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

LAST: Bridging Vision-Language and Action Manifolds via Gromov-Wasserstein Alignment

We take a Gromov-Wasserstein perspective on Vision-Language-Action (VLA) learning, where the goal is to make the relational geometry of action representations compatible with the semantic geometry of VL embeddings. However, this alignment is non-trivial due to the mathematical heterogeneity between the domains: the semantic space of vision-language is topologically linear and isotropic, whereas the physical manifold of robotic action is non-Euclidean and anisotropic. Their disjoint metric structures render direct regression ill-posed. To resolve this incompatibility, we introduce LAST (Lie-algebraic Action Space Tokenizer), which reconstructs the action space to establish local metric compatibility with the VL modality via a two-stage transformation: (1) Global Topological Linearization: linearizing the action manifold via Lie-algebraic mapping, converting trajectories into a fixed-length, physically additive representation. (2) Local Metric Discretization: hierarchically discretizing the representation into schemas and whitened residuals, yielding approximately isotropic local charts that are statistically aligned with the semantic metric. By resolving the structural mismatch at both global and local levels, LAST enables VLA models with superior convergence and generalizability.

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

Machine Learning and the Random Walk Puzzle: Forecasting the CAD/USD Exchange Rate with Expanding Window Evaluation and SHAP Interpretability

arXiv:2606.15058v1 Announce Type: new Abstract: This study examines whether machine learning (ML) models can outperform the naive random walk benchmark in forecasting the monthly USD/CAD exchange rate. Using daily data from the Bank of Canada spanning January 2017 to May 2026, resampled into 113 monthly observations, five ML models are evaluated: linear regression, random forest, gradient boosting, XGBoost, and AdaBoost. These models are benchmarked against the naive random walk model and exponential smoothing with Holt-Winters seasonality (ETS). All models are evaluated using an expanding-window framework to maintain strict out-of-sample integrity, and forecast-accuracy differences are assessed using the Diebold-Mariano (DM) test. Structural break detection identifies four significant breakpoints in the series, corresponding to the escalation of the US-China trade war in 2018, the COVID-19 economic recovery in 2020, the peak of the Bank of Canada rate-hiking cycle in 2022, and the start of the Bank of Canada rate-cutting cycle in 2024. SHAP, or Shapley Additive Explanations, analysis is applied to interpret the drivers of the best-performing ML model. The results show that the naive random walk model remains a formidable benchmark. Linear regression is the only model that statistically outperforms the naive random walk model, with a DM statistic of 3.0585 and a p value of 0.0071, whereas the ML ensemble models show only marginal differences. Random Forest with an expanding-window framework achieves the lowest MAPE of 1.17 percent among all models except the random walk. SHAP analysis confirms that short-term lags, particularly lag1 and lag2, and recent rolling means dominate predictions, consistent with the near-random-walk behavior of exchange rates.

03.
arXiv (quant-ph) 2026-06-17

Tripartite entanglement of remote atomic qubits

arXiv:2606.17173v1 Announce Type: new Abstract: Distributed entanglement across multi-node quantum networks is essential for a wide range of quantum technologies, including modular quantum computers, distributed sensing and metrology, and multi-party secure communication protocols. Such large-scale quantum networks will require photonic interconnects to generate and sustain entangled states across localized nodes. Previously, three-node distributed Greenberger-Horne-Zeilinger (GHZ) states have been generated between solid-state qubits and atomic ensembles, but not yet in the platform of individual atomic qubits, which can be replicated, detected, and individually controlled with high fidelity. Here we report the first fully-distributed GHZ state of qubits across a three-node quantum network of single atomic memories, using photonic interconnects. We achieve a bounded fidelity of $0.841(17) \leq \mathcal{F} \leq 0.881(17)$ at an entanglement generation rate of 0.095(5)/sec and measure a clear violation of Mermin's inequality while closing the detection loophole for the first time in a fully-distributed multipartite entangled state.

