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

On the Optimal Reasoning Length for RL-Trained Language Models

Reinforcement learning substantially improves reasoning in large language models, but it also tends to lengthen chain-of-thought outputs and increase computational cost. Although length-control methods have been proposed, the length-accuracy relationship they induce remains unclear. We train policies with several length-control methods on multiple base models in a controlled setup and find that, across both mathematical reasoning and code generation, accuracy is non-monotonic in output length, peaking at an intermediate value. Mode accuracy, however, continues to improve with length even in settings where sample accuracy plateaus or declines, indicating that the non-monotonic length-accuracy relationship is driven by dispersion around an increasingly correct center.

02.
arXiv (CS.AI) 2026-06-19

ENPIRE: Agentic Robot Policy Self-Improvement in the Real World

arXiv:2606.19980v1 Announce Type: new Abstract: Achieving dexterous robotic manipulation in the real world heavily relies on human supervision and algorithm engineering, which becomes a central bottleneck in the pursuit of general physical intelligence. Although emerging coding agents can generate code to automate algorithm search, their successes remain largely confined in digital environments. We conjecture that the missing abstraction to automate robotics research is a repeatable feedback loop for real-world policy improvement: reset the scene, execute a policy, verify the outcome, and refine the next iteration. To bridge this gap, we introduce ENPIRE, a harness framework for coding agents that instantiates this physical feedback routine with four core modules: an Environment module (EN) for automatic reset and verification, a Policy Improvement module (PI) that launches policy refinement, a Rollout module (R) to evaluate policies with one or multiple physical robots operating in parallel, and an Evolution module (E) in which coding agents analyze logs, consult literature, improve training infrastructure and algorithm code to address failure modes. This closed-loop system transforms real-world manipulation learning into a controllable optimization procedure, minimizing human effort while allowing fair ablations across training recipe and agent variants. Powered by ENPIRE, frontier coding agents can autonomously train a policy to achieve a 99% success rate on challenging, dexterous manipulation tasks, such as organizing a pin box, fastening a zip tie, and tool use, a process that further accelerates when we dispatch an agent team on a robot fleet. Our results suggest a practical and scalable path toward deploying coding agents to autonomously advancing robotics in the physical world.

03.
arXiv (CS.LG) 2026-06-19

Direct Advantage Estimation for Scalable and Sample-efficient Deep Reinforcement Learning

arXiv:2606.20411v1 Announce Type: new Abstract: Direct Advantage Estimation (DAE) has been shown to improve the sample efficiency of deep reinforcement learning algorithms. However, its reliance on full environment observability limits its applicability in realistic settings, and its requirement to model transition probabilities incurs substantial computational overhead for high-dimensional observations. In the present work, we address both limitations. First, we extend the theoretical framework of DAE to partially observable domains with minimal modifications. Second, we reduce its computational complexity by introducing discrete latent dynamics models that efficiently approximate transition probabilities. We evaluate our approach on the Arcade Learning Environment and find that DAE scales effectively with function approximator capacity while retaining high sample efficiency.

04.
arXiv (CS.CV) 2026-06-18

Hilbert-Geo: Solving Solid Geometric Problems by Neural-Symbolic Reasoning

Geometric problem solving, as a typical multimodal reasoning problem, has attracted much attention and made great progress recently, however most of works focus on plane geometry while usually fail in solid geometry due to 3D spatial diagrams and complex reasoning. To bridge this gap, we introduce Hilbert-Geo, the first unified formal language framework for solid geometry, including an extensive predicate library and a dedicated theorem bank. Based on this framework, we propose a Parse2Reason method containing two steps of first parsing then reasoning. In the parsing step, we utilize conditional description language (CDL), a formalized language composed of predicates specifically designed to construct geometric conditions, to represent both problem description (natural text) and solid diagrams (visual image). In the reasoning step, we leverage those formal CDL and the theorem bank to perform relational inference and algebraic computation, generating strictly correct, verifiable, and human-readable reasoning processes. Notably, our proposed Hilbert-Geo is also applicable to plane geometry. To advance geometric reasoning, we curate two expert-annotated dataset SolidFGeo2k and PlaneFGeo3k, which are furnished with geometric formal language annotations, solutions and answers. Extensive experiments show that our proposed method achieves the state-of-the-art (SOTA) performance 77.3% in SolidFGeo2k and 84.1% in MathVerse-Solid (one small subset in MathVerse dedicated to solid geometry), substantially outperforming leading MLLMs, such as Gemini-2.5-pro (54.2% on SolidFGeo2k) and GPT-5 (62.9% on MathVerse-Solid). In addition, our method achieves the SOTA accuracy 80.2% in PlaneFGeo3k, demonstrating the generality of the Hilbert-Geo in geometric reasoning. Our code and datasets are released at https://github.com/PremiLab-Math/Hilbert-Geo.

