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01.
arXiv (CS.LG) 2026-06-17

Asynchronous Decentralized Federated Learning over Lossy Wireless Links via Reception- and Age-Aware Aggregation

arXiv:2606.10774v2 Announce Type: replace Abstract: Decentralized Federated Learning(DFL) enables collaborative model training across wireless edge nodes, including IoT deployments, autonomous vehicles, UAV swarms, and satellite constellations. Operating over lossy wireless links under constraints, these systems cannot rely on retransmissions, so model parameters must be accepted as partial chunks, leading to two key failure modes, which are selection bias, where poor-quality links are systematically under-represented in gossip aggregation, and update staleness, where asynchronous nodes contribute outdated models. We prove that classical gossip aggregation introduces irreducible selection bias proportional to the link-loss rate. We propose DFL-AA (Decentralized Federated Learning with Adaptive AoI-weighted Aggregation), which corrects selection bias using Inverse Probability Weighting (IPW) with online channel estimation and mitigates staleness via Age-of-Information (AoI) decay without requiring a global clock. We prove that DFL-AA removes link-quality distortion in expectation and consistently outperforms state-of-the-art baselines across varying loss rates and heterogeneous channel conditions on fixed directed topologies.

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

Stringalign: Moving beyond summary statistics with a transparent Unicode-aware tool for evaluating automatic transcription models

Comparing text strings is crucial when evaluating and understanding the performance of various text processing tasks such as document recognition and audio transcription. With an increasingly complex landscape of AI-based handwritten text recognition (HTR), optical character recognition (OCR) and automatic speech recognition (ASR) models, there is a need for tools that facilitate evaluation in a flexible and reproducible way. This paper presents Stringalign, a Python library designed to simplify the evaluation process for automatic transcription projects and facilitate transparent evaluation. Stringalign's tools to examine and visualise both the rate of errors and the types of errors a model makes, give insights into possible improvements and help inform model selection for a particular task. Widely used string comparison metrics, such as the character and word error rates (CER and WER), although useful, can be ambiguous due to varying definitions of what constitutes a character and a word. Stringalign addresses this challenge by ensuring all preprocessing (i.e. normalisation and tokenisation) is transparent and easily replicable, and by providing tools to move beyond summary statistics and analyse common model errors. Moreover, Stringalign adheres to FAIR (Findable, Accessible, Interoperable, and Reusable) principles for research software while staying lightweight and easy to adapt into researchers existing workflows. In this paper, we discuss challenges with character and word level string comparisons and show through examples that where existing tools can yield opaque and sometimes confusing results, Stringalign provides an easy-to-use and unambiguous alternative.

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

A Gradient-based Causal Discovery Framework with Applications to Complex Industrial Processes

arXiv:2507.11178v3 Announce Type: replace-cross Abstract: With the advancement of deep learning technologies, various neural network-based Granger causality models have been proposed. Although these models have demonstrated notable improvements, several limitations remain. Most existing approaches adopt the component-wise architecture, necessitating the construction of a separate model for each time series, which results in substantial computational costs. In addition, imposing the sparsity-inducing penalty on the first-layer weights of the neural network to extract causal relationships weakens the model's ability to capture complex interactions. To address these limitations, we propose Gradient Regularization-based Neural Granger Causality (GRNGC), which requires only one time series prediction model and applies $L_{1}$ regularization to the gradient between model's input and output to infer Granger causality. Moreover, GRNGC is not tied to a specific time series forecasting model and can be implemented with diverse architectures such as KAN, MLP, and LSTM, offering enhanced flexibility. Numerical simulations on DREAM, Lorenz-96, fMRI BOLD, and CausalTime show that GRNGC outperforms existing baselines and significantly reduces computational overhead. Meanwhile, experiments on real-world DNA, Yeast, HeLa, and bladder urothelial carcinoma datasets further validate the model's effectiveness in reconstructing gene regulatory networks.

04.
arXiv (CS.AI) 2026-06-16

CoffeeBench: Benchmarking Long-Horizon LLM Agents in Heterogeneous Multi-Agent Economies

arXiv:2606.16613v1 Announce Type: new Abstract: As LLM agents become capable of increasingly long-horizon tasks, evaluating their performance in economic systems is becoming increasingly important. Unlike existing benchmarks that primarily evaluate a single agent interacting with a passive environment, economic systems are inherently multi-agent, requiring autonomous agents to communicate, negotiate, and transact while pursuing their own objectives over extended periods. We introduce CoffeeBench, a benchmark for evaluating LLM agents in a long-horizon multi-agent economy composed of heterogeneous firms. In CoffeeBench, two farmers, two roasters, and two retailers autonomously operate their businesses over a 90-day simulation, each seeking to maximize cumulative net income through communication and transactions while managing cash, inventory, and pricing. The evaluated model controls one coffee roaster, while the remaining firms are controlled by fixed reference agents. Across several recent open-weight and proprietary LLMs, all models outperform a passive baseline that takes no actions, with most achieving positive net income. Analysis of agent behavior reveals substantial differences in long-horizon economic interaction: higher-performing models communicate more actively with other firms, whereas Claude~Haiku~4.5 exhibits an idle-drift failure mode, repeatedly choosing inaction despite producing coherent assessments and plans. We release our code and agent trajectories to support future research.

05.
arXiv (CS.CL) 2026-06-11

UR-BERT: Scaling Text Encoders for Massively Multilingual TTS Through Universal Romanization and Speech Token Prediction

We propose UR-BERT, a Romanized transcription-based text-to-speech (TTS) encoder for massively multilingual TTS systems. Conventional grapheme-to-phoneme (G2P)-based approaches are limited to around 100 languages due to the availability of reliable G2P resources. In contrast, UR-BERT scales to 495 languages by unifying diverse writing systems into a shared Romanization representation. To further enhance phonetic fidelity and text-speech alignment, we introduce a speech token prediction objective during training, which encourages the encoder to learn speech-aware phonetic representations in a data-efficient manner. Experiments show that TTS systems built on UR-BERT consistently outperform recent text encoder baselines across a wide range of languages and resource conditions, and demonstrate strong generalization to unseen languages.

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

PACT: Preserving Anchored Cores in Task-vectors for Model Merging

arXiv:2606.18627v1 Announce Type: new Abstract: Model merging has emerged as a training-free alternative to multi-task learning, aiming to combine multiple task-specific fine-tuned models into a single multi-task model. Most existing model merging approaches follow the Task Arithmetic paradigm, which decomposes fine-tuned weights into pre-trained parameters and task vectors, and performs merging exclusively in the task-vector space. The effectiveness of this paradigm implicitly relies on the assumption that task-specific knowledge is encoded solely within task vectors. We argue that this assumption generally does not hold due to the intrinsic task preferences of pre-trained models. Specifically, we identify Load-Bearing Wall (LBW) dimensions, namely some task-critical knowledge that remains embedded in the pre-trained weights rather than being fully transferred into task vectors. We characterize LBW dimensions from both scalar-weight and subspace perspectives, thereby covering the major paradigms of existing model merging methods. Our analysis reveals that, by ignoring LBW dimensions, task-vector-based approaches fail to fully resolve task conflicts and may inadvertently damage task-specific knowledge encoded in the pre-trained model, leading to degradation. To address this issue, we propose PACT, which preserves the anchored task-specific cores (i.e., LBW dimensions) within task vectors by aligning their orthogonal complements with the subspace of the pre-trained weights. These aligned subspace components are then removed from the task vectors before applying existing model merging algorithms. Furthermore, we develop an efficient variant based on randomized SVD to improve scalability. PACT can be seamlessly integrated with existing methods. Extensive experiments across multiple benchmarks demonstrate that PACT consistently enhances mainstream model merging approaches and establishes new state-of-the-art performance.

07.
arXiv (CS.LG) 2026-06-17

Blind Recovery of Latent Domains via Unsupervised Symmetry Discovery

arXiv:2606.17782v1 Announce Type: new Abstract: Primary motivation in blind inverse problems is to recover signals of interest from corrupted observations without knowing the obfuscating mechanism. Blind deconvolution is a prominent approach when the corruption is convolutional, but it is not applicable when general linear transformations obfuscate the domain structure. In this work, we propose an unsupervised framework for recovering latent domains and signals by discovering symmetries of the data distribution. Our framework models observations as linear measurements of signals sampled from a latent random field, and optimizes a shallow group-convolutional network by imposing stationarity and locality regularization at the model output. The model learns a latent symmetry action and an appropriate filter, thereby mapping unstructured observations to a symmetry-based representation that reveals latent signals. Experiments on stochastic processes, Ising models, shuffled and bit-scrambled images, and neural recordings show that the method recovers latent domains and signals from unstructured observations, suggesting symmetry discovery as a new direction for unsupervised structure learning and blind inverse problems.