04.
medRxiv (Medicine) 2026-06-11

Ferritin across long-term conditions in England: cross-sectional primary care study

Background Iron deficiency (ID) is a readily treatable condition once identified. Ferritin is the primary diagnostic marker, but cut-offs vary and inflammation complicates interpretation in patients with long-term conditions (LTCs). Aim To describe ferritin distribution and the prevalence of threshold-defined low ferritin in adults with and without LTCs in primary care. Design and setting Cross-sectional observational study using routinely collected electronic health records from a national primary care database in England (1st January 2015 to 31st December 2021). Method Adults with >1 ferritin test in Clinical Practice Research Datalink (CPRD) Aurum were included. LTCs were identified using validated primary-care code lists. Outcomes included ferritin distribution and threshold-defined ID prevalence using World Health Organization (WHO) (

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

MorphStrata: Layer-Specific Perturbations for Generating Morphence Students in Time-Series Moving Target Defense

arXiv:2606.17435v1 Announce Type: new Abstract: Time-series forecasting models remain vulnerable to gradient-based adversarial attacks while existing defense mechanisms typically incur a trade-off in robustness for bounded response and compute cost. The problem is pronounced in Moving Target Defense where maintaining multiple randomized model instances substantially exacerbates the training overhead. In this work, we introduce MorphStrata, a student generation strategy with selective, layer-specific stochastic noise injection that extends the traditional Morphence defense. MorphStrata uses a Transformer backbone as the teacher and perturbs randomly selected architectural blocks to create structured heterogeneity across student models in response to varied data distributions and threat models. We evaluate against vanilla Transformer and Morphence backbones on a suite of benchmarks including the Jena Climate, Electricity Load Diagrams, and Appliances Energy Prediction using FGSM, BIM and PGD attacks across multiple attack strengths. Across datasets and attack regimes, the proposed ensemble maintains comparable adversarial RMSE. Specifically, for high entropy, periodic datasets as in the case of the AEP data, MorphStrata achieves the lowest RMSE across all attacks and perturbation budgets, improving over the static baseline by up to 24.11% and 97.97% under FGSM and BIM respectively at an epsilon value of 0.5 over 30 randomized trials. Targeting the layers to generate MorphStrata students accounts for less than 1% increase in train-times over the Morphence MTD baseline for most of the experiments, while accounting for double digit gains in adversarial RMSE reduction. We also observe a positive correlation between higher pairwise L2 distance (among generated students) and overall defense effectiveness. In summary, MorphStrata maintains adversarial robustness as an MTD defense at marginal cost deltas when compared to existing baselines.

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

CFCamo: A Counterfactual Detect-or-Abstain Framework for Camouflaged Object Detection

Vision-language reinforcement learning has recently shown strong target-present localization for camouflaged object detection (COD). Yet localization is only one side of the decision: when the agent faces an ordinary image with no camouflaged target, will it still claim that a camouflaged object exists? Standard COD training and evaluation data are positive-only, so agents optimized under this setting can acquire an over-detect bias, a task-specific form of object hallucination that standard COD evaluation leaves unmeasured. To quantify this target-absent behavior, we construct Counterfactual COD (CF-COD), a paired benchmark that removes the camouflaged target from each held-out COD evaluation image while preserving a plausible background. CF-COD evaluates whether a model detects the target on the original image and abstains on the target-absent counterfactual, summarized by Pair Accuracy (PA). We further introduce CFCamo, a paired counterfactual framework for COD with abstention. For training, CFCamo optimizes a Qwen3-VL-4B-Instruct agent with Counterfactual Sequence Policy Optimization (CSPO), which samples paired original-counterfactual rollouts and uses a Counterfactual Paired Reward (CPR) to couple original-image detection with counterfactual abstention. On CAMO-test, CFCamo improves S_alpha by +3.7 pp over the prior RL-based COD baseline; across CF-COD, it reaches 80.0-90.8% PA. Ablations show that removing counterfactual coupling reduces PA to 1.4-5.2% despite strong target-present COD scores, showing that target-present evaluation alone does not characterize detect-or-abstain behavior. Overall, these results indicate that CFCamo improves COD agents by coupling target-present detection with target-absent abstention, rather than merely strengthening target-present localization. Code and data are available at https://github.com/suhang2000/CFCamo.