05.
bioRxiv (Bioinfo) 2026-06-21

SPA-C: an hybrid tool to accurately scaffold genomes using Hi-C and Deep-Learning

Genome assembly is a computational pipeline designed to reconstruct chromosomes from small sequencing reads. Following their assembly, contiguous sequences (contigs) are arranged into chromosome-long sequences during scaffolding. Hi-C, a long-range linkage information between regions of the genome widely used in recent large sequencing projects, is often required to correctly order contigs. Several tools have been developed to automate this task following either statistical or deep-learning approaches. Statistical approaches summarise 2D Hi-C matrices into contact densities across sequences, thus ignoring informative visual patterns. The sole existing deep-learning tool uses a transformer-based computer vision model to correct the assembly. It has been trained on several species and uses Hi-C matrices directly. Yet it comes as a supplementary step in the scaffolding process, introducing extra computation time, and has been trained on a dataset that might contain labelling errors, which could provide sub-optimal results. We propose SPA-C, an hybrid pipeline combining the strengths of both approaches. Linkage prediction is handled with a frugal CNN-based model and a graph-solving algorithm is used to generate the scaffolds. Through our input's design, the model is able to both correct errors within assemblies and link contigs, leveraging small, local Hi-C contact matrices. We handled low-complexity regions that might induce erroneous predictions using an external tool, improving the overall accuracy of generated assemblies. On a benchmark of six various genomes and four standard metrics, SPA-C outperformed four out of four state-of-the-art methods while achieving comparable start-to-end computation time.Python and Bash scripts are available on GitHub (https://github.com/SPA-C/SPA-C.git) and Zenodo (https://doi.org/10.5281/zenodo.19000361).

06.
medRxiv (Medicine) 2026-06-17

Diagnostic Concordance of Immediate Versus 1-Hour Technetium-99m Hydroxydiphosphonate Scintigraphy in Suspected Transthyretin Amyloid Cardiomyopathy

Background Bone-avid tracer myocardial scintigraphy for the diagnosis of transthyretin amyloid cardiomyopathy (ATTR-CM) has traditionally employed imaging at one or 3-hour intervals. Technetium-99m hydroxydiphosphonate (99mTc-HDP) has unique characteristics that may enable earlier imaging. We investigated the diagnostic concordance of immediate versus 1-hour acquisitions. Methods Consecutive patients with suspected ATTR-CM underwent planar imaging and SPECT/CT immediately and at 1-hour following the administration of 99mTc-HDP. Perugini grades and heart to contralateral lung (H/CL) ratios were assessed. Target-to-background ratios (TBRs) were calculated on the SPECT/CT acquisitions using the left ventricular (LV) septum and three background regions: aorta, LV blood-pool, and vertebrae. We assessed diagnostic concordance using Cohen's Kappa ({kappa}), temporal stability using paired t-tests, and correlation between timepoints using Pearson's coefficient (r). The 1-hour SPECT/CT interpretation served as the protocol reference standard. Results Forty-eight patients (83% male; median age, 80 [73-85] years) were evaluated. One-hour SPECT/CT identified 19 positive and 29 negative cases. Immediate SPECT/CT demonstrated 100% diagnostic concordance with the 1-hour reference standard ({kappa} = 1.000; 95% CI: 1.00 to 1.00; p < 0.001). The LV septum/LV Blood-Pool TBR showed the highest correlation (r = 0.956; 95% CI: 0.922 to 0.975; p < 0.001). The LV Septum/Aorta TBR demonstrated high correlation (r = 0.918; 95% CI: 0.857 to 0.953; p < 0.001) and remained stable in the ATTR-negative cohort (-0.02; 95% CI: -0.08 to 0.04; p = 0.54). Significant decrease in the LV Septum/Vertebrae TBR in the ATTR-negative (-0.55; 95% CI: -0.64 to -0.47; p < 0.001) and ATTR-positive cohorts (-1.14; 95% CI: -1.39 to -0.89; p < 0.001) was observed. Conclusions Immediate 99mTc-HDP SPECT/CT is diagnostically concordant with standard 1-hour protocols. By leveraging SPECT/CT and the favorable kinetics of 99mTc-HDP, immediate-phase imaging can accurately reproduce 1-hour acquisitions in cases of suspected ATTR-CM. This expedited approach may improve nuclear laboratory throughput and patient satisfaction.

