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01.
arXiv (CS.LG) 2026-06-12

PhysMetrics.Weather: An Evaluation Framework for Physical Consistency in ML Weather Models

arXiv:2606.10642v2 Announce Type: replace Abstract: Machine learning weather prediction (MLWP) models have achieved impressive forecasting performance at a small fraction of the computational costs required for traditional physics-based methods. However, they are primarily (1) data-driven and (2) evaluated using pixel-wide error metrics (e.g., RMSE), so there are no guarantees that their forecasts are consistent with known physical laws. We introduce PhysMetrics$.$Weather, an evaluation framework that assesses the physical realism of MLWP models across three types of metrics: conservation, spectral, and dynamical. By quantifying physical realism, this tool guides the development of physics-informed architectures and helps evaluate whether MLWP models are reliable for operational use. Our framework is available on Github at https://github.com/Emmakast/PhysMetrics.Weather.

02.
arXiv (CS.CV) 2026-06-24

MedP-CLIP: Medical CLIP with Region-Aware Prompt Integration

Contrastive Language-Image Pre-training (CLIP) has demonstrated outstanding performance in global image understanding and zero-shot transfer through large-scale text-image alignment. However, the core of medical image analysis often lies in the fine-grained understanding of specific anatomical structures or lesion regions. Therefore, precisely comprehending region-of-interest (RoI) information provided by medical professionals or perception models becomes crucial. To address this need, we propose MedP-CLIP, a region-aware medical vision-language model (VLM). MedP-CLIP innovatively integrates medical prior knowledge and designs a feature-level region prompt integration mechanism, enabling it to flexibly respond to various prompt forms (e.g., points, bounding boxes, masks) while maintaining global contextual awareness when focusing on local regions. We pre-train the model on a meticulously constructed large-scale dataset (containing over 6.4 million medical images and 97.3 million region-level annotations), equipping it with cross-disease and cross-modality fine-grained spatial semantic understanding capabilities. Experiments demonstrate that MedP-CLIP significantly outperforms baseline methods in various medical tasks, including zero-shot recognition, interactive segmentation, and empowering multimodal large language models. This model provides a scalable, plug-and-play visual backbone for medical AI, combining holistic image understanding with precise regional analysis.

03.
arXiv (CS.LG) 2026-06-18

On the Stability of Nonlinear Dynamics in GD and SGD: Beyond Quadratic Potentials

arXiv:2602.14789v2 Announce Type: replace Abstract: The dynamical stability of the iterates during training plays a key role in determining the minima obtained by optimization algorithms. For example, stable solutions of gradient descent (GD) correspond to flat minima, which have been associated with favorable features. While prior work often relies on linearization to determine stability, it remains unclear whether linearized dynamics faithfully capture the full nonlinear behavior. Recent work has shown that GD may stably oscillate near a linearly unstable minimum and still converge once the step size decays, indicating that linear analysis can be misleading. In this work, we explicitly study the effect of nonlinear terms. Specifically, we derive an exact criterion for stable oscillations of GD near minima in the multivariate setting. Our condition depends on high-order derivatives, generalizing existing results. Extending the analysis to stochastic gradient descent (SGD), we show that nonlinear dynamics can diverge in expectation even if a single batch is unstable. This implies that stability can be dictated by a single batch that oscillates unstably, rather than an average effect, as linear analysis suggests. Finally, we prove that if all batches are linearly stable, the nonlinear dynamics of SGD are stable in expectation.

04.
arXiv (CS.LG) 2026-06-24

FAIRVAR: Fair Federated Learning via Variance Regularization

arXiv:2508.12042v3 Announce Type: replace Abstract: Federated learning (FL) allows collaborative training of machine learning models across multiple parties without sharing raw data. However, heterogeneous data can cause some clients to have disproportionate influence on the global model, leading to disparities in their performance. Fairness, understood as reducing these disparities, is therefore a crucial concern in FL and has been addressed in various ways. We studied performance equitable fairness in FL, where the goal is to minimize performance disparities across clients. We evaluated several existing fairness-aware methods and introduce here a new gradient-variance-regularized method, implemented in two variants: FairGrad (approximate) and FairGrad* (exact). We theoretically characterize the connections between these methods and, empirically, on heterogeneous benchmarks, show that FairGrad and FairGrad* consistently improve fairness by reducing variance in client accuracies, while maintaining competitive or improved mean performance compared to existing fairness-aware baselines.

05.
arXiv (CS.AI) 2026-06-19

Optimal Scheduling in a Question-Answering Forum of Knowledge Workers

arXiv:2606.19759v1 Announce Type: new Abstract: As individuals turn to the Internