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

A Reproducible Log-Driven AutoML Framework for Interpretable Pipeline Optimization in Healthcare Risk Prediction

arXiv:2605.21528v2 Announce Type: replace-cross Abstract: Accurate disease risk prediction is challenged by heterogeneous features, limited data, and class imbalance. This study presents yvsoucom-iterkit, a deterministic AutoML framework that models pipeline optimization as a configuration-level system with full reproducibility and traceable execution logs, enabling systematic analysis of component attribution, interactions, similarity, and cross-seed robustness. Experiments on the Pima Indians Diabetes and Stroke datasets across more than 18,000 pipeline configurations reveal a structured yet partially redundant search space, where performance is dominated by a small subset of interacting components. Ensemble models achieve stable performance, reaching a Weighted-F1 of 0.89 on Pima and 0.94 on Stroke. Macro-F1 reaches approximately 0.88 on Pima but drops to 0.6560 on Stroke due to severe imbalance. Cross-seed experiments show that ensembles reduce variance compared to single models. Friedman testing ($p < 0.05$) confirms significant ranking differences across configurations. Based on analysis of component attribution, interaction, and similarity, optimal configuration design reveals dataset-dependent behavior. For the Pima dataset, computational efficiency benefits from simplified search spaces where redundant components can be removed, with split ratio playing a key role. In contrast, the Stroke dataset requires enhanced imbalance-aware strategies, where RandomOverSampler improves Macro-F1 from 0.6560 to 0.6766. These findings demonstrate that effective AutoML optimization is achieved through optimal configuration design, where carefully constraining the search space to high-impact components can improve performance, stability, and interpretability while reducing unnecessary search complexity.

02.
medRxiv (Medicine) 2026-06-22

Early-life nutritional environment is associated with late-life cognition in the Health and Retirement Study, a pellagra epidemic natural experiment

Early-life exposures are important to several late-life health outcomes. We sought to study the effect of an in utero nutritional environment and its interaction with Alzheimer's disease (AD) genetic risk on late-life cognitive function. We used a natural experiment created by the pellagra epidemic, a nutritional disease caused by a vitamin B3 deficiency, to evaluate the association between in utero pellagra epidemic exposure and late-life cognitive function in the Health and Retirement Study (N = 18,285). We also evaluated whether the in utero exposure could modify the AD polygenic score's (PGS) effect on cognition. In utero pellagra epidemic exposure was significantly associated with cognition ({beta} = -0.025). However, these effects were not isolated to the prenatal period as exposure during childhood periods also had an effect. The interaction between the in utero exposure and the AD PGS was significant, where the genetic effect on cognition was amplified with increasing (progressively worse) in utero exposure levels. These associations imply that the early-life nutritional environment affects late-life cognitive function and that these effects can modify genetic risk.

03.
medRxiv (Medicine) 2026-06-15

Semantic Embeddings and the Peripheral Transcriptome in Ischemic Stroke: Connecting Molecular Signatures to NANDA-I Diagnoses

Objective: To construct and evaluate, in an exploratory manner, a pathophysiologic rationale link- ing biological pathways derived from the peripheral transcriptome in ischemic stroke (IS) to nursing diagnoses in the NANDA-I 2024-2026 taxonomy, while emphasizing that this association is not di- rect, deterministic, or automatically inferable from textual similarity with large language models (LLMs). Methods: A computational study was conducted using public secondary data from the Gene Ex- pression Omnibus series GSE16561, which includes 63 peripheral blood samples: 39 from indi- viduals with IS and 24 from healthy controls. The pipeline integrated transcriptomic analysis and functional enrichment, semantic mapping through ClinicalBERT embeddings, and mechanistic and clinical-conceptual judgment using Claude Sonnet 4.6 as a judge. The judgment stage was treated as the central interpretive layer, designed to mediate the transcriptome, pathophysiology, functional manifestation, and NANDA-I diagnosis. Results: The analysis identified a bimodal transcriptomic pattern, with activation of pathways re- lated to innate immunity and suppression of pathways related to adaptive immunity. Semantic map- ping generated 158 pathway-diagnosis pairs. The Spearman correlation between cosine similarity and the mechanistic score was negative and statistically significant (rho = -0.243; p = 2.09e-03), but weak in magnitude. This effect size indicates that semantic similarity explained less than 6% of the variance in mechanistic plausibility, reinforcing the insufficiency of embeddings as a stand- alone criterion. Of the 158 pairs, 14 were classified as high concordance, 8 as moderate, and 136 as divergent. Conclusion: The main value of this study lies in demonstrating that translating biological pathways into nursing diagnoses requires pathophysiologic, functional, and clinical-conceptual mediation. The prioritized pairs represent mechanistically plausible hypotheses for future research, without implying causality, direct clinical confirmation, or immediate care recommendations.

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

Reasoning Models Know What's Important, and Encode It in Their Activations

Language models often solve complex tasks by generating long reasoning chains, consisting of many steps with varying importance. While some steps are crucial for generating the final answer, others are removable. Determining which steps matter most, and why, remains an open question central to understanding how models process reasoning. We investigate if this question is best approached through model internals or through tokens of the reasoning chain itself. We find that model activations contain more information than tokens for identifying important reasoning steps. Crucially, by training probes on model activations to predict importance, we show that models encode an internal representation of step importance, even prior to the generation of subsequent steps. The internal representations of importance in different models yield high agreement on which steps are important. The representation is distributed across layers, and does not correlate with surface-level features, such as a step's relative position or its length. Our findings suggest that analyzing activations can reveal aspects of reasoning that surface-level approaches fundamentally miss, indicating that reasoning analyses should look into model internals.

05.
arXiv (quant-ph) 2026-06-24

Universal Dynamical Response to Slow Driving in Chaotic Systems

arXiv:2606.23810v1 Announce Type: cross Abstract: We propose a unified perspective on classical and quantum chaos based on the stability of a system's stationary states under slow driving. We probe this sensitivity via the system's susceptibility to the average protocol speed, which we call the ``speed-Fisher information," and relate it to irreversible entropy production in the system. We show that chaotic dynamics manifests as a divergence of the speed-Fisher information with the protocol time, and that this response is controlled by the perturbation's low-frequency spectral weight. This approach to chaos applies to both classical and quantum Hamiltonian systems, and naturally extends to non-Hamiltonian classical flows. We illustrate this framework with simple classical and quantum examples, along with a non-Hamiltonian flow that qualitatively exhibits analogous low-frequency spectral behavior.

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

Self-CTRL: Self-Consistency Training with Reinforcement Learning

arXiv:2606.18327v1 Announce Type: cross Abstract: Language models (LMs) that faithfully describe their own behavior can more easily be audited, understood, and trusted by users. This paper describes Self-Consistency Training with Reinforcement Learning (Self-CTRL), a method that optimizes for consistency between a LM's self-explanations and behavior on related inputs by updating explanations to better predict behavior or updating behavior to better match explanations. We apply our method in two domains. First, we study a formal probabilistic reasoning task in which LMs must learn to imitate a family of biased samplers and evaluated on their ability to report the associated biases. We find that consistency training improves the correlation between self-reported and behaviorally-measured latent biases from $R^2=0.24$ to $R^2=0.64$ on a set of held-out distributions, matching the generalization of direct ground-truth supervision. Second, we study a constitutional AI domain in which LMs must describe when they will refuse or comply with user requests. Here, Self-CTRL produces rules that faithfully describe the model's behavior on held-out requests, improving the refusal predictions of a third-party auditor model from $36\%$ to $92\%$. In the other direction, behavior updates improve alignment, reducing HarmBench failure rate from $15.0\%$ to $0.5\%$ without substantially increasing refusal on harmless prompts. By aligning explanations and behavior, our work provides a general recipe for training AI models to be safer, more transparent, and more controllable.

07.
arXiv (CS.AI) 2026-06-15

Application of Artificial Intelligence and Machine Learning in Libraries: A Systematic Review

arXiv:2112.04573v2 Announce Type: replace-cross Abstract: As the concept and implementation of cutting-edge technologies like artificial intelligence and machine learning has become relevant, academics, researchers and information professionals involve research in this area. The objective of this systematic literature review is to provide a synthesis of empirical studies exploring application of artificial intelligence and machine learning in libraries. To achieve the objectives of the study, a systematic literature review was conducted based on the original guidelines proposed by Kitchenham et al. (2009). Data was collected from Web of Science, Scopus, LISA and LISTA databases. Following the rigorous/ established selection process, a total of thirty-two articles were finally selected, reviewed and analyzed to summarize on the application of AI and ML domain and techniques which are most often used in libraries. Findings show that the current state of the AI and ML research that is relevant with the LIS domain mainly focuses on theoretical works. However, some researchers also emphasized on implementation projects or case studies. This study will provide a panoramic view of AI and ML in libraries for researchers, practitioners and educators for furthering the more technology-oriented approaches, and anticipating future innovation pathways.

08.
medRxiv (Medicine) 2026-06-17

County Year Informatics Model for Annual and Cumulative Unique Lung Cancer Screening Eligibility in Maryland, 2026 to 2045

Purpose: Population-level lung cancer screening programs require denominators that reflect age, smoking history, geography, and changing eligibility over time. We estimated annual prevalent and 20-year cumulative unique low-dose computed tomography screening eligibility for Maryland residents under alternative screening criteria. Methods: We built a deterministic cohort-cell stock-flow simulation using Maryland county-equivalent jurisdiction projections by age, sex, and race/ethnicity, with ACS socioeconomic/nativity covariates and smoking-history priors for ever-smoked status, pack-years, and quit-years. Scenarios included USPSTF 2013 legacy, USPSTF 2021, ACS 2023/2024, a risk-model-expanded sensitivity, and ever-smoked-only capacity stress tests. Cumulative unique eligibility counted people once at first eligibility rather than summing annual prevalent person-years. Results: Under USPSTF 2021, an estimated 238,346 Maryland residents were eligible in 2026 and 245,326 in 2045. The 20-year cumulative unique denominator was 768,668, whereas naively summing annual prevalent counts produced 4,850,735 person-years, a 6.31-fold overcount. ACS 2023/2024 expanded annual eligibility to 314,616 in 2026 and cumulative unique eligibility to 902,796 by adding remote former smokers. Ever-smoked-only adult eligibility was 1,957,699 in 2026 and 3,383,683 cumulative unique over 20 years. Conclusion: A Maryland statewide screening initiative should plan from cumulative unique eligibility and county-equivalent jurisdiction-specific burden rather than annual prevalence alone. Explicit pack-year and quit-year modeling materially changes statewide and county allocation compared with current-smoking proxy models.

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

Engineering Robustness into Personal Agents with the AI Workflow Store

arXiv:2605.10907v3 Announce Type: replace-cross Abstract: The dominant paradigm for AI agents is an "on-the-fly" loop in which agents synthesize plans and execute actions within seconds or minutes in response to user prompts. We argue that this paradigm short-circuits disciplined software engineering (SE) processes – iterative design, rigorous testing, adversarial evaluation, staged deployment, and more – that have delivered the (relatively) reliable and secure systems we use today. By focusing on rapid, real-time synthesis, are AI agents effectively delivering users improvised prototypes rather than systems fit for high-stakes scenarios in which users may unwittingly apply them? This paper argues for the need to integrate rigorous SE processes into the agentic loop to produce production-grade, hardened, and deterministically-constrained agent *workflows* that substantially outperform the potentially brittle and vulnerable results of on-the-fly synthesis. Doing so may require extra compute and time, and if so, we must amortize the cost of rigor through reuse across a broad user community. We envision an *AI Workflow Store* that consists of hardened and reusable workflows that agents can invoke with far greater reliability and security than improvised tool chains. We outline the research challenges of this vision, which stem from a broader flexibility-robustness tension that we argue requires moving beyond the ``on-the-fly'' paradigm to navigate effectively.

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

FlowState: Sampling-Rate-Equivariant Time-Series Forecasting

arXiv:2508.05287v3 Announce Type: replace-cross Abstract: Existing time series foundation models (TSFMs), often based on transformer variants, lack adaptability to different sampling rates, struggle with generalization across varying context and target lengths, and are computationally inefficient. We introduce FlowState, a novel TSFM architecture that achieves sampling-rate-equivariant forecasting through a unified design that pairs a state space model (SSM) encoder with a functional basis decoder (FBD). This design enables continuous-time modeling and dynamic time-scale adjustment, allowing FlowState to inherently generalize across all possible temporal resolutions, and dynamically adjust the forecasting horizons without retraining. We further propose an efficient pretraining strategy that improves robustness and accelerates training. Despite being one of the smallest TSFMs, FlowState achieves state-of-the-art results on the widely used GIFT-Eval benchmark, while demonstrating superior adaptability to unseen sampling rates. Our detailed analyses confirm the effectiveness of its components, and we demonstrate its unique ability to adapt to varying input sampling rates.

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

A Geometry-Aware Efficient Algorithm for Compositional Entropic Risk Minimization

arXiv:2602.02877v2 Announce Type: replace Abstract: This paper studies optimization for a family of problems termed $compositional entropic risk minimization$, in which each data's loss is formulated as a Log-Expectation-Exponential (Log-E-Exp) function. The Log-E-Exp formulation serves as an abstraction of the Log-Sum-Exponential (LogSumExp) function when the explicit summation inside the logarithm is taken over a gigantic number of items and is therefore expensive to evaluate. While entropic risk objectives of this form arise in many machine learning problems, existing optimization algorithms suffer from several fundamental limitations including non-convergence, numerical instability, and slow convergence rates. To address these limitations, we propose a geometry-aware stochastic algorithm, termed $SCENT$, for the dual formulation of entropic risk minimization cast as a min–min optimization problem. The key to our design is a $stochastic proximal mirror descent (SPMD)$ update for the dual variable, equipped with a Bregman divergence induced by a negative exponential function that faithfully captures the geometry of the objective. Our main contributions are threefold: (i) we establish an $O(1/\sqrt{T})$ convergence rate of the proposed SCENT algorithm for convex problems; (ii) we theoretically characterize the advantages of SPMD over standard SGD update for optimizing the dual variable; and (iii) we demonstrate the empirical effectiveness of SCENT on extreme classification, partial AUC maximization, contrastive learning and distributionally robust optimization, where it consistently outperforms existing baselines. Code is available at https://github.com/Optimization-AI/SCENT.

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

A Single Stepsize Suffices for Unprojected Linear TD(0): Simultaneous Robust and Fast Rates via Polyak–Ruppert Averaging

arXiv:2606.24981v1 Announce Type: new Abstract: We study linear TD(0) under Markovian sampling, where data are generated along a single trajectory. We provide high-probability guarantees for a plain unprojected TD(0) algorithm with Polyak-Ruppert (PR) averaging, using a single stepsize schedule $\eta_t \propto \frac{1}{\tau_{\mathrm{mix}}\log(t)\sqrt{t}}$ that depends on the mixing time but requires no prior knowledge of the curvature parameter $\omega$. Our first result shows that such a choice of the stepsize guarantees that the TD(0) iterates are automatically and uniformly bounded with high probability, without projections and without any stability argument based on $\omega$. Building on this result, we establish a simultaneous high-probability convergence guarantee for the PR average: the same stepsize yields both a robust curvature-free $\widetilde{\mathcal{O}}\!\left(\frac{\tau_{\mathrm{mix}}}{\sqrt{T}}\right)$ rate and a fast curvature-dependent $\widetilde{\mathcal{O}}\!\left(\frac{\tau_{\mathrm{mix}}^2}{\omega T}\right)$rate, with the bound taking the minimum of the two. The core technical ingredient is a Poisson-equation toolkit for geometrically mixing Markov chains, which decomposes Markov noise into a martingale term plus a controlled remainder and enables a new self-bounding inductive argument for pathwise stability.

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

Meta-classification of one-class classification models using ranking correlation and nearest neighbor

arXiv:2606.17858v1 Announce Type: new Abstract: Machine Learning (ML) techniques have been applied to various problems. However, applying ML to ML models is an unexplored direction. For this purpose, this paper considers a meta-classification of one-class classification (OCC) models, because all ML models could be approximated as OCC models. The proposal represents OCC models as normality rankings and classifies them using nearest-neighbor and ranking-correlation metrics. The experiment classifies OCC models, where classes correspond to training datasets, algorithms, and hyperparameters. The proposal achieves high accuracy when class labels are datasets. Moreover, it can classify algorithms when the training datasets contain the same class. In addition, the discussion highlights that the classification of OCC models is essentially the classification of datasets that treats multiple samples as a single input. The experiment demonstrates the classification of datasets using sleeping records. The proposed method can provide a unified solution for classifying OCC models, datasets, and rankings. Source code is uploaded to the public repository https://github.com/ToshiHayashi/ClassOCC.

14.
arXiv (CS.AI) 2026-06-19

Concept Flow Models: Anchoring Concept-Based Reasoning with Hierarchical Bottlenecks

arXiv:2606.19489v1 Announce Type: cross Abstract: Concept Bottleneck Models (CBMs) enhance interpretability by projecting learned features into a human-understandable concept space. Recent approaches leverage vision-language models to generate concept embeddings, reducing the need for manual concept annotations. However, these models suffer from a critical limitation: as the number of concepts approaches the embedding dimension, information leakage increases, enabling the model to exploit spurious or semantically irrelevant correlations and undermining interpretability. In this work, we propose Concept Flow Models (CFMs), which replace the flat bottleneck with a hierarchical, concept-driven decision tree. Each internal node in the hierarchy focuses on a localized subset of discriminative concepts, progressively narrowing the prediction scope. Our framework constructs decision hierarchies from visual embeddings, distributes semantic concepts at each hierarchy level, and trains differentiable concept weights through probabilistic tree traversal. Extensive experiments on diverse benchmarks demonstrate that CFMs match the predictive performance of flat CBMs, while substantially mitigating information leakage by reducing effective concept usage. Furthermore, CFMs yield stepwise decision flows that enable transparent and auditable model reasoning with hierarchical class structures.

15.
arXiv (CS.LG) 2026-06-16

A Conservation Law for Equilibrium Propagation and Coupled Learning

arXiv:2606.15444v1 Announce Type: cross Abstract: In this paper we show that the physical learning methods known as coupled learning (CL) and equilibrium propagation (EP) conserve a mass-like quantity in the trainable parameters in the continuous-time, small-nudging limit. We prove that this conservation holds in a broad range of physically relevant settings. We then show that the conservation law constrains the training dynamics in a way that makes convergence reliable in important settings for linear circuits. We conclude by discussing some practical implications of this conservation law.

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

MemTrace: Probing What Final Accuracy Misses in Long-Term Memory

arXiv:2606.17328v1 Announce Type: new Abstract: LLM agents increasingly maintain long-term memory of user facts across sessions. Yet such memory is usually evaluated by aggregating accuracy over question rows or episodes. Because this approach scores question rows independently, even when several questions probe the same fact, it cannot show how that fact behaves as conditions change. We introduce MemTrace, a benchmark whose unit of measurement is the knowledge point: a single typed fact about the user, rather than an individual question. MemTrace probes each fact along three controlled dimensions: memory age, defined by how many sessions ago the fact appeared in the history; question type, covering current state, earlier state, and trajectory of change; and evidence condition, covering present, missing, and contradicted-by-false-premise settings. Evaluating 13 memory-system configurations across four paradigms, we find that similar pooled accuracy hides different failures: recovering a fact's current and earlier states does not imply tracking how it changed, and safe abstention does not imply correcting a false premise. The dominant bottleneck is evidence use, not retrieval: when systems fail, the evidence was retrievable 10 times more often than it was missing. These results suggest that improving long-term memory requires better use of reachable evidence, not simply more storage or retrieval.

17.
arXiv (CS.LG) 2026-06-25

Evidence for feature-specific error correction in LLMs

arXiv:2606.24964v1 Announce Type: new Abstract: Understanding the features of large language models (LLMs) is a central goal of interpretability. LLMs are commonly assumed to use superposition to represent more features than they have dimensions. They may not only represent features in superposition but also perform computation in superposition. Theory predicts that computing in superposition requires error correction that privileges feature directions over generic ones, but this prediction has not been tested empirically. We propose an empirical test of error correction in LLMs based on activation perturbations. Perturbing residual-stream activations, we find that they are robust to small perturbations–forming activation plateaus consistent with error correction–but less robust along candidate feature directions ("pure" directions, constructed from contrastive prompt pairs) than along mixtures of two such directions, indicating that the pure directions are privileged. We quantify this privilegedness by modeling the perturbation effect as a function of the $L^p$-norm of its decomposition into feature components. For $p=2$ the response is a quadratic form with at most as many nonzero eigenvalues as the residual-stream dimension, which cannot privilege the many feature directions superposition requires. $p>2$ lifts this constraint and is consistent with feature-specific error correction. We find $p>2$ for contrastive, MELBO, and SAE-decoder directions, and $p\approx2$ for random and PCA directions (controls). These results replicate across Gemma-2-9B, Qwen3-1.7B, Llama-3.1-8B, Mistral-7B-v0.3, Aya-Expanse-8B, and Yi-1.5-9B. We further validate our method on a toy model of error correction with known ground-truth features, recovering $p>2$ for true feature directions, degrading toward $2$ as we rotate away from them.

18.
arXiv (CS.CV) 2026-06-24

S1-Omni-Image: A Unified Model for Scientific Image Understanding, Generation, and Editing

We present S1-Omni-Image, an open-weight unified multimodal model for scientific image understanding, generation, and editing. Unlike general-purpose image generation models, scientific image tasks require not only high-fidelity synthesis, but also robust understanding of scientific semantics, structural relations, domain knowledge, and task intent. To this end, S1-Omni-Image builds on the scientific multimodal reasoning backbone S1-VL-32B and couples its understanding capability with an image generation module under a unified think-before-generate paradigm. Given a user instruction, the model first produces a task-oriented reasoning trace, a textual answer, and a task special token; their hidden states are then injected into the generation module to condition image generation or editing. S1-Omni-Image supports scientific image understanding, generation, and editing in a unified framework. For generation, it focuses on scientific illustrations and text rendering, including logical diagrams, relational comparisons, data charts, and realistic scientific visualizations. For editing, it casts segmentation and other domain-specific vision tasks as native image editing problems, enabling multi-turn illustration editing, medical and geographic image segmentation, medical image translation, and scientific image super-resolution. We construct SciGenEdit, a 314K-sample training dataset, and release the model weights, inference code, and SciGenEdit-10K. Experiments show that S1-Omni-Image substantially improves scientific image generation and editing while preserving the scientific image understanding capability inherited from S1-VL-32B. It outperforms open-source models on GenExam and TechImage-Bench, achieves state-of-the-art results on four editing benchmarks including MSD, cigRockSEM, SynthRAD2025, and IXI, and maintains stable performance on scientific image understanding evaluations.

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

GD$^2$PO: Mitigating Multi-Reward Conflicts via Group-Dynamic reward-Decoupled Policy Optimization

arXiv:2606.16771v1 Announce Type: new Abstract: As LLMs advance, post-training reinforcement learning (RL) increasingly relies on multi-dimensional rewards to cultivate comprehensive capabilities. This shift demands new algorithms capable of optimizing diverse and potentially competing objectives simultaneously. To address this, existing methods such as Group reward-Decoupled Policy Optimization (GDPO) decompose the overall score into independent reward groups, then compute the RL loss separately within each group. However, this strategy still encounters multi-reward conflicts: a single rollout can yield positive advantages on certain reward dimensions but negative ones on others, causing opposing signals to cancel each other out during aggregation, further hindering RL training efficiency. Inspired by Dynamic sAmpling Policy Optimization (DAPO), which improves RL training efficiency by filtering out ineffective rollouts with near-zero advantages, we propose Group-Dynamic reward-Decoupled Policy Optimization (GD$^2$PO). Specifically, GD$^2$PO employs a conflict-aware filtering mechanism to mask out rollouts suffering from severe reward-wise disagreement. By preventing conflicting signals from canceling each other out, this masking strategy preserves and enhances the magnitude of effective RL advantages, thereby significantly accelerating learning efficiency. Furthermore, we introduce query-level reweighting to dynamically adjust the update intensity of each query based on its overall reward consensus. Experiments on various multi-reward scenarios, including tool calling and human preference alignment, demonstrate that GD$^2$PO consistently and significantly outperforms existing baselines. The code is available at https://github.com/Qwen-Applications/GD2PO.

20.
arXiv (CS.LG) 2026-06-25

Is Variational Monte Carlo Robust? Sharp Moment Thresholds and Heavy-tailed Stochastic Optimization

arXiv:2606.26009v1 Announce Type: new Abstract: Variational Monte Carlo (VMC) is a central algorithm in electronic structure theory and has gained renewed importance through modern neural-network ansätze such as FermiNet. At its core, VMC seeks ground states by minimizing the Rayleigh quotient by stochastic optimization. In this work, we show that the resulting stochastic optimization problem is intrinsically governed by the nodal geometry of the underlying wave function. More precisely, we establish that properties of the nodal set determine the integrability of the local energy and gradient estimators that drive VMC. For broad and practically relevant ansatz classes, including Slater-Jastrow wave functions with variable-exponent Slater-type orbitals, we prove that these estimators are generically heavy-tailed and fail to admit higher moments. At the same time, for general analytic ansätze, we prove weak moment bounds for the relevant estimators and identify precise low-moment regimes, showing how generic and degenerate nodal structures lead to different integrability thresholds. Building on this analysis, we introduce a new robust variant of VMC $\unicode{x2013}$ coined PS-Clip-VMC $\unicode{x2013}$ which is based on clipping both the local energy and the gradient random variable. We prove that PS-Clip-VMC converges both in expectation and with high probability in the weak moment regime of VMC. Preliminary experiments for training FermiNet on Atoms with up to 18 electrons suggest that PS-Clip-VMC is significantly more robust than standard methods.

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

Elastic ODYN: Differentiable Optimization for Infeasible Control and Learning in Robotics

arXiv:2606.16564v1 Announce Type: cross Abstract: Robotic systems routinely encounter conflicting objectives, modeling errors, and degenerate contact conditions that render quadratic programs (QPs) infeasible. Yet most optimization solvers and differentiable QP layers assume feasibility, leading to numerical failures, unstable gradients, or solver breakdown when constraints cannot be simultaneously satisfied. We present Elastic ODYN, a primal–dual non-interior-point QP solver that handles infeasibility through smooth squared-$\ell_2$ elastic relaxations. The resulting formulation remains well posed under ill-conditioning and degeneracy, supports warm starting, and converges to closest-to-feasible solutions when no feasible point exists. A lightweight refinement stage recovers physically meaningful dual variables from the elastic solution. Building on this framework, we develop Elastic OdynLayer, a differentiable QP layer with stable gradients under infeasibility, and Elastic OdynSQP, an infeasibility-aware SQP method that resolves inconsistent subproblems and intrinsically infeasible optimal control tasks through selective constraint relaxation. We evaluate the framework on benchmark QPs, singular contact mechanics, differentiable parameter identification, and quadrupedal and humanoid trajectory optimization. Across all settings, Elastic ODYN consistently outperforms state-of-the-art elastic QP solvers in robustness, warm-start performance, and convergence reliability, enabling optimization, simulation, control, and learning beyond the feasibility assumptions of existing methods.

22.
arXiv (CS.AI) 2026-06-19

Thermodynamic Measure of Intelligence

arXiv:2606.20231v1 Announce Type: new Abstract: Can intelligence be measured? We propose that intelligence can be defined as the lawful amplification of rare but valid futures: a system increases the probability of outcomes that would be unlikely under passive dynamics but remain admissible under the constraints of the domain. We start with the premise that an intelligent system must model the world and its own place within it. Because the system is part of the world it models, this leads naturally to recursive self-simulation: the system represents futures in which its own actions are part of the trajectory. Our central results give a necessity statement and a conditional near-sufficiency statement connecting this architecture to a precise thermodynamic measure of lawful amplification of rare-valid futures: high rare-valid lift is impossible unless the internal simulation identifies rare-valid futures with high fidelity; conversely, when rare-valid fidelity is high and the simulation contains an effective policy, the achievable lift approaches the actuation-limited optimum. Thus recursive self-simulation is not merely a plausible feature of intelligence but, under the stated assumptions, is necessary and nearly sufficient for high thermodynamic intelligence. The resulting framework makes intelligence measurable on a universal scale, from passive matter and feedback controllers, large language models, and humans as text generators to Maxwell-demon-like information engines.

23.
Nature (Science) 2026-06-24

Zero-shot design of drug-binding proteins via neural iterative selection−expansion

Authors:

The design of proteins that bind to small molecules has been challenging because it requires simultaneous optimization of the protein sequence, protein structure and ligand conformation1–7. Current deep-learning algorithms have struggled to navigate this landscape, precluding the zero-shot design of binders. Here we show that by combining two neural networks in an iterative design algorithm, small-molecule binding proteins can be created from scratch with high accuracy. We trained a graph neural network—ligand-aware sequence engineering message-passing neural network (LASErMPNN)—to design&nbsp;compatible protein sequences for an input&nbsp;protein backbone and docked ligand. We paired &nbsp;LASErMPNN with a structure predictor that models a three-dimensional protein–ligand complex for an input protein sequence and ligand identity. The closed-loop iteration of these reciprocal networks optimized sequence–structure–ligand compatibility, and outperformed a comparable design loop using a physics-based energy function. We used our strategy, termed neural iterative selection–expansion (NISE),&nbsp;to design proteins that, using different folds, specifically bind to two chemically distinct small-molecule drugs, exatecan and apixaban, with success rates of 100% and 83%, respectively. The tightest NISE binders had nanomolar-to-picomolar affinities, surpassing those of the next-leading method by 70-fold for exatecan and nearly 10,000-fold for apixaban. LASErMPNN then suggested two amino-acid substitutions that improved the affinity of the&nbsp;tightest&nbsp;exatecan binder by 100-fold without any experimental input. The optimized binder protected the labile lactone ring of exatecan from hydrolysis for days. Our work describes a general recipe for using neural networks to automate the design of small-molecule binding proteins for applications in drug delivery, sensing and catalysis. &nbsp;By pairing two neural networks in an iterative optimization algorithm, small-molecule binding proteins can be designed from scratch with high accuracy, affinity&nbsp;and success rates, showing promise for applications in&nbsp;drug delivery and sequestration.

24.
Nature (Science) 2026-06-24

Ductile alloys offering 100 MPa tensile strength at 2,400 °C

Authors:

Extreme applications call for materials that are not only strong to withstand thermomechanical loads at temperatures in excess of 2,000 °C (refs. 1–3), but also highly formable at room temperature to allow for processing into complex-shaped parts. The latter excludes brittle ceramics4 and intermetallic compounds5, limiting the selection to highly ductile metals and their alloys, but for them, an adequate strength at ultrahigh temperatures seems unreachable. Here we show a breakthrough in casting alloys that achieve both simultaneously. A boron-stabilized HfO2-strengthened Ta-based alloy was carefully crafted using a new boron-intervened in situ oxidation reaction, producing about 50-nm diameter oxide particles dispersed densely and uniformly in the grain interior. The new alloy fills the blank at ultrahigh temperatures in terms of tensile yield strength, around 200 MPa at 2,000 °C and 100 MPa at 2,400 °C, while simultaneously possessing an excellent strength–ductility balance at room temperature (ultimate tensile strength &gt;800 MPa, elongation-to-failure of about 35%), a property combination surpassing all previous refractory (including multi-principal-element) alloys. Moreover, the boron segregation around the oxide nanoparticles imparts excellent thermal stability against coarsening at 2,000–2,400 °C. Our strategy thus goes beyond traditional oxide-dispersion strengthening to enable highly ductile refractory alloys that are capable of load-bearing applications at extreme temperatures. A boron-stabilized oxide-strengthened tantalum alloy combines exceptional room-temperature ductility with record ultrahigh-temperature strength, enabling load-bearing applications above 2,000 °C.

25.
arXiv (CS.AI) 2026-06-24

DeepBD: A Grounded Agentic Workflow for Variant Prioritization and Diagnosis of Genetic Birth Defects

arXiv:2606.24779v1 Announce Type: cross Abstract: Birth defects are a major cause of fetal loss, neonatal morbidity and long-term disability. In the subset with suspected genetic etiologies, exome and genome sequencing have moved many cases from variant detection to post-sequencing interpretation: clinicians must rank patient-specific candidate variants under incomplete fetal or infant phenotypes and heterogeneous evidence from population genetics, variant-effect prediction, gene-disease validity, phenotype ontologies, cellular and pathway context, protein structure and clinical literature. We present DeepBD, a grounded agentic workflow for variant prioritization and diagnostic interpretation of genetic birth defects. DeepBD organizes the workflow into LLM-assisted case structuring, a pretrained evidence engine, specialist evidence modules and a grounded diagnostic review layer. The evidence engine learns patient-specific variant scores from structured rule evidence, sequence and variant-effect representations and phenotype-conditioned biological context, whereas specialist modules and the agentic layer provide tool-based refinement, candidate-pool review and diagnosis-oriented synthesis from ranked candidates. Developed using an in-house fetal and infant cohort comprising 18,622 cases, DeepBD achieved Recall@1/3/5/10 of 0.658/0.882/0.912/0.929 on an internal held-out solved-case benchmark, outperforming standalone Exomiser, DeepRare and prompted LLM reranking baselines evaluated on Exomiser-derived top-20 candidate variants. Ablation and overlap analyses show that rule evidence, mechanistic context, and specialist refinement provide complementary signals. These findings support a grounded agentic workflow that separates evidence integration, tool-based refinement, and LLM-assisted diagnostic review for retrospective variant prioritization in genetic birth defects.