07.
arXiv (quant-ph) 2026-06-16

Sub-Poissonian Statistics and Quantum Non-Gaussianity from High-Harmonic Generation

arXiv:2602.10882v4 Announce Type: replace Abstract: Quantum technologies are powered by platforms to generate complex non-classical states of matter or light to realize applications. We investigate the non-classical properties of high-harmonic generation in semiconductors, an emerging photonic platform. Measuring the click statistics of three double-digit orders, we evaluate witness operators to certify the non-classicality of the generated states. We show that higher-order harmonics driven by a coherent laser are squeezed and entangled. The properties of the emission are well retrieved with an entangled Gaussian state model, obtained by numerical state optimization to multiple observables. Additionally, we perform inter-order heralded measurements to engineer the quantum state of the emission. The heralded states have distinct properties, showing sub-Poissonian photon statistics. Further, we witness the generation of a quantum non-Gaussian state, a resource highly relevant for quantum information. With this, we establish high-harmonic generation as a platform for generating quantum optical resources.

08.
medRxiv (Medicine) 2026-06-17

Accounting for Human Movement to Improve Exposure-Health Models

Background. Current exposure-health models rely on averaged, residential-based environmental exposures, failing to account for human movement. This aggregation can lead to exposure misclassification and biased exposure-response estimates, potentially distorting our understanding of the true health effects of environmental conditions. We developed exposure disaggregation regression models that explicitly account for human movement when linking environmental exposures to health outcomes. Methods. By weighting pixel-level exposures according to distance from home as a simple proxy for human movement, our model linked disaggregated environmental exposures to individual-level health outcomes. Weights were either fixed a priori or derived from a latent distance-decay power parameter learned from the data. We additionally evaluated model performance under a nonlinear exposure-response relationship. Model performance was assessed across multiple sample sizes (N = 1,114; 50,000; and 100,000). A simulation study examined parameter recovery using bias, empirical standard error (EmpSE), and credible interval coverage. As a case study, Demographic and Health Surveys (DHS) data from Albania were used to link acute respiratory infection (ARI) outcomes among children under five to pixel-level NDVI within a 3 km buffer around DHS cluster centroids, and the proposed models were applied to these data. Results. Across all models (fixed-weight, learned-weight, and restricted cubic spline models), parameter recovery improved with increasing sample size. At N = 1,114, estimates were biased and imprecise, with incorrect effect direction for exposure-response parameters (e.g., learned-weight {beta}1 bias = - 0.79; EmpSE = 2.61; coverage = 0.88). In contrast, the models accurately recovered parameters at larger sample sizes, including the latent distance-decay parameter (bias = - 0.02; EmpSE = 0.15; coverage = 0.95 at N = 100,000), demonstrating their ability to reliably learn movement-based exposure weights when sufficient data were available. Conclusion. Instead of relying on arbitrarily-sized buffers, this statistical framework provides a novel method for studying environmental exposure-health relationships whilst accounting for human movement. With sufficiently large sample sizes, it can accurately estimate the influence of disaggregated environmental exposures on individual-level health and help address exposure misclassification arising from residential-only metrics. This methodological framework remains scalable, interpretable, and adaptable to other exposures and outcomes, offering a foundation for future work that integrates richer mobility-informed exposure-health research.

