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01.
arXiv (CS.LG) 2026-06-16

PHINN: Persistent Homology Inspired Neural Network for Rare-Event Time Series Generation

arXiv:2606.15452v1 Announce Type: new Abstract: Rare events in time series are critical to model but hard to learn due to data scarcity. Current generative models struggle with extreme values. We observe that rare events leave distinct topological fingerprints - transitions in Betti numbers from point-cloud embeddings - that are more stable and discriminative than statistical moments. We introduce PHINN, a flow-matching framework using dynamic Betti curves as conditioning signals and a persistence landscape loss for homology consistency. It scales to multivariate data, includes a natural-language interface to set Betti targets, supports cross-domain meta-learning and few-shot generation, and provides certified adversarial robustness. On financial, epidemiological, and multi-modal benchmarks, PHINN outperforms statistical and diffusion baselines in topological fidelity (beta-RMSE down 41-63%, transition accuracy up 84%) and matches jump-diffusion models in tail coverage while exceeding them in shape fidelity. All results have 95% confidence intervals.

02.
arXiv (quant-ph) 2026-06-15

Synchronization of Quasi-Particle Excitations in a Quantum Gas with Cavity-Mediated Interactions

arXiv:2504.17731v2 Announce Type: replace-cross Abstract: Driven-dissipative quantum systems can undergo transitions from stationary to dynamical phases, reflecting the emergence of collective non-equilibrium behavior. We study such a transition in a Bose-Einstein condensate coupled to an optical cavity and develop a cavity-assisted Bragg spectroscopy technique to resolve its collective modes. We observe dissipation-induced synchronization at the quasiparticle level, where two roton-like modes coalesce at an exceptional point. This reveals how dissipation microscopically drives collective dynamics and signals a precursor to a dynamical phase transition.

03.
arXiv (CS.AI) 2026-06-11

LaQual: An Automated Framework for LLM App Quality Evaluation

arXiv:2508.18636v2 Announce Type: replace-cross Abstract: Representing a new paradigm in software distribution, LLM app stores are rapidly emerging, offering users diverse choices for content generation, coding assistance, education, and more. However, current ranking and recommendation mechanisms in LLM app stores predominantly rely on static metrics, such as user interactions and favorites, making it challenging for users to efficiently identify high-quality apps. At the same time, current academic research focuses on specific vertical fields and lacks a general, automated evaluation framework applicable to the diverse LLM app ecosystem. To address the above challenges, we present LaQual, an automated framework for LLM app quality evaluation. LaQual integrates three key stages: (1) LLM app labeling and hierarchical classification for precise scenario mapping; (2) static indicator evaluation using time-weighted user engagement and functional capability indicators to filter low-quality apps; and (3) dynamic scenario-adapted evaluation, where an LLM generates scenario-specific evaluation metrics, scoring criteria, and tasks for comprehensive quality evaluation. Experiments on a mainstream LLM app store demonstrate the effectiveness of LaQual. Its automated scores show high consistency with human judgments. Through effective screening, LaQual can reduce the candidate LLM app pool by 66.7% to 81.3%. User studies further validate its significant outperformance over baseline systems, particularly in comparison efficiency (mean 5.45 vs. 3.30) and value of explanatory information (4.75 vs. 2.25). These results demonstrate that LaQual provides a scalable, objective, and user-centric solution for high-quality discovery and recommendation of LLM apps in real-world scenarios.

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

Petrov-Galerkin Variational Physics-Informed Neural Network Framework for Two-Dimensional Singularly Perturbed Problems

arXiv:2606.16510v1 Announce Type: cross Abstract: This study proposes a Petrov-Galerkin based Variational Physics-Informed Neural Network (VPINN) for efficiently solving two-dimensional singularly perturbed problems (SPPs) with one and two small perturbation parameters. The approach employs neural networks to construct the trial solution space, while tensor-product hat functions are adopted as test functions to enforce the variational form. To accurately resolve of sharp boundary layers, the variational form is implemented using a Petrov-Galerkin formulation. Dirichlet boundary conditions are imposed directly, while the source terms are computed using automatic differentiation. Computational experiments on standard two-dimensional problems demonstrate that the proposed method achieves high accuracy in both the maximum and L_2 norms. These results confirm the efficiency and robustness of the Petrov-Galerkin VPINN approach in accurately capturing the multiscale features of two-dimensional SPPs.