08.
arXiv (CS.AI) 2026-06-19

FAPO: Fully Autonomous Prompt Optimization of Multi-Step LLM Pipelines

arXiv:2606.19605v1 Announce Type: cross Abstract: Multi-step LLM pipelines fail through interactions among retrieval, reasoning, and formatting steps, so prompt-only optimization can miss bottlenecks in the chain. We present FAPO (Fully Autonomous Prompt Optimization), a framework that lets Claude Code optimize an LLM pipeline inside a standardized codebase. FAPO evaluates a pipeline, inspects intermediate steps, diagnoses failures, proposes scoped changes, and validates variants repeatedly to optimize against a score function. It first tries prompt edits and, only when prompt optimization appears insufficient, changes chain structure within the permitted scope when attribution identifies a structural bottleneck. Across six benchmarks and three task models, FAPO beats the baseline GEPA in 15 of 18 model-benchmark comparisons. In 11 model-benchmark comparisons, FAPO wins with non-overlapping mean $\pm$ trial-standard-deviation ranges, and the mean FAPO-GEPA gain is +14.1 pp. In the six HoVer and IFBench comparisons where prompt-first search escalated to structural changes, FAPO wins all six with a mean gain of +33.8 pp. FAPO also improves performance on security tasks: on CTIBench-RCM, a security CVE-to-CWE task, prompt-only FAPO lifts test accuracy by +4.0 pp on GPT-5, +7.1 pp on Foundation-Sec-8B-Instruct, and +2.0 pp on Foundation-Sec-8B-Reasoning. These results position FAPO as a state-of-the-art pipeline optimization technique for both general-purpose and security-focused tasks.

09.
arXiv (CS.LG) 2026-06-12

Generative Modeling of Bach-Style Symbolic Music: A Comparative Study of Autoregressive, Latent-Variable, and Adversarial Approaches

arXiv:2606.13626v1 Announce Type: cross Abstract: We study generative modeling of Bach-style symbolic piano music using a shared MIDI corpus and three model families: autoregressive LSTMs with attention, latent-variable models including recurrent VAEs and vector-quantized VAEs, and generative adversarial networks. We compare their ability to model polyphonic note sequences, learn useful latent representations, and generate stylistically coherent compositions. Our experiments show that the autoregressive LSTM with attention produces the most musically coherent samples, while vector quantization helps mitigate posterior collapse and yields more structured outputs than conventional recurrent VAEs. The adversarial approach captures local pitch patterns but remains difficult to train and generalizes less reliably to Bach's style. These results highlight the relative strengths and failure modes of autoregressive, latent-variable, and adversarial approaches for symbolic music generation.

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

ARB4WM: An Adversarial Robustness Benchmark for World Models in Continuous Control

arXiv:2606.16605v1 Announce Type: new Abstract: World models are widely used in robotic and agentic engineering control systems due to their ability to learn latent dynamics for planning and decision-making. As these systems are increasingly deployed in safety-critical settings, understanding their robustness under adversarial conditions has become essential. However, existing evaluations lack a unified benchmark for testing adversarial threats across the policy, value, and latent-dynamics levels of world-model agents. To fill this gap, we present ARB4WM, a unified evaluation framework for pre-deployment robustness and risk assessment of world-model agents under visual perturbations. ARB4WM defines five white-box loss objectives across these three levels and studies their effects when combined with single-step or multi-step perturbation strategies and temporal attack modes, including full-frame, half-sequence, and sparse-frame exposure. Specifically, we evaluate four Dreamer-style agents across 20 tasks from MetaWorld and the DeepMind Control Suite under different loss objectives, perturbation strategies, and temporal attack modes. Results show that attacks targeting value estimation, latent representations, and RSSM dynamics can be as damaging as direct policy disruption, and that early or frequent perturbations are especially harmful, while input-level defenses provide limited recovery under adaptive attacks. These findings suggest that safety, risk, and reliability assessment for world models should cover multiple component-oriented attack objectives and temporal exposure protocols rather than relying solely on action-space robustness. Source code is available at https://github.com/zaoanguai/ARB4WM.

11.
arXiv (CS.LG) 2026-06-18

P-K-GCN: Physics-augmented Koopman-enhanced Graph Convolutional Network for Deep Spatiotemporal Super-resolution

arXiv:2606.19303v1 Announce Type: new Abstract: High-fidelity simulation of spatiotemporal dynamics is computationally prohibitive, necessitating efficient super-resolution techniques to reconstruct high-resolution data from coarse-grained inputs. Traditional data-driven methods often lack physical constraints, and simple physics-informed learning struggles with irregular spatial geometries and intricately evolving temporal dynamics. To tackle these challenges, we propose a Physics-augmented Koopman-enhanced Graph Convolutional Network (P-K-GCN) for spatiotemporal super-resolution on irregular geometries. Specifically, a continuous spline-based GCN is first designed to extract spatial dependencies directly from coarse graph, and Koopman operator theory is incorporated to project the nonlinear dynamics into a compact latent space where temporal progression is linearized. Second, we augment the optimization objective with a physics-based loss to force the data-driven reconstructions to adhere to physical laws for improving predictive fidelity and robustness. Finally, we provide a rigorous theoretical analysis, establishing that the physics augmentation and Koopman regularization mathematically guarantees a reduction in super-resolution error by diminishing Rademacher complexity and tightening generalization bounds. We evaluate our framework on reconstructing spatially high-resolution cardiac electrodynamics across a 3D heart geometry from sparse low-resolution measurements. Numerical experiments demonstrate that our method achieves superior accuracy compared to baseline models.

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

SPICE: Synergy and Partial Information Based Curriculum Evolution

arXiv:2606.16639v1 Announce Type: new Abstract: Multimodal learning exploits complementary information across heterogeneous modalities. The informativeness of each modality can vary widely across samples and training stages. Existing multimodal curriculum learning strategies often assume that the relative complexity of samples remains unchanged throughout training and therefore cannot adapt to model evolution. We propose SPICE (Synergy and Partial Information based Curriculum Evolution), a novel progressive curriculum framework for multimodal interaction learning. Guided by Partial Information Decomposition (PID) theory, our approach decomposes multimodal interactions into redundant, unique, and synergistic information components, enabling an interpretable and dynamic characterization of sample complexity. Building on this decomposition, we design a progressive curriculum that evolves throughout training, allowing the model to transition from learning shared cross-modal cues to modality-specific patterns and, finally, to complex synergistic interactions. Adapting to model evolution, sample ordering is refined in real-time using PID information estimates derived from unimodal and multimodal predictions. Experiments across multiple multimodal benchmarks demonstrate consistent improvements over conventional training and state-of-the-art baselines, highlighting the effectiveness of PID information decomposition and adaptive sample ordering for multimodal curriculum learning.

13.
arXiv (CS.AI) 2026-06-17

Position: Modular Memory is the Key to Continual Learning Agents

arXiv:2603.01761v2 Announce Type: replace-cross Abstract: Foundation models have transformed machine learning through large-scale pretraining and increased test-time compute. Despite surpassing human performance in several domains, these models remain fundamentally limited in continuous operation, experience accumulation, and personalization, capabilities that are central to adaptive intelligence. While continual learning research has long targeted these goals, its historical focus on in-weight learning (IWL), i.e., updating a single model's parameters to absorb new knowledge, has rendered catastrophic forgetting a persistent challenge. Our position is that combining the strengths of In-Weight Learning (IWL) and the newly emerged capabilities of In-Context Learning (ICL) through the design of modular memory is the missing piece for continual adaptation at scale. We outline a conceptual framework for modular memory-centric architectures that leverage ICL for rapid adaptation and knowledge accumulation, and IWL for stable updates to model capabilities, charting a practical roadmap toward continually learning agents.

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

From Frames to Temporal Graphs: In-Context Egocentric Action Recognition with Vision-Language Models

Action reasoning in egocentric video requires capturing fine-grained transitions of hand-object interactions, a task where general-purpose Vision-Language Models (VLMs) often struggle when operating directly on raw pixels. We propose to decouple visual perception from symbolic reasoning by converting videos into Temporal Action Graphs. In a multi-stage prompting pipeline, we first generate dense natural language narratives over short temporal windows as a semantic bottleneck, then formalize them into structured, open-vocabulary graph representations. On the EGTEA and Epic-Kitchens-100 datasets, the symbolic representation unlocks efficient in-context learning: few-shot graph demonstrations yield substantial accuracy gains over zero-shot frame and graph-based inference alike. Even in the zero-shot setting, graph-based reasoning remains competitive with pixel-based inference despite potential pretraining contamination favoring the latter. Across 11 open-weight VLMs from 6 model families ranging from 2B to 235B parameters, our findings indicate that current VLMs are more effective as symbolic reasoners than as direct visual observers. By projecting video into the language domain, we provide a scalable, fine-tuning-free alternative to end-to-end approaches that better leverages these models' latent reasoning strengths. The code will be made public.

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

JGRA: Jacobian Geometry Robustness Assessment in NISQ Noise-Aware Quantum Neural Networks

arXiv:2606.09964v2 Announce Type: replace-cross Abstract: The NISQ era places stringent constraints on quantum computation, where noise and decoherence fundamentally limit performance. In classical deep learning, model robustness and resilience to perturbations are well studied: deep neural networks (DNNs) maintain high performance despite pruning, noise injection, and structural perturbations due to inherent redundancy in their representations. A central challenge in quantum machine learning is to transfer this notion of robustness to quantum neural networks (QNNs) under realistic NISQ noise. While classical deep learning exhibits robustness through structural redundancy, analogous principles for QNNs remain underdeveloped. We propose JGRA: a framework for assessing robustness in noise-aware QNNs via Jacobian geometry, capturing model sensitivity to parameter perturbations induced by noise. Our method includes entropy-matched noise calibration, noise-aware training, and noise-conditioned Jacobian extraction, yielding geometric descriptors that link clean-regime structure to noisy inference behaviour. We also empirically demonstrate that these descriptors encode predictive information about robustness under unseen noise.

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

MUZZLE: Adaptive Agentic Red-Teaming of Web Agents Against Indirect Prompt Injection Attacks

arXiv:2602.09222v2 Announce Type: replace-cross Abstract: Large language model (LLM) based web agents are increasingly deployed to automate complex online tasks by directly interacting with web sites and performing actions on users' behalf. While these agents offer powerful capabilities, their design exposes them to indirect prompt injection attacks embedded in untrusted web content, enabling adversaries to hijack agent behavior and violate user intent. Despite growing awareness of this threat, existing evaluations rely on fixed attack templates, manually selected injection surfaces, or narrowly scoped scenarios, limiting their ability to capture realistic, adaptive attacks encountered in practice. We present MUZZLE, an automated agentic framework for evaluating the security of web agents against indirect prompt injection attacks. MUZZLE utilizes the agent's trajectories to automatically identify high-salience injection surfaces, and adaptively generate context-aware malicious instructions that target violations of confidentiality, integrity, and availability. Unlike prior approaches, MUZZLE adapts its attack strategy based on the agent's observed execution trajectory and iteratively refines attacks using feedback from failed executions. We evaluate MUZZLE across diverse web applications, user tasks, and agent configurations, demonstrating its ability to automatically and adaptively assess the security of web agents with minimal human intervention. Our results show that MUZZLE effectively discovers 44 new attacks on 4 web applications with 10 adversarial objectives that violate confidentiality, availability, or privacy properties across different LLMs and agent scaffolds. MUZZLE also identifies novel attack strategies, including 3 cross-application prompt injection attacks and an agent-tailored phishing scenario.

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

Reverse Flow Matching: A Unified Framework for Online Reinforcement Learning with Diffusion and Flow Policies

arXiv:2601.08136v2 Announce Type: replace Abstract: Diffusion and flow policies are gaining prominence in online reinforcement learning (RL) due to their expressive power, yet training them efficiently remains a critical challenge. A fundamental difficulty that distinguishes online RL from standard generative modeling is the lack of direct samples from the target Boltzmann distribution defined by the Q-function. To address this, two seemingly distinct families of methods have been proposed for diffusion policies: a noise-expectation family, which uses a weighted average of noise as the training target, and a gradient-expectation family, which employs a weighted average of Q-function gradients. However, it remains unclear how these objectives are formally related, or whether they can be synthesized into a more general formulation. In this paper, we propose a unified framework, reverse flow matching (RFM), which rigorously addresses the problem of training diffusion and flow models without direct target samples. By adopting a reverse inferential perspective, we formulate the training target as a posterior mean estimation problem given an intermediate noisy sample. Crucially, we introduce Langevin Stein operators to construct zero-mean control variates, deriving a general class of estimators that share the same expectation. We show that existing noise-expectation and gradient-expectation methods are simply two specific instances within this broader class. This unified view yields two key advancements: it extends the capability of targeting Boltzmann distributions from diffusion to flow policies, and it enables the principled combination of Q-value and Q-gradient information to form an effective estimator, thereby improving training efficiency and stability. We instantiate RFM to train a flow policy in online RL and demonstrate improved performance on continuous-control benchmarks compared to diffusion policy baselines.