09.
bioRxiv (Bioinfo) 2026-06-14

Systematic AI-Driven Drug Repurposing via Clinical Trial Data Mining: A Framework and Six Cross-Therapeutic Case Studies.

作者:

Drug repurposing, the application of approved or shelved compounds to new therapeutic indications, offers a cost- and time-efficient alternative to de novo drug discovery. However, the systematic identification of repurposing candidates from the rapidly expanding body of clinical trial data remains a significant challenge. Here we present a publicly accessible AI-powered tool that mines the ClinicalTrials.gov registry to identify approved drugs with under-explored therapeutic potential in high-value disease areas. The tool integrates natural language processing, mechanism-of-action pathway analysis, and trial density scoring to surface candidates where biological plausibility is high and clinical trial coverage is sparse. We demonstrate the tool's utility across six cross-therapeutic case studies spanning oncology, cardiology, neurology, rare diseases, immunology, and infectious disease. Key findings include: the identification of Zonisamide as an under-explored combination candidate for obesity alongside GLP-1 receptor agonists; mechanistic validation of SGLT2 inhibitors in heart failure with preserved ejection fraction (HFpEF); and a novel cross-domain mapping of anti-TNF biologics to early-stage neurodegeneration via shared neuroinflammatory pathways. The tool is freely accessible and designed to lower the barrier for academic and industry researchers to systematically pursue repurposing opportunities.

10.
arXiv (CS.AI) 2026-06-17

A Neuro-Symbolic Approach to Strategy Synthesis for Strategic Logics

arXiv:2606.17962v1 Announce Type: cross Abstract: Reasoning about what agents can achieve through strategic interaction is a core challenge in Multi-Agent Systems (MAS). Logics for strategic ability, such as ATL, provide rigorous methods, but their adoption is often hindered by the computational cost of strategy synthesis. We introduce a neuro-symbolic framework that integrates large language models (LLMs) into the model-checking pipeline for MAS. The LLM acts as a strategy-generation oracle, proposing candidate strategies that are then formally validated by a standard MAS model checker. This generate-and-certify architecture uses LLM guidance to navigate large combinatorial strategy spaces while preserving formal soundness: generated strategies are accepted only when certified by the verifier. We instantiate the framework for bounded strategic reasoning in NatATL and introduce the first NatATL strategy-synthesis dataset, consisting of 4211 instances. Experiments with an open-weight Qwen3-32B model show that our certified pipeline achieves 92\% accuracy on strategy-synthesis outcomes.

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

HSQ-VLM: A Novel Spatially-Constrained Quadrant Segmentation VLM Model for Explainability in Diabetic Retinopathy

Diabetic Retinopathy (DR) is an aggressive retinal disease and a leading cause of global blindness, yet its clinical management is currently hindered by the black-box nature of diagnostic AI. While deep learning models achieve high classification accuracy, there is a critical lack of explainability methods capable of detailing the exact anatomical landmarks and lesion distributions that lead to a clinical decision for DR. Therefore, we propose HSQ-VLM, a novel quadrant segmentation pipeline on fundus images that utilizes a Landmark-Anchored Cartesian Cross-Attention mechanism to unify visual feature extraction with structured clinical reasoning. Unlike traditional methods that rely on arbitrary image partitioning, our pipeline implements 4-quadrant Topological Latent Partitioning (TLP) to dynamically align retinal features with a fovea-centered coordinate system. This allows the Vision-Language Model to generate natural language reports that quantify pathology with anatomical precision. On a dataset of 3,500 high-resolution fundus images, this innovative methodology achieved a lesion detection sensitivity of 99.6% for hemorrhages and 96.4% for microaneurysms, while demonstrating a significant reduction in boundary-ambiguity errors compared to standard segmentation baselines.

12.
arXiv (CS.AI) 2026-06-18

The New Social Image: How AI Competency and AI Proactivity Influence Self- and Peer-Perceptions in the Workplace

arXiv:2606.00182v2 Announce Type: replace-cross Abstract: Human-AI collaboration is considered the most promising way to incorporate AI in the workplace. What remains unexplored are the experiential consequences of this teaming. More specifically, in a team with AI, how humans perceive themselves (self-perception) and how they are perceived by their coworkers (peer perception) in terms of work ownership and job meaningfulness. In a 2x2x2 vignette study (n=50), participants rated perceptions of ownership, affect, job meaningfulness and satisfaction, and role dynamics across two levels (low/high) of AI proactivity and AI competency as within-subject factors, with point-of-view (self perception/peer perception) as between-subjects. Our results showed that AI with low competency or low proactivity generally improved feelings related to ownership, meaningfulness, satisfaction, and role dynamics, and also increased positive affect while reducing negative affect. However, these effects were often influenced by point-of-view. For instance, low AI proactivity resulted in higher job satisfaction from self-perception rather than peer perception. Based on our findings, we argue that designing AI for the future of work solely around performance metrics may not be adequate. Highly competent and proactive AI-driven systems can have undesirable impacts on perceptions of ownership, job identity, social image and team dynamics, and consequently, job meaningfulness.

13.
arXiv (CS.LG) 2026-06-12

Disparate Impact in Synthetic Data Generation

arXiv:2606.13105v1 Announce Type: new Abstract: We revisit the fairness notion of disparate impact for synthetic data generation (SDG), that assesses whether the utility of generated records is the same across sensitive groups. Our approach departs from existing work on fair SDG, that address the problem of correcting for undue biases in the observed distribution, hence redefining SDG as learning a distribution that is not that of the real data. By contrast, non-disparate impact is notably achieved when the synthetic and real distributions are the same. We expose reasons why SDG may fail to reach that solution and discuss why approximation and estimation errors occur and can be disparate across groups. We notably look into the expressive power of SDG methods relative to distribution complexity, sampling errors due to group proportions, and estimation errors induced by differential privacy mechanisms. We illustrate cases of disparate impact on both artificial and real-world data, focusing on SDG methods that rely on probabilistic graphical models. We also introduce a strategy of learning group-wise SDG models and illustrate how it can improve both the overall utility and its parity in many settings.

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

Pseudo-Feature Padding: A Lightweight Defense Against False Data Injection in Power Grids

arXiv:2606.20415v1 Announce Type: new Abstract: Deep Neural Networks DNNs have achieved remarkable accuracy in various tasks including their application in CyberPhysical Systems CPS for detecting False Data Injection Attacks FDIA during critical operations However the unique infrastructure of CPS makes DNNs vulnerable to exploitation by attackers aiming to evade detection Additionally the distinct nature of CPS presents challenges for conventional defense mechanisms against FDIA This paper proposes an innovative defense framework that strengthens DNNs against such attacks by introducing an additional input layer that performs padding in the input samples using pseudofeature values derived from the inputs statistical distribution This padding increases the input dimensionality in a randomized and dataaware manner making adversarial attacks computationally infeasible due to the nontransferable nature of crafted perturbations and the unpredictability of the padded structure Our method is lightweight modelagnostic and requires no modifications to the core architecture making it highly deployable in realworld CPS settings We evaluated our framework on critical power grid applications such as state estimation using the IEEE 14bus 30bus 118bus and 300bus systems Experiments under adversarial settings demonstrate that our padding strategy significantly improves model robustness with negligible impact on performance and effectively mitigates attacks that would otherwise bypass conventional defenses

15.
arXiv (CS.CL) 2026-06-19

Towards Truly Multilingual ASR: Generalizing Code-Switching ASR to Unseen Language Pairs

Automatic Speech Recognition (ASR) has become a key technology for human–AI interaction. However, code-switching ASR (CS-ASR) remains particularly challenging due to the severe scarcity of multilingual CS speech resources across diverse language pairs. Existing approaches primarily improve CS-ASR performance through synthetic CS speech generation or pair-specific fine-tuning on limited bilingual datasets. Nevertheless, these approaches face an inherent scalability limitation, as support for CS must be developed separately for language pairs whose number grows combinatorially with the number of supported languages. In this work, we investigate whether CS capabilities learned from a limited set of seen language pairs can generalize to unseen language pairs through model merging and domain generalization methods. Our experiments show that merged bilingual CS-ASR models modestly generalize to unseen language pairs, suggesting limited transfer of bilingual CS capabilities across language pairs.

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

Few-shot Class-variable Incremental Audio Classification via Prototype Adaptation and Pseudo Class-variable Training

arXiv:2606.08898v2 Announce Type: replace-cross Abstract: In the task of few-shot class-incremental audio classification, the number of classes is assumed to always increase without considering the possibility of decrease. However, the number of classes generally increases or decreases in practice. In this paper, we investigate a problem of Few-shot Class-variable Incremental Audio Classification (FCIAC), in which the number of classes increases or decreases. We propose a FCIAC method using prototype adaptation and pseudo class-variable training. The model in our method consists of an encoder and a classifier. The classifier is initialized by a class-variable prototype adaptation network, whose structure dynamically changes with the change of classes. In addition, we design a pseudo class-variable training strategy to enhance the model's adaptability to changing classes. Experiments on three public datasets show that our method exceeds previous methods in average accuracy. The code is at: https://github.com/cgq2971-afk/FCIAC.

17.
Science (Express) 2026-06-18

Indium-free perovskite/silicon tandem solar cells with tin oxide recombination layer and electrodes | Science

作者: 未知作者

Indium-based transparent conductive oxides are widely used as electrodes and recombination layers in perovskite/silicon tandem solar cells, yet their scalability is constrained by indium scarcity and sputtering-induced damage. Here we report high efficiency and stable indium-free perovskite/silicon tandem solar cells enabled by reactive plasma deposited tin oxide (RPD-SnO x ). For RPD-SnO x as the recombination layer, a certified efficiency of 33.6% is achieved. Fully indium-free tandems that used RPD-SnO x as both recombination layer and electrodes delivering a champion PCE of 33.2% (1 cm 2 ) and a mini-module with a certified efficiency of 31.0% (207.9 cm 2 ). Dense and uniform self-assembled monolayer anchoring enabled by RPD-SnO x suppressed non-radiative recombination and reduced halide migration. Indium-free mini-modules exhibited high thermal, damp-heat, and outdoor operational stability and retained 65% of their maximum initial efficiency after 105 days of outdoor operation.

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

Deep Learning of Solver-Aware Turbulence Closures from Nudged LES Dynamics

arXiv:2604.23874v3 Announce Type: replace-cross Abstract: The differentiable physics paradigm may be leveraged as an a-posteriori approach for discovering turbulence closure models by embedding a neural network parameterization directly inside the solver and optimizing it given potentially sparse target data. This addresses a key limitation of a-priori learning where direct numerical simulation (DNS) data is used to approximate the subgrid stress with the assumption of a low-pass filter. Closures trained in this a-priori manner frequently lead to unstable deployments due to the mismatch between the assumed filter and the effect of numerical discretizations and coarse-graining. In comparison, while typically stable during deployment, a-posteriori learning incurs high computational costs due to the need to backpropagate through a large eddy simulation (LES) solver. Furthermore, a-posteriori methods are challenging to apply broadly since they require significant modification of existing solvers. Finally, both approaches are limited when generalization is desired across different numerical schemes with their implicit filtering characteristics. In this work, we present a deep-learning approach for turbulence closure modeling built on the continuous data assimilation framework. Our approach enables the a-priori training of closures using sparsely observed DNS data without modifying or differentiating through the LES solver, while preserving stability during deployment for the recovery of invariant statistics. We focus on the model's ability to adapt to different discretizations by explicitly conditioning it on the numerical scheme. We use two- and three-dimensional canonical cases to test our framework and show that the learned correction systematically tracks the discretization error of the coarse solver.