05.
arXiv (CS.AI) 2026-06-16

AI-Driven Framework for Adaptive Water Network Management with Proof-of-Concept Implementation: Addressing Non-Revenue Water in Jordan

arXiv:2606.15709v1 Announce Type: new Abstract: Jordan faces severe water scarcity with 50\% of water produced is lost to leakage, theft and metering issues also known as non-revenue water (NRW). Traditional reactive approaches have proven insufficient for sustained NRW reduction. This paper proposes an intelligent framework integrating EPANET hydraulic modeling, digital twin technology, SCADA systems, and large language model (LLM)-based AI agents for continuous network monitoring and adaptive decision-making. The system combines real-time data streams with physics-based simulation to detect anomalies, employing retrieval-augmented generation (RAG) for policy interpretation and function calling for network control. A proof-of-concept implementation validates technical feasibility using EPYT with offline LLMs (llama3.1:8b via Ollama) on a 1,164-junction Amman district network. The system demonstrates automated hydraulic simulation, flow-based anomaly detection aligned with water distribution zone (DZ) practice, and AI-generated health reports with response times under 2 minutes and zero API costs. Burst detection relies on local flow anomaly analysis: a 30.1~L/s simulated leak produces measurable flow redistribution in 15 pipes, flagging a 15-junction cluster that localises the burst – confirming alignment with water distribution zone (DZ) monitoring practice. The framework accommodates Jordan's intermittent supply patterns and limited automation through phased implementation, offering a scalable pathway for water-scarce regions to leverage intelligent automation for NRW reduction and operational efficiency.

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

Improving Visual Token Reduction via Rectifying Distortions for Efficient Multimodal LLM Inference

Recent advancements in Multimodal Large Language Models (MLLMs) have achieved remarkable success in vision-language tasks, yet the quadratic computational complexity arising from the vast number of visual tokens incurs significant memory and latency bottlenecks. While visual token reduction (VTR) strategies have been explored to mitigate this burden, existing methods overlook the positional and attentional consistency between the full and reduced sequences, resulting in a distorted representation. To this end, we propose RESTORE, a novel VTR framework that rectifies the positional and attentional distortions while maintaining efficiency. Specifically, we present a simple yet effective calibration method that restores lost visual attention by augmenting attention weights based on relative distances. We also introduce a distinctive anchor selection for token merging to mitigate information loss during feature averaging. Experimental results on multiple benchmarks demonstrate that our method consistently improves the accuracy of various reduction methods, achieving state-of-the-art performance while maintaining computational efficiency. Project page is available at https://cvlab.yonsei.ac.kr/projects/RESTORE

07.
Science (Express) 2026-05-21

DNA polymerization activates RNA cleavage of a reverse transcriptase–like antiviral enzyme | Science

作者: 未知作者

Defense-associated reverse transcriptases (DRTs) transcribe noncoding RNAs (ncRNAs) for antiviral defense, but the mechanisms of ncRNA-independent DRTs remain unclear. In this work, we show that a single DRT4 mediates RNA-targeting antiphage defense by integrating DNA polymerase, exonuclease, and RNA endonuclease activities. First, through an equilibrium between its DNA polymerase and exonuclease activities, DRT4 senses phage infection, as elevated dNTP levels shift the equilibrium toward polymerase activity, thereby promoting protein-primed single-stranded DNA (ssDNA) synthesis. Second, ssDNA of sufficient length, phage DNA-binding proteins, and deoxyguanosine triphosphate collectively activate an unusual RNA endonuclease activity of DRT4, excising 3′–guanosine monophosphate from both phage and host RNA to terminate infection. These findings reveal a distinctive immune strategy combining nucleic acid synthesis and degradation, expanding the functional landscape of DRTs for new DNA- and RNA-processing technologies.

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

Formal Verification of Learned Multi-Agent Communication Policies via Decision Tree Distillation

