps from the backbone's hidden states, effectively denoising more tokens per backbone forward at a fraction of the cost. We apply MRP across the two operating regimes of DLM decoding. In the high-quality-low-throughput static denoising regime, MRP serves as a drafter for speculative decoding: its proposals are verified against the backbone, yielding lossless acceleration of up to 1.4x in SGLang. In the low-quality-high-throughput dynamic denoising regime, MRP instead drives a remasking scheme that revokes over-eager reveals, recovering most of the accuracy lost to aggressive low-threshold decoding and improving accuracy by up to 22.6 points on code generation task HumanEval and 17.7 points on reasoning task GSM8K.