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

Spatial-Aware Reduction Framework: Towards Efficient and Faithful Visual State Space Models

arXiv:2606.19932v1 Announce Type: cross Abstract: Mamba demonstrates strong efficiency in modeling long visual sequences. However, when token reduction is applied to structurally enhanced Mamba variants, these models exhibit a severe performance collapse. We attribute this degradation to the spatially agnostic nature of existing reduction methods, which violate the two-dimensional structural premise required by the selective scanning mechanism. In this work, we propose STORM, a spatial-aware token reduction framework designed to maintain structural integrity throughout the compression process. STORM reformulates reduction into a structured operation on spatial units, enforcing localized constraints to maintain both grid topology and neighborhood coherence. As a plug-and-play module, STORM equips existing reduction pipelines with explicit spatial awareness without any training. Empirical results demonstrate that STORM achieves state-of-the-art pruning accuracy across diverse vision Mamba backbones under training-free settings. Notably, STORM delivers a substantial accuracy recovery on VMamba, outperforming prior methods by up to 63.3\% in top-1 accuracy. Meanwhile, STORM incurs only a 1.0\% accuracy drop on PlainMamba, achieving performance comparable to ViT.

20.
arXiv (CS.LG) 2026-06-15

XRDiff: Crystal Structure Prediction from Powder X-Ray Diffraction Data Using Diffusion Models

arXiv:2606.14003v1 Announce Type: cross Abstract: Determining the crystal structure of a material from its powder X-ray diffraction (PXRD) pattern is a central challenge in materials science. PXRD is an accessible and widely used characterization technique, yet recovering the atomic structure from diffraction data requires solving an underdetermined inverse problem due to the loss of phase information. Generative modeling can provide a prior over atomic structure and learn the mapping from PXRD patterns to crystal structures via simulated structure-spectrum pairs. We present XRDiff, a diffusion model that recovers crystal structures from PXRD given either the stoichiometry or, in a more challenging setting, the elemental constituents and total number of atoms in the unit cell. We evaluate on datasets where each stoichiometry has multiple polymorphs and all polymorphs of a given composition are held out together, ensuring that high performance reflects genuine use of the diffraction signal. XRDiff achieves strong structure recovery rates on simulated benchmarks, indicating that the model learns a spectrum-to-structure mapping precise enough to differentiate between polymorphs. To address generalization to experimental data, we compare a full-spectrum encoding against an encoding based on peak descriptors. The peak-based encoding generalizes substantially better, outperforming even a model trained on full spectra with augmentations fitted to the experimental noise distribution. These results demonstrate that representations robust to the noise and artifacts present in real-world PXRD offer a practical and scalable path toward closing the simulation-to-experiment gap, enabling zero-shot crystal structure solution from experimental PXRD with full or partial chemical composition input.

21.
PLOS Computational Biology 2026-06-11

MicroRNA target gene prediction model based on input-feature dependency and sample data expansion technique

作者:

by Yan Shao, Yazhou Li, Hexin Zhai, Shimin Dong Predicting microRNA target genes is essential for understanding their biological functions. This study developed a miRNA target gene prediction model based on input-feature dependency. Features were treated as multiple random variables, with marginal densities estimated using Gaussian mixture models (GMM) and dependencies captured by regular vine (R-vine) copula to derive joint probability density functions. We constructed class-conditional joint densities for positive and negative samples separately using GMM and R-vine copula, then combined these with prior probabilities using Bayes’ rule to obtain posterior probabilities of positive interactions, using a standard 0.5 probability threshold for deterministic prediction. To address insufficient data and class imbalance, hybrid distribution mega-trend diffusion was used to generate virtual samples for data augmentation. Computational validation showed high predictive performance even when only 30% of the training data were used. As proof-of-concept, we experimentally validated one predicted interaction (miR-8485 targeting JAK2) using dual-luciferase, cellular, and animal experiments, confirming the biological relevance of this specific model-generated prediction. These findings provide a valuable tool for understanding miRNA functions and disease mechanisms.

22.
arXiv (CS.CL) 2026-06-15

Be My Tutor: On-Policy Co-Distillation for Mutual LLM Improvement via Peer Feedback

We study multi-domain LLM training in which two models, each stronger in a different domain, co-evolve by tutoring each other through on-policy feedback. Unlike one-way distillation or single-model fine-tuning, our goal is mutual Pareto improvement: each model improves across domains without losing its original strength. To this end, we propose On-Policy Co-Distillation (OPCoD), where each student's self-distillation is conditioned on its own correct rollout and feedback from its peer. To make feedback exchange effective, OPCoD uses cognizance-based gating to decide when to give feedback and feedback anchoring to ground feedback in the problem. On Science Q\&A tasks, OPCoD consistently outperforms baselines and achieves Pareto improvement across all evaluated domain pairs and students.