arXiv:2606.19632v1 Announce Type: cross Abstract: Multi-agent reinforcement learning (MARL) enables agents to develop coordination strategies through emergent communication, but neural policies lack the formal safety guarantees required for safety-critical robotic deployment in drone swarms and autonomous vehicle fleets. We present the first end-to-end framework for safety verification of learned multi-agent communication policies through policy abstraction: neural policies are distilled into interpretable decision trees, then formally verified, with empirical validation confirming that verified safety properties transfer to original networks. Our four-stage pipeline consists of domain-specific feature extraction from agent observations, decision tree distillation achieving 97.9% +/- 1.2% fidelity to neural policies, automated translation to PRISM probabilistic model checker specifications with complete feature-to-state-variable correspondence, and compositional verification of Probabilistic Computation Tree Logic (PCTL) properties via pairwise decomposition with union-bound aggregation and empirical neighbor modeling. Evaluating Vector-Quantized Variational Information Bottleneck (VQ-VIB) policies for multi-drone coordination with 5-7 agents, we verify 18 temporal logic properties across safety, liveness, and cooperation, achieving 88.9% property satisfaction with all five safety thresholds satisfied (0.3% collision probability vs. 1% threshold). Monte Carlo validation of original neural policies confirms that verified safety properties transfer with

09.
arXiv (CS.AI) 2026-06-15

MA-ProofBench: A Two-Tiered Evaluation of LLMs for Theorem Proving in Mathematical Analysis

arXiv:2606.13782v1 Announce Type: new Abstract: Large Language Models (LLMs) have made notable progress in automated theorem proving, yet existing formal benchmarks remain limited in both mathematical coverage and difficulty. Most are concentrated in areas that are easier to formalize, such as algebra and elementary number theory, and provide limited coverage of subfields that require deeper reasoning, including mathematical analysis. To address this gap, we introduce MA-ProofBench, to the best of our knowledge, the first formal theorem-proving benchmark dedicated to Mathematical Analysis. The benchmark contains 200 formalized theorems covering 6 core topics and 27 subcategories, including measure and integration theory, complex analysis, and functional analysis. The problems are divided into two difficulty levels, an undergraduate level (Level I, 100 problems) and a Ph.D. qualifying level (Level II, 100 problems), to evaluate how well LLMs perform formal reasoning at different mathematical depths. Each problem is constructed through a human-led, LLM-assisted formalization pipeline followed by independent expert review, ensuring that the formal statements remain faithful to the original mathematics. We evaluate a range of recent general-purpose reasoning models and formal theorem provers on MA-ProofBench. However, most models perform poorly: even the best-performing model, GPT-5.5, achieves only 16% Pass@8 on Level I and 5% on Level II, while most models stay close to 0% on Level II. Further analysis identifies Mathlib hallucinations and incomplete proofs as the two dominant failure modes, while an evaluation on the natural-language version of the benchmark exposes a clear gap between informal and formal reasoning. MA-ProofBench is intended to serve as a reliable reference for tracking progress in formal mathematical reasoning in advanced domains.

10.
PLOS Medicine 2026-06-02

Proteomic signatures of early retinal neurodegeneration in type 2 diabetes mellitus

作者:

by Huangdong Li, Ziyu Zhu, Shaopeng Yang, Weijing Cheng, Shaoying Tan, Zhuoyao Xin, Lei Zhang, Zhuoting Zhu, Shida Chen, Wenyong Huang, Wei Wang Background Retinal neurodegeneration is an early and independent feature of diabetic retinal disease and has been proposed as a window into the systemic neural consequences of diabetes, yet accessible molecular biomarkers and individualized prediction tools remain scarce. We aimed to identify circulating plasma protein signatures of diabetic retinal neurodegeneration (DRN) and to translate them into a clinically usable risk prediction system. Methods and findings In this multi-cohort prospective observational study, we integrated high-throughput plasma proteomics with longitudinal optical coherence tomography (OCT) in two independent populations. The discovery cohort comprised 1,492 participants had baseline plasma proteomics and OCT, and 1,218 were followed with repeated OCT over 6 years in Guangzhou Diabetic Eye Study (GDES). DRN was quantified by the annualized OCT-derived retinal nerve fiber layer thinning rate. In multivariable analyses adjusted for age, sex, smoking, systolic blood pressure, HbA1c, and diabetes duration, we identified 71 plasma proteins associated with development and progression of DRN. These proteins mapped onto pathways governing inflammatory immune recruitment, extracellular matrix remodeling, and microvascular homeostasis, providing a plausible biological basis for DRN. We developed a proteomics-based DRN model (Pro-DRN) using eight machine learning (ML) algorithms, including XGBoost and LightGBM. In the independent test set, Pro-DRN achieved a C-index of 0.860, rising to 0.908 when integrated with clinical variables. Compared with six conventional models, Pro-DRN improved discrimination (ΔC-index 0.137 to 0.159; all P 