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

From AGI to ASI

arXiv:2606.12683v1 Announce Type: new Abstract: Over the last decade, building human-level artificial general intelligence has moved from far-fetched speculation to being a concrete next-decade target for many of the largest AI organisations. Achieving this goal would have profound and far-reaching impacts on human society, which raises many complex questions for the decade ahead. This report investigates how AI itself might continue to develop in a post-AGI world along the continuum of machine intelligence. The endpoint of this continuum, Universal AI, is theoretically well understood, which provides some formal grounding for the main focus of this report: the transition from human-level AGI to artificial general superintelligence, which, intuitively, can be understood as a system that is more intelligent and cognitively capable than large organisations of humans. After characterizing ASI, the report discusses four potential pathways from AGI to ASI: scaling AGI, AI paradigm shifts, recursive improvement, and ASI emerging from large-scale multi-agent collectives. The report then discusses possible frictions and bottlenecks along these pathways. Determining whether the impact of these frictions will be negligible or substantial raises a number of concrete open research questions. Due to large uncertainties for predicting ASI progress, it cannot be ruled out that AI progress might continue to accelerate over the next years. This could imply that the image of a single transformative step change, caused by the introduction of human-level AGI into our society, could be inaccurate. More apt might be the prospect of a series of transformative societal changes caused by AI-enabled progress and breakthroughs across many areas of science and technology. Preparing for this prospect requires a massively interdisciplinary endeavour of global scope and interest.

08.
arXiv (CS.AI) 2026-06-15

An Agentic Retrieval Framework for Autonomous Context-Aware Data Quality Assessment

arXiv:2606.13692v1 Announce Type: cross Abstract: Data quality assessment is a critical prerequisite for effective data analytics and data-driven decision-making, yet it remains a challenging task due to the inherently context-dependent nature of data quality. Existing approaches often rely on static rules or manual assessment strategies, limiting their adaptability to diverse usage scenarios and constraining automation at scale. Recent advances in artificial intelligence, particularly large language models, offer new opportunities for automating data quality assessment, but raise concerns related to reliability, grounding, and execution safety. In this paper, we propose a unified agentic-retrieval framework for autonomous context-aware data quality assessment. The framework interprets natural-language descriptions of intended data usage, derives context-aware assessment strategies, and generates executable validation logic through a multi-agent workflow. To ensure operational reliability, the framework introduces a feasibility validation stage that evaluates the realism and executability of generated assessment specifications before execution, enabling iterative refinement when necessary. Accepted validation logic is executed deterministically to guarantee reproducible and auditable results. We implement the proposed framework as an end-to-end prototype and evaluate it across multiple usage scenarios applied to the same dataset. The results demonstrate that assessment outcomes adapt meaningfully to different intended uses, while feasibility-gated execution reduces unrealistic or non-executable rule generation. The proposed approach provides a practical foundation for deploying autonomous yet controlled data quality assessment in modern data-driven environments.

09.
arXiv (CS.LG) 2026-06-16

Branching Flows: Discrete, Continuous, and Manifold Flow Matching with Splits and Deletions

arXiv:2511.09465v4 Announce Type: replace-cross Abstract: Diffusion and flow matching approaches to generative modeling have shown promise in domains where the state space is continuous, such as image generation or protein folding & design, and discrete, exemplified by diffusion large language models. They offer a natural fit when the number of elements in a state is fixed in advance (e.g. images), but require ad hoc solutions when, for example, the length of a response from a large language model, or the number of amino acids in a protein chain is not known a priori. Here we propose Branching Flows, a generative modeling framework that, like diffusion and flow matching approaches, transports a simple distribution to the data distribution. But in Branching Flows, the elements in the state evolve over a forest of binary trees, branching and dying stochastically with rates that are learned by the model. This allows the model to control, during generation, the number of elements in the sequence. We also show that Branching Flows can compose with any flow matching base process on discrete sets, continuous Euclidean spaces, smooth manifolds, and `multimodal' product spaces that mix these components. We demonstrate this in three domains: small molecule generation (multimodal), antibody sequence generation (discrete), and protein backbone generation (multimodal), and show that Branching Flows is a capable distribution learner with a stable learning objective, and that it enables new capabilities.

10.
arXiv (CS.LG) 2026-06-11

Spectrally Regularized Latent Flow Matching for Turbulence Generation

arXiv:2606.11691v1 Announce Type: new Abstract: Latent diffusion and flow matching have emerged as leading approaches for synthetic turbulence generation, yet they systematically under-represent dissipation-range amplitudes. We introduce a latent flow matching framework with a spectrally regularized compression stage that directly targets this failure mode. On a 256^2 DNS dataset at Re_f \approx 2250, replacing an MSE-trained VAE with a zone-weighted log-spectral objective raises deep-dissipation retained spectral power from 25% to 94% in reconstruction and from 20% to 79% in unconditional generation. The improved latent representation also yields a substantially better sampling cost-fidelity tradeoff: the MSE-trained latent space imposes a fundamental quality ceiling near DD bias -0.70 that no integrator or step-count can overcome, while the spectrally regularized latent space reaches DD bias -0.117 at just 20 function evaluations. Mechanistically, encoder-decoder swap experiments show that the improvement is driven primarily by encoder-induced latent reorganization rather than decoder capacity, while a support-amplitude decomposition reveals that MSE-trained models behave as conservative suppression models, minimizing pointwise error by attenuating intermittent high-wavenumber structure. Both pipelines recover the second-order structure function and the correct sign of S_3, indicating the correct cascade direction without explicit supervision. A small residual gap in the magnitude of S_3 suggests that phase-coherent triadic organization remains a complementary axis to amplitude fidelity for future generative turbulence models.

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

MORTAR: Multi-turn Metamorphic Testing for LLM-based Dialogue Systems

With the widespread application of LLM-based dialogue systems in daily life, quality assurance has become more important than ever. Recent research has successfully introduced methods to identify unexpected behaviour in single-turn testing scenarios. However, multi-turn interaction is the common real-world usage of dialogue systems, yet testing methods for such interactions remain underexplored. This is largely due to the oracle problem in multi-turn testing, which continues to pose a significant challenge for dialogue system developers and researchers. In this paper, we propose MORTAR, a metamorphic multi-turn dialogue testing approach, which mitigates the test oracle problem in testing LLM-based dialogue systems. MORTAR formalises the multi-turn testing for dialogue systems, and automates the generation of question-answer dialogue test cases with multiple dialogue-level perturbations and metamorphic relations (MRs). The automated MR matching mechanism allows MORTAR more flexibility and efficiency in metamorphic testing. The proposed approach is fully automated without reliance on LLM judges. In testing six popular LLM-based dialogue systems, MORTAR reaches significantly better effectiveness with over 150\% more bugs revealed per test case when compared to the single-turn metamorphic testing baseline. Regarding the quality of bugs, MORTAR reveals higher-quality bugs in terms of diversity, precision and uniqueness. MORTAR is expected to inspire more multi-turn testing approaches, and assist developers in evaluating the dialogue system performance more comprehensively with constrained test resources and budget.

12.
arXiv (CS.LG) 2026-06-19

Weighted Bayesian Conformal Prediction

arXiv:2604.06464v2 Announce Type: replace Abstract: Conformal prediction provides distribution-free prediction intervals with finite-sample coverage guarantees, and recent work by Snell \& Griffiths reframes it as Bayesian Quadrature (BQ-CP), yielding powerful data-conditional guarantees via Dirichlet posteriors over thresholds. However, BQ-CP fundamentally requires the i.i.d. assumption. Meanwhile, weighted conformal prediction handles distribution shift via importance weights but remains frequentist, producing only point-estimate thresholds. We propose Weighted Bayesian Conformal Prediction (WBCP), which generalizes BQ-CP to arbitrary importance-weighted settings by replacing the uniform Dirichlet $\Dir(1,\ldots,1)$ with a weighted Dirichlet $\Dir(\neff \cdot \tilde{w}_1, \ldots, \neff \cdot \tilde{w}_n)$, where $\neff$ is Kish's effective sample size. We prove four theoretical results: (1)~$\neff$ is the unique concentration parameter matching frequentist and Bayesian variances; (2)~posterior standard deviation decays as $O(1/\sqrt{\neff})$; (3)~BQ-CP's stochastic dominance guarantee extends to per-weight-profile data-conditional guarantees; (4)~the HPD threshold provides $O(1/\sqrt{\neff})$ improvement in conditional coverage. We instantiate WBCP for spatial prediction as Geographical BQ-CP, where kernel-based spatial weights yield per-location posteriors with interpretable diagnostics. Experiments on synthetic and real-world spatial datasets demonstrate that WBCP maintains coverage guarantees while providing substantially richer uncertainty information.

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

Escaping the Cognitive Well: Efficient Competition Math with Off-the-Shelf Models

arXiv:2602.16793v2 Announce Type: replace Abstract: In the past year, custom and unreleased math reasoning models reached gold medal performance on the International Mathematical Olympiad (IMO). Similar performance was then reported using large-scale inference on publicly available models but at prohibitive costs (e.g., 3000 USD per problem). In this work, we present an inference pipeline that attains best-in-class performance on IMO-style math problems at an average inference cost orders of magnitude below competing methods while using only general-purpose off-the-shelf models. Our method relies on insights about grader failure in solver-grader pipelines, which we call the Cognitive Well (iterative refinement converging to a wrong solution that the solver as well as the pipeline's internal grader consider to be basically correct). Our pipeline addresses these failure modes through conjecture extraction, wherein candidate lemmas are isolated from generated solutions and independently verified alongside their negations in a fresh environment (context detachment). On IMO-ProofBench Advanced (PB-Adv), our pipeline achieves 67.1 percent performance using Gemini 3.0 Pro with an average cost per question of approximately 31 USD. At the time of evaluation, this represented the state-of-the-art on PB-Adv among both public and unreleased models, and more than doubles the success rate of the next best publicly accessible pipeline, all at a fraction of the cost.

14.
arXiv (CS.CL) 2026-06-11

Cross-modal Consistency Guidance for Robust Emotion Control in Auto-Regressive TTS Models

While Text-to-Speech (TTS) systems enable emotional control via natural-language instructions, expressiveness, naturalness, and speech quality degrade when the target emotion conflicts with the textual semantics. We propose a Cross-modal Consistency Guided Classifier-Free Guidance (CCG-CFG) method with dynamic scales based on the degree of inconsistency between the text emotion and the explicit speech emotion, replacing the dropout condition with the text emotion. We also distill the CCG-CFG guidance signal using a hard-sample mining strategy, improving the TTS model's emotional alignment capability. Evaluations on five emotional corpora and two TTS benchmarks show that our approaches applied to CosyVoice2 achieve up to a 12% absolute improvement in emotion-recognition accuracy and a 10% relative improvement in subjective scores, outperforming baselines including HierSpeech++, Qwen3-TTS, and original CosyVoice2, while preserving intelligibility, naturalness, and high speech quality.

15.
arXiv (quant-ph) 2026-06-17

Efficient time-series prediction on NISQ devices via time-delayed quantum extreme learning machine

arXiv:2602.21544v2 Announce Type: replace Abstract: We proposed a time-delayed quantum extreme learning machine (TD-QELM) for efficient time-series prediction on noisy intermediate-scale quantum (NISQ) devices. By encoding multiple past inputs simultaneously, TD-QELM achieves shallow circuit depth independent of sequence length, thereby, mitigating noise accumulation and reducing computational complexity. Experiments using the NARMA benchmark on both noiseless simulations and IBM's 127-qubit processor demonstrate that TD-QELM consistently outperforms conventional quantum reservoir computing in prediction accuracy and noise robustness. These results highlight TD-QELM as a practical and scalable framework for time-series learning on current NISQ hardware.

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

Enhanced Sensitivity near a Quantum Exceptional Point in the Absence of Engineered Dissipation

arXiv:2606.16060v1 Announce Type: new Abstract: Non-Hermitian systems exhibit phenomena absent from Hermitian systems, including exceptional points (EPs), at which two or more eigenvectors coalesce. Conventional implementations rely on gain and loss, which strongly limit quantum coherence. Here, following a proposal by Wang and Clerk (PRA 2019), we realize a closed four-mode quantum system that emulates the dynamics of a PT dimer - two coupled resonators with balanced gain and loss - without engineered dissipation. The four modes are implemented as harmonics of a superconducting coplanar-waveguide resonator, with parametric couplings engineered using a current-pumped SNAIL. We use this device as a sensor for small variations in the PT dimer coupling strength. From signal-to-noise-ratio measurements, we observe enhanced sensitivity near the EP in a non-quantum-limited regime.

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

Structural Preservation and the Logical Expressiveness of Graph Neural Networks

arXiv:2606.17882v1 Announce Type: new Abstract: Bridges between graph neural networks (GNNs) and logical formalisms have been established by fixing architectural choices, such as the types of aggregation, combination, and activation functions. These choices define restricted classes of GNNs for which tight correspondences with logical formalisms can be obtained, by showing that logical formulae can be translated into equivalent GNNs and, conversely, that GNNs can be translated into equivalent formulae. In this paper we take a semantic perspective by establishing the logical expressiveness of classes of GNN classifiers that are preserved under structural properties: embeddings (extensions), injective homomorphisms, and homomorphisms. We show that, for each such property, there exists a fragment of graded modal logic characterising the class of GNNs. In particular, preservation under embeddings, injective homomorphisms, and homomorphisms corresponds to existential graded modal logic, its existential-positive fragment, and existential-positive modal logic, respectively. These results characterise the expressiveness of broad classes of GNNs independently of specific architectural choices, but we also show that each of these classes admits a GNN architecture of the same expressiveness. Technically, our approach uses a new well-quasi-order result for trees of bounded height, yielding finite representations of unravelling-invariant classes.

18.
arXiv (CS.CL) 2026-06-16

PVminerLLM2: Improving Structured Extraction of Patient Voice via Preference Optimization

Motivation: Patient-generated text contains critical information on patients' lived experiences, social context, and care engagement, but remains largely unstructured, limiting its use in patient-centered outcomes research. Prior work introduced the PV-Miner benchmark and PVMinerLLM models for structured extraction. However, supervised fine-tuning (SFT) alone struggles with rare, fine-grained, and unevenly distributed errors, particularly in token-critical structured outputs. Results: We present PVminerLLM2, an improved set of LLMs for structured patient voice extraction that applies preference optimization to address token-critical errors beyond the reach of supervised fine-tuning. Our method introduces (i) a preference objective with token-level gated stabilization term that prevents degradation of absolute token likelihood under preference optimization, and (ii) confusion-aware preference pair construction to better capture low-separation distinctions. We further incorporate token-importance weighting and inverse-frequency reweighing to address token imbalance and class skew. Across multiple model sizes, PVMinerLLM2 consistently outperforms strong baselines, achieving gains of up to 4.43% (Code), 3.50% (Sub-code), and 1.55% (Span), and outperforms baseline LLM trained with existing preference optimization methods. Availability and Implementation: The supplementary material, code, evaluation scripts, and trained models for PVminerLLM2 are publicly available at: https://github.com/Data-Mining-Lab-Yale/PVminerLLM2

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

Afrispeech Semantics: Evaluating Audio Semantic Reasoning in Spoken Language Models Across Domains and Accents

Audio language models (ALMs) are increasingly used for speech-based understanding, yet their ability to perform semantic reasoning beyond transcription, Text-to-Audio Retrieval, Captioning, and Question-Answering accuracy remains insufficiently benchmarked. In particular, the effects of accent variation, domain shift, and semantic over-inference on audio reasoning are poorly understood. We evaluate audio language models across five semantic and paralinguistic reasoning tasks: entailment, consistency, plausibility, accent drift, and accent restraint. Collectively, these tasks assess a model's ability to reason over spoken audio as the primary evidence source, including whether a textual hypothesis can be inferred, contradicted, or left undetermined by the audio, whether statements align or conflict with spoken content, whether claims are plausible given the discourse, and whether model predictions remain stable or appropriately constrained across accent variation. These findings highlight critical limitations in current audio reasoning evaluations and hope to provide guidance for more robust and equitable ALM design and assessment

20.
bioRxiv (Bioinfo) 2026-06-11

Combinatorial docking and molecular generation to navigate over 100-billion molecules for prospective ligand discovery

Commercially available make-on-demand libraries now exceed 100 billion compounds, requiring over 50 years to screen on 2,000 CPU cores using conventional docking. We present two complementary approaches to address this challenge. CombiDOCK, a combinatorial docking framework, enables exhaustive screening at the 100-billion scale within 40 days. MINT-Dock, a generative framework, accelerates navigation of this space by integrating CombiDOCK with Monte Carlo Tree Search. Benchmarked on 46 diverse targets, CombiDOCK matched full-molecule docking accuracy, and MINT-Dock achieved a 4,800-fold enrichment over random selection. Compared with prior billion-scale brute-force campaigns against {sigma}2, VMAT2, and VAChT, prospective CombiDOCK screens of the 100-billion-molecule library yielded higher hit rates and more potent ligands, while MINT-Dock achieved comparable outcomes across single- and multi-target objectives with >20-fold computational cost reductions. Docking-predicted poses of the best VAChT-binding compounds were confirmed by cryo-EM structures. These methods provide exhaustive and generative paths for navigating the trillion-molecule frontier of drug discovery.

21.
arXiv (CS.AI) 2026-06-12

ReSum: Synergizing LLM Reasoning and Summarization with Reinforcement Learning

arXiv:2606.13316v1 Announce Type: new Abstract: Reinforcement Learning with Verifiable Rewards (RLVR) is a central technique for improving long-horizon reasoning in Large Language Models (LLMs). However, existing RLVR methods often encourage unnecessarily long reasoning rollouts, which can degrade reasoning coherence and exhaust the available context budget. Existing approaches to long-context organization often depend on external mechanisms to organize rollouts, rather than enabling the model to manage its own reasoning trajectory. To address this limitation, we propose ReSum, a novel RLVR framework that enables LLMs to compress and organize their reasoning trajectories through self-summarization. Our pilot studies show that self-summarization stabilizes generation by lowering token-level entropy, and that introducing a ``summarization'' phrase can substantially mitigate errors propagated from an incorrect rollout prefix. Motivated by these findings, ReSum adopts a summarization-aware adaptive rollout mechanism that contrastively evaluates whether self-summarization benefits the ongoing reasoning process. Specifically, when the model spontaneously triggers self-summarization, ReSum masks the summarization phrase to create a contrastive branch; for non-summarization positions, it instead randomly injects the phrase to create a matched branch. We further design a summarization-aware advantage to enable finer-grained comparison between contrastive rollout trajectories. Extensive experiments show that ReSum improves performance at an average of 4\% while reducing rollout length by 18.6\%.