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

Quantifying and Auditing LLM Evaluation via Positive–Unlabeled Learning

arXiv:2606.19057v1 Announce Type: cross Abstract: Large Language Models (LLMs) are increasingly used as judges for scalable evaluation, yet such LLM–as–a–Judge systems exhibit systematic biases that are decoupled from semantic quality, most notably verbosity bias. Meanwhile, human supervision is costly and typically selective, yielding reliable positive judgments but leaving most outputs unlabelled and potentially mixed in quality. We formulate LLM evaluation under selective human supervision as a positive–unlabelled learning problem and propose a geometric auditing framework based on Partial Optimal Transport. By aligning a small set of human–verified positives with a reliable subset of unlabelled outputs in a fixed embedding space, our method identifies human–consistent preferences and corrects biased judges without retraining. Experiments demonstrate improved alignment with human preferences, increased robustness to presentation biases, and interpretable confidence estimates, offering a scalable and statistically grounded alternative to existing LLM–as–a–judge pipelines.

24.
arXiv (CS.LG) 2026-06-15

Identifiable Markov Switching Models with Instantaneous Effects and Exponential Families

arXiv:2606.02231v2 Announce Type: replace-cross Abstract: Temporal systems often exhibit non-stationary behaviour, such as seasonal climate variation or glucose fluctuations in patients with type-1 diabetes. One way to model non-stationarity is through discrete latent regimes, i.e., stationary segments of time. Such systems induce a Markov Switching Model (MSM), a class of Hidden Markov Models with autoregressive dependencies among latent regimes and observed variables. Identifying latent regimes is challenging in the presence of frequent regime switches and nonlinear and non-Gaussian dynamics, particularly when there are instantaneous effects between the variables, e.g., due to slow rates of measurements. In this work, we establish the identifiability of both latent regimes and regime-dependent causal structures under temporal regime dependencies, nonlinear lagged and instantaneous effects, and independent noise from the exponential family. Our identifiability theory subsumes non-temporal mixtures of causal models. Furthermore, we introduce FlowMSM, a regime detection framework that can be paired with any stationary causal discovery method to recover regime-dependent causal structures. Experiments on synthetic benchmarks and a financial economics dataset demonstrate the effectiveness of our approach to detect latent regimes and discover causal structures from non-stationary time series.

25.
arXiv (CS.CL) 2026-06-19

Granularity-Regulated Adaptive Computational Efficiency for Optimal Verification in Test-Time Scaling

Test-time scaling (TTS) has emerged as a powerful paradigm for improving the reasoning performance of large language models (LLMs) by investing additional compute at inference time. A central component of TTS is the verifier, which selects or scores candidate solutions to guide the search process. While prior work has explored the benefit of verification, a fundamental question remains underexplored: what is the optimal granularity of verification under a given compute budget? Coarse-grained outcome reward models (ORMs) and fine-grained process reward models (PRMs) represent two extremes, yet neither alone achieves compute-optimality across all regimes. In this paper, we establish a unified theoretical framework, called GRACE (\underline{G}ranularity-\underline{R}egulated \underline{A}daptive \underline{C}omputational \underline{E}fficiency), that characterizes the optimal verification granularity as an explicit function of problem difficulty, verifier accuracy, and compute budget. We prove that there exists a phase transition: fine-grained verification dominates when either the compute budget is large or the problem is hard, whereas coarse-grained verification is preferred in the low-budget, easy-problem regime. Our theory unifies Best-of-$N$, beam search, and step-level MCTS within a single Pareto-optimality framework, and motivates an adaptive granularity strategy that provably achieves the compute-performance Pareto frontier. Empirical results on MATH-500, GSM8K, and AIME benchmarks corroborate all four theoretical claims, with our adaptive strategy outperforming fixed-granularity baselines by up to 3.1\% accuracy at matched compute.