11.
arXiv (CS.CL) 2026-06-19

MedRLM: Recursive Multimodal Health Intelligence for Long-Context Clinical Reasoning, Sensor-Guided Screening, Evidence-Grounded Decision Support, and Community-to-Tertiary Referral Optimization

Real-world clinical decision support requires reasoning over heterogeneous and longitudinal patient information rather than answering isolated medical questions. However, current medical large language models and retrieval-augmented generation systems often rely on single-step prompting or retrieval, which can be fragile when clinical evidence is distributed across long electronic health records, medical images, sensor streams, guidelines, and referral constraints. This paper proposes MedRLM, a Recursive Multimodal Health Intelligence framework for long-context clinical reasoning, sensor-guided screening, and community-to-tertiary referral support. Instead of compressing all patient information into one prompt, MedRLM treats the patient case as an external clinical environment that can be recursively inspected, decomposed, retrieved, verified, and synthesized. The framework coordinates specialized agents for clinical text, longitudinal EHR, medical imaging, physiological sensor signals, guideline retrieval, uncertainty auditing, and referral planning. It further introduces a Clinical Evidence Graph Memory to connect patient-specific observations with retrieved evidence, standardized definitions, sensor-derived biomarkers, and referral criteria. A sensor-guided recursive triggering mechanism activates deeper reasoning when abnormal physiological or behavioral patterns are detected, while uncertainty-gated refinement supports clinician review for high-risk or low-confidence cases. We also outline a real-data evaluation design using public and credentialed clinical datasets spanning EHR, radiology, ECG, ICU time series, and referral-proxy outcomes. MedRLM aims to move medical AI from static question answering toward auditable, multimodal, and workflow-aware clinical decision support.

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

FutureOmni: Evaluating Future Forecasting from Omni-Modal Context for Multimodal LLMs

Although Multimodal Large Language Models (MLLMs) demonstrate strong omni-modal perception, their ability to forecast future events from audio-visual cues remains largely unexplored, as existing benchmarks focus mainly on retrospective understanding. To bridge this gap, we introduce FutureOmni, the first benchmark designed to evaluate omni-modal future forecasting from audio-visual environments. The evaluated models are required to perform cross-modal causal and temporal reasoning, as well as effectively leverage internal knowledge to predict future events. FutureOmni is constructed via a scalable LLM-assisted, human-in-the-loop pipeline and contains 919 videos and 1,034 multiple-choice QA pairs across 8 primary domains. Evaluations on 13 omni-modal and 7 video-only models show that current systems struggle with audio-visual future prediction, particularly in speech-heavy scenarios, with the best accuracy of 64.8% achieved by Gemini 3 Flash. To mitigate this limitation, we curate a 7K-sample instruction-tuning dataset and propose an Omni-Modal Future Forecasting (OFF) training strategy. Evaluations on FutureOmni and popular audio-visual and video-only benchmarks demonstrate that OFF enhances future forecasting and generalization. We publicly release all code (https://github.com/OpenMOSS/FutureOmni) and datasets (https://huggingface.co/datasets/OpenMOSS-Team/FutureOmni).

13.
arXiv (CS.LG) 2026-06-16

Federated Foundation Language Model Post-Training Should Focus on Open-Source Models

arXiv:2505.23593v4 Announce Type: replace Abstract: Post-training of foundation language models has emerged as a promising research domain in federated learning (FL) with the goal to enable privacy-preserving model improvements and adaptations to user's downstream tasks. Recent advances in this area adopt centralized post-training approaches that build upon black-box foundation language models where there is no access to model weights and architecture details. Although the use of black-box models has been successful in centralized post-training, their blind replication in FL raises several concerns. Our opinion is that using black-box models in FL contradicts the core principles of federation such as data privacy and autonomy. In this paper, we critically analyze the usage of black-box models in federated post-training, and provide a detailed account of various aspects of openness and their implications for FL.