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

X-REFINE: XAI-based RElevance input-Filtering and archItecture fiNe-tuning for channel Estimation

arXiv:2602.22277v2 Announce Type: replace Abstract: AI-native architectures are vital for 6G wireless communications. The black-box nature and high complexity of deep learning models employed in critical applications, such as channel estimation, limit their practical deployment. While perturbation-based eXplainable Artificial Intelligence (XAI) solutions offer input filtering, they often neglect internal structural optimization. We propose X-REFINE, an XAI-based framework for joint input-filtering and architecture fine-tuning. By utilizing a decomposition-based, sign-stabilized LRP epsilon rule, X-REFINE backpropagates predictions to derive high-resolution relevance scores for both subcarriers and hidden neurons. This enables a reliable optimization that identifies the most reliable model components. Simulation results demonstrate that X-REFINE achieves a superior performance-complexity-interpretability trade-off compared to the external perturbation-based XAI frameworks, significantly reducing computational complexity while maintaining robust bit error rate (BER) performance.

23.
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.

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

Learning Interface Breakup: A Geometry-Conditioned Latent Surrogate for Spray Formation

arXiv:2606.16587v1 Announce Type: cross Abstract: Designing spray nozzles requires predicting how geometry shapes transient two-phase breakup, but high-fidelity volume-of-fluid (VOF) simulations with adaptive mesh refinement (AMR) are too expensive for iterative design exploration. Standard surrogate models are also challenged by this setting because both the liquid–gas interface and the underlying adaptive discretization evolve across time and geometries. We introduce a geometry-conditioned latent surrogate trained on 797 two-phase nozzle simulations that addresses this by encoding the AMR cell-density field, rather than the full multi-channel flow state, as a compact proxy for where the solver concentrates resolution. From this representation, the model reconstructs transient density evolution and nozzle geometry, and a lightweight second stage recovers the remaining flow variables. On held-out simulations, the method accurately captures key interface dynamics while reducing inference time to 0.045 seconds per trajectory, corresponding to a speed-up of more than $6\times10^4$ relative to Basilisk CFD. These results suggest that AMR refinement structure can serve as a compact and learnable representation for geometry-conditioned surrogate modeling of transient two-phase flows.

25.
arXiv (CS.LG) 2026-06-16

Maximum Entropy Inverse Reinforcement Learning for Mean-Field Games with Average Reward

arXiv:2606.16759v1 Announce Type: new Abstract: We study inverse reinforcement learning for discrete-time, infinite-horizon mean-field games (MFGs) under an average-reward criterion. Expert demonstrations are assumed to arise from a stationary mean-field equilibrium under an unknown reward, and the goal is to recover a policy explaining the observed behaviour via the maximum causal entropy principle. We formulate the inverse problem by enforcing consistency with the expert mean-field term and long-run feature expectations, treating two reward classes within a unified occupation-measure framework. For finite-dimensional linear rewards, we give a convex dual reformulation with an explicit log-partition objective, and prove smoothness and curvature properties justifying constant-step-size gradient descent. For infinite-dimensional RKHS rewards, we develop a Lagrangian relaxation whose inner-maximising policy is characterised by a soft Bellman equation. The main obstacle is the absence of a discount-factor contraction. We resolve this by introducing a minorisation-based sub-stochastic kernel that yields a strict contraction of the soft Bellman operator. We establish Fréchet differentiability and Lipschitz smoothness of the log-likelihood score, leading to a gradient ascent algorithm with convergence guarantees. Two numerical examples, a malware-spread MFG and an RKHS-based consumer-choice model, show that the recovered policies closely match expert behaviour.