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

AI4SE and SE4AI Exploration: A Decade Looking Back and Forward

arXiv:2606.19630v1 Announce Type: new Abstract: The March 2020 INCOSE INSIGHT special issue on AI and Systems Engineering (SE) became the most downloaded issue in the publication's history and launched a research community that now draws over 250 registrants to its annual workshop. In this article, we trace the progress in AI and SE across three phases (labeled here foundational, applied, and LLM inflection) based on the authors' reading of the field's core papers, and describe our opinions of where the community has converged and where critical gaps remain. Separately, a human-AI agreement literature review leveraging both human expertise and six AI models was performed to assess the relevance of 1,712 INCOSE INSIGHT articles and 889 SERC publications. The results identify five critical research gaps and offer guidance for practitioners navigating AI adoption, assurance, and workforce transformation in SE. We share the agreement data and the AI4SE/SE4AI Explorer web application so readers can compare their own relevance judgments with the human and AI raters.

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

Integrating Multi-Label Classification and Generative AI for Scalable Analysis of User Feedback

arXiv:2601.23018v1 Announce Type: cross Abstract: In highly competitive software markets, user experience (UX) evaluation is crucial for ensuring software quality and fostering long-term product success. Such UX evaluations typically combine quantitative metrics from standardized questionnaires with qualitative feedback collected through open-ended questions. While open-ended feedback offers valuable insights for improvement and helps explain quantitative results, analyzing large volumes of user comments is challenging and time-consuming. In this paper, we present techniques developed during a long-term UX measurement project at a major software company to efficiently process and interpret extensive volumes of user comments. To provide a high-level overview of the collected comments, we employ a supervised machine learning approach that assigns meaningful, pre-defined topic labels to each comment. Additionally, we demonstrate how generative AI (GenAI) can be leveraged to create concise and informative summaries of user feedback, facilitating effective communication of findings to the organization and especially upper management. Finally, we investigate whether the sentiment expressed in user comments can serve as an indicator for overall product satisfaction. Our results show that sentiment analysis alone does not reliably reflect user satisfaction. Instead, product satisfaction needs to be assessed explicitly in surveys to measure the user's perception of the product.

20.
arXiv (quant-ph) 2026-06-19

Quantum-Accelerated Self-Consistent Field: A Hybrid Algorithm

arXiv:2606.20176v1 Announce Type: new Abstract: We present the Grover adaptive search self-consistent field (GAS-SCF) algorithm. GAS-SCF leverages quantum arithmetic to construct an efficient oracle that marks target states (Fock states) which improve upon some initial classical energy estimate. Amplitude amplification then increases the probability of measuring these states. This approach offers a theoretical quadratic speed-up for the optimization problem encountered in SCF quantum chemistry and establishes a baseline against which structured optimization algorithms, such as QAOA and DQI may be compared. In this work, we classically simulate three examples as proofs of concept of the algorithm, the largest consisting of 26 qubits. We then extend our analysis to two larger systems, with O3 representing the largest case at 330 qubits. These examples are chosen to probe classically challenging SCF regimes. Achieving chemically relevant applications of GAS-SCF will require large-scale, fault-tolerant quantum hardware.

21.
arXiv (quant-ph) 2026-06-16

Information Is Not Physical: Possibility Spaces, Erasure, and the Structure of Unrealized Alternatives

arXiv:2606.15120v1 Announce Type: cross Abstract: The slogan ``information is physical,'' introduced by Rolf Landauer and developed through quantum information theory and black-hole thermodynamics, has achieved near-axiomatic status in modern physics. Yet the ontological status of information remains surprisingly underexamined: most discussions either reduce information to a form of energy or treat it as a purely mathematical object. This paper proposes a third position. I argue that information is neither a physical substance nor a free-floating abstraction, but rather the structure of physically realizable alternatives – a counterfactual structure that a physical system instantiates in virtue of the possibility space available to it. Building on Shannon's combinatorial definition, the Landauer principle, the no-cloning theorem, and the black-hole information paradox, I show that the informational content of any physical event is constituted by the set of outcomes that could have occurred but did not. This counterfactual reading dissolves several persistent confusions: it explains why erasing information dissipates heat without making information ``material,'' why quantum superposition is informationally richer than any classical mixture, and why information loss in black holes is physically significant beyond mere bookkeeping. The proposal sits within a structural-realist framework but departs from standard structural realism by locating the relevant structure in modal, not merely actual, relations. I conclude by sketching implications for the foundations of quantum mechanics, quantum gravity, and scientific ontology more broadly.

22.
bioRxiv (Bioinfo) 2026-06-10

ECMME: an atlas of selection pressures on the mammalian extracellular matrix reveals contrasting evolutionary dynamics

The extracellular matrix (ECM) is a fundamental metazoan innovation that provides structural support and regulatory cues essential for multicellular life. While core matrisome components are subject to strong functional constraints, their evolutionary dynamics at the molecular level remain incompletely characterized. Here, we present a comprehensive per-residue analysis of selection pressures across 272 human core matrisome proteins using high-quality orthologous sequences from up to 228 placental mammal species. We developed an automated pipeline integrating ortholog identification, codon-aware alignments, and site-specific selection analyses with the MEME and FUBAR methods from the HyPhy suite. Results reveal pervasive strong purifying selection across the matrisome, consistent with its structural and functional indispensability. This is accompanied by episodic positive selection and rarer pervasive positive selection, with collagens exhibiting significantly elevated episodic positive selection compared to glycoproteins and proteoglycans. To facilitate community access, we developed ECMME (ECM Molecular Evolution) browser, an intuitive open-access web resource that visualizes selection metrics plotted directly onto protein topologies. ECMME allows researchers to seamlessly browse and investigate the data, providing a powerful framework for interpreting functional sites. It is available online and requires no local installation or set-up (https://izzilab-ecmme.share.connect.posit.cloud/).

23.
bioRxiv (Bioinfo) 2026-06-10

APOSM: Pairwise preference learning improves generative small-molecule design

Small-molecule lead refinement is constrained by the cost of synthesizing and assaying candidates, making the surrogate models that prioritize compounds for experimental testing central to the design process. The reliability of such surrogates is limited by the noise and sparsity of screening measurements. We show that training the surrogate on pairwise comparisons between candidate molecules, rather than on absolute predicted scores, yields a substantially more reliable signal for active candidate selection in this regime. We develop APOSM, an active-learning algorithm that combines a fragment-based generator, a pairwise message-passing graph neural network surrogate, and probabilistic ranking inside a batched acquisition loop. On the Practical Molecular Optimization benchmark and a GPCR ligand rediscovery task, APOSM improves target attainment and sampling efficiency over unguided fragment-based optimization, the Graph-GA genetic algorithm, and a pointwise-regression ablation, with the largest gains on tasks where absolute scores are hardest to calibrate.

24.
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.

25.
arXiv (CS.AI) 2026-06-11

On the Geometry of On-Policy Distillation

arXiv:2606.07082v2 Announce Type: replace-cross Abstract: On-policy distillation (OPD) is increasingly used to improve large language model reasoning, but its training dynamics remain poorly understood. We characterize the trajectory of OPD updates in parameter space and compare it with supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR). A suite of parameter-space diagnostics consistently places OPD in a relaxed off-principal regime: compared with SFT, its updates affect fewer weights and avoid principal directions more strongly, while compared with RLVR, they remain less tightly constrained. Beyond this static localization, OPD exhibits subspace locking: its cumulative updates rapidly enter a narrow low-dimensional channel. Constraining training to the update subspace formed early in training preserves OPD performance but substantially degrades SFT, indicating that the locked subspace is functionally sufficient for OPD. Control experiments further show that sparsifying the update tokens and shifting rollout generation off-policy preserve the rank dynamics, whereas mixing the OPD objective with RLVR changes them. Overall, these results suggest that OPD is not merely an intermediate point between SFT and RLVR, but induces its own update geometry in parameter space.