14.
medRxiv (Medicine) 2026-06-18

Chest X-Ray as a critical screening tool for Household Contacts of TB: Lessons from Three Years of Programmatic Data in India

Introduction: Household contacts (HHCs) of pulmonary TB patients remain at high risk for TB infection and disease progression, yet many remain asymptomatic and are missed by symptom-screening pathways. While India expanded its TB preventative guidelines to include all HHCs in 2021, chest X-ray (CXR) screening continues to be used selectively, representing a missed opportunity in early case detection. Methods: The analysis uses programmatic data from Project JEET 2.0 (Joint Effort for Elimination of Tuberculosis), implemented by the William J. Clinton Foundation in India, between October 2021 and March 2024. Eligible HHCs (>=5 years) were offered CXR screening as part of TB preventive therapy (TPT) evaluation. Descriptive and multivariable analyses examined predictors of CXR uptake and TB yield. A two-stage logistic regression model estimated potential TB yield under universal CXR coverage. Model performance was evaluated using the area under the curve (AUC), and bootstrap simulations generated counterfactual estimates of missed TB cases. Results: Among 1,034,621 HHCs, 1.02% individuals were found positive for TB, which includes 7,786 HHCs who were on TB treatment already, while an additional 2,812 were identified during pre-TPT evaluation. Among eligible HHCs (n = 1,026,835), 70% were screened with CXR, of which 2.4% had suggestive TB findings. Of these, 79% went for further TB assessment. Symptomatic HHCs were more likely to be CXR screened (84% vs 69%) and assessed for TB, yet two-thirds of all detected TB cases were asymptomatic. It is estimated that universal CXR coverage and TB testing for suggestive cases can increase TB detection by at least 87%. Conclusion: The study provides a scalable approach to expand CXR coverage through public-private partnerships, enabling early TB detection among HHCs, especially among asymptomatic contacts. Future implementations will benefit from integrating AI-enabled reading, along with systematic follow up for those with suggestive findings.

15.
medRxiv (Medicine) 2026-06-22

How knowledge shapes community stigma and social support for women seeking abortion in the Democratic Republic of Congo: A cross-sectional study.

Background The Democratic Republic of Congo (DRC) bears one of the highest maternal mortality ratios globally (746 per 100,000 live births), with nearly 11% of deaths attributable to complications of unsafe abortion. Despite ratification of the Maputo Protocol and related national policies, access to safe abortion remains limited, largely due to entrenched stigma. Social support, encompassing emotional, informational, and instrumental assistance, is critical in shaping womens abortion-seeking behaviors and health outcomes. This study examines the influence of community-level knowledge on stigma and social support for women seeking abortion care. Methods A cross-sectional survey was conducted from May 2024 to June 2024 among 1,715 adults in Kinshasa and North Kivu provinces. Analyses focused on a sub-sample of 574 respondents reporting familiarity with women who had undergone abortion. Structural Equation Modeling (SEM) was applied to estimate direct and indirect pathways linking community knowledge, stigma, and social support. Results Two core knowledge indicators, recognition of abortion as a safe medical procedure and awareness of legal conditions for access, were significantly associated with outcomes. A one-unit increase in knowledge corresponded to a 0.39-point increase in social support and a 0.19-point reduction in stigma. Enhanced knowledge promoted empathetic attitudes, reinforced practical support, and mitigated moralizing judgments toward women seeking abortion. Conclusions Strengthening community knowledge emerges as a strategic lever to reduce abortion-related stigma and enhance social support in the DRC. These findings underscore the importance of integrating stigma-reduction and knowledge-enhancement interventions into reproductive health programs to improve womens access to safe and dignified abortion care.

17.
arXiv (math.PR) 2026-06-16

Joint convergence in Wiener chaos via transport hierarchy and Malliavin covariances

arXiv:2606.14812v1 Announce Type: new Abstract: We study the joint convergence in distribution of a sequence $X_N = I_p(f_N)$ of multiple Wiener–Itô integrals of order $p\geq 2$ that converges to a Gaussian limit $Z\sim N(0,\sigma^2)$, together with another sequence $Y_N = I_q(g_N)$ converging in law. The central finding is that the joint convergence of $(X_N, Y_N)$ is completely governed by the asymptotic behavior of the iterated Malliavin covariances $Y_{r+1,N} = \langle DX_N, DY_{r,N}\rangle_H$, $r\geq 0$: joint convergence holds as soon as these covariances converge jointly with $Y_N$, and the structure of the limiting distribution is then explicitly determined by their limits. Moreover, the convergence of the Malliavin covariances is necessary for joint convergence, as shown by a counterexample. When $q

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

ReQAT: Achieving Full-Precision Reasoning Accuracy with 4-bit Floating-Point Quantization-Aware Training

arXiv:2606.15682v1 Announce Type: new Abstract: Large Reasoning Models (LRMs) achieve strong problem-solving through long chain-of-thought, but their deployment is constrained by the high cost of full-precision inference and growing KV cache footprints. Microscaled FP4 formats enable efficient FP4 deployment; however, fully quantizing weights, activations, and KV caches (W4A4KV4) causes severe reasoning degradation that existing PTQ and QAT fail to recover. We identify that FP4 failures concentrate on low-entropy tokens–precise symbolic commitments such as digits and operators–where quantization noise inflates sampling errors that cascade through reasoning traces. Based on this insight, we propose ReQAT, a reasoning-centric FP4 training framework with three components: (i) Trace-Aligned QAT (TAQ), which revisits identical reasoning traces to focus updates on critical low-entropy decisions; (ii) Selective Entropy Minimization (SEM), which reinforces confidence at low-entropy positions; and (iii) Q-FIT, a quantization-friendly initialization that jointly calibrates RoPE-consistent KV cache transformations to stabilize QAT. Under the same training budget, ReQAT not only recovers but surpasses BF16 fine-tuning accuracy, while delivering up to 3.9x throughput speedup on NVIDIA DGX Spark and 3.1x on B200.

20.
arXiv (CS.AI) 2026-06-19

VERITAS: Verifier-Guided Proof Search for Zero-Shot Formal Theorem Proving

arXiv:2606.19399v1 Announce Type: cross Abstract: LLM-based formal provers often collapse rich verifier signals (syntax errors, type mismatches, partial goal progress) into a binary pass/fail bit. We present VERITAS, a zero-shot framework that routes every verifier signal back into proof search through a two-phase protocol: Best-of-N sampling first, then a critic-guided MCTS pass that ingests Phase 1 failures as explicit negative examples. The protocol preserves every theorem solved by its own Phase 1 sweep, so Phase 2's additional solves are attributable to feedback-driven exploration. VERITAS reaches 40.6% on miniF2F (vs. an independently run Best-of-5 at 36.9%, Portfolio 26.2%) and 7.3% on VERITAS-CombiBench, a 55-theorem combinatorics benchmark we release on which Best-of-5 (1.8%) falls below Portfolio (3.6%), exposing that unguided sampling hurts when correct lemma names must be recovered iteratively from verifier feedback. Artifacts are available on GitHub.

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

CheXGenBench: A Unified Benchmark For Fidelity, Privacy and Utility of Synthetic Chest Radiographs

Structured benchmarks have advanced text-conditional image generation for real-world imagery, however, no such benchmark exists for synthetic radiograph generation. Despite being a highly active area of research, existing studies continue adopting inconsistent evaluation protocols and lack a unified assessment of the three most critical criteria: generative fidelity, privacy risk, and downstream utility. To address these limitations, we introduce CheXGenBench, the first unified evaluation framework for synthetic chest radiograph generation that simultaneously assesses fidelity, privacy risks, and downstream utility across frontier text-to-image (T2I) generative models. Our evaluation protocol, comprising over 20 quantitative metrics, covers 11 leading T2I architectures with plug-and-play integration for newer models. Through a rigorous and fair evaluation protocol, we establish comprehensive baseline state-of-the-art (SoTA) performances across all dimensions to guide future research. Furthermore, our results uncover several limitations of current generative models, which include first, even SoTA models struggle with long-tailed medical distributions; second, models pose high privacy risks regardless of fidelity quality; and third, while synthetic data already benefits downstream classification, it is of limited utility for downstream multimodal tasks. Drawing from these results, we propose concrete research directions to advance the field. The code is available at https://github.com/Raman1121/CheXGenBench

22.
arXiv (CS.LG) 2026-06-12

Thermodynamic assessment of machine learning models for solid-state synthesis prediction

arXiv:2602.04075v2 Announce Type: replace-cross Abstract: Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning from large databases of successfully synthesized materials. Here, we assess the alignment of several recently introduced synthesis prediction models with material and reaction thermodynamics, quantified by the energy with respect to the convex hull and a metric accounting for thermodynamic selectivity of enumerated synthesis reactions. A dataset of successful synthesis recipes was used to determine the likely bounds on both quantities beyond which materials can be deemed unlikely to be synthesized. With these bounds as context, thermodynamic quantities were computed using the CHGNet foundation potential for thousands of new hypothetical materials generated using the Chemeleon generative model. Four recently published machine learning models for synthesizability prediction were applied to this same dataset, and the resultant predictions were considered against computed thermodynamics. We find these models generally overpredict the likelihood of synthesis, but some model scores do trend with thermodynamic heuristics, assigning lower scores to materials that are less stable or do not have an available synthesis recipe that is calculated to be thermodynamically selective. In total, this work identifies existing gaps in machine learning models for materials synthesis and introduces a new approach to assess their quality in the absence of extensive negative examples (failed syntheses).

23.
arXiv (CS.AI) 2026-06-11

Reinforcement Learning Disrupts Gradient-Based Adversarial Optimization

arXiv:2606.12251v1 Announce Type: cross Abstract: Gradient-based adversarial attacks remain a dominant threat to deep neural networks (DNNs), as they exploit gradient information to efficiently optimize adversarial perturbations. To address this, we investigate whether reinforcement learning (RL) training can disrupt the gradient structure used by attackers by training image classifiers with policy-gradient objectives and epsilon-greedy exploration. Through systematic experiments across CIFAR-10, CIFAR-100, and ImageNet-100 with multiple architectures, we find that RL-trained classifiers significantly disrupt gradient-based adversarial optimization. To explain this, we conduct a comprehensive mechanism analysis using loss landscape visualization, static and dynamic gradient indicators, and predictive entropy. Our analysis reveals that RL acts as an implicit regularizer, producing models with highly unstable gradient directions and smaller gradient magnitudes. This combination makes each PGD step both unreliable in direction and limited in magnitude, causing gradient-based attacks to fail within practical iteration budgets. We further show that combining RL with adversarial training (RL-adv) provides a dual-layer defense operating at two complementary levels: RL degrades gradient information available to attackers (gradient-level defense), while adversarial training strengthens decision boundaries (boundary-level defense). RL-adv achieves the highest robustness across all major attack types evaluated, including gradient-based (PGD, AutoAttack), transfer-based, and query-based attacks, outperforming SL-adv by a significant margin. These findings identify RL-induced gradient disruption as a complementary robustness mechanism and motivate future research on hybrid SL-RL training schedules that combine SL's efficiency with RL's gradient-regularization properties.

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

Contextualizing Biological Language Models across Modalities via Logit-Space Contrastive Alignment

arXiv:2606.18703v1 Announce Type: new Abstract: Pretrained biological language models expose per-token probability distributions through masked-token prediction, providing the likelihood interface central to sequence design, variant scoring, and mechanistic interpretation. Yet these distributions are learned from broad unlabeled corpora and are not naturally conditioned on task-specific biological contexts such as interaction partners, cellular environments, or therapeutic interventions. Existing contextual matching methods often distort this interface through pooled embeddings, contrastive latent spaces, or task-specific prediction heads. We introduce LOGICA (Logit-space Contrastive Alignment), a framework for context-conditioned prediction that performs contrastive learning directly in output-logit space. Using gated cross-modal adapters compatible with each model's native token head, LOGICA preserves the pretrained likelihood interface and converts contextualized token log-likelihoods into matching scores. Alignment is defined through context-sensitive token probabilities rather than proximity in a shared embedding space, enabling learning from sparse paired data across models with distinct vocabularies, without a shared tokenizer or decoder. LOGICA is particularly effective for mutation-local variant ranking, where comparisons reduce to context-conditioned likelihoods of mutant tokens at perturbed sites. Across protein–ligand binding, TCR–peptide activity, and drug-conditioned resistance prediction, LOGICA improves over prior state-of-the-art methods, including matched latent-contrastive and conditional MLM baselines, while retaining a token-level interface for interpretation and generation. On held-out-gene single-mutation drug-resistance prediction, LOGICA improves AUC from near-random latent-space baselines of $\sim$0.55 to $\sim$0.65.

25.
arXiv (math.PR) 2026-06-15

Scaling limits of multitype Bienaymé trees

arXiv:2507.23241v2 Announce Type: replace Abstract: We consider critical multitype Bienaymé trees that are either irreducible or possess a critical irreducible component with attached subcritical components. These trees are studied under two distinct conditioning frameworks: first, conditioning on the value of a linear combination of the numbers of vertices of given types; and second, conditioning on the precise number of vertices belonging to a selected subset of types. We prove that, under a finite exponential moment condition, the scaling limit as the tree size tends to infinity is given by the Brownian Continuum Random Tree. Additionally, we establish strong nonasymptotic tail bounds for the height of such trees. Our main tools include a flattening operation applied to multitype trees and sharp estimates regarding the structure of monotype trees with a given sequence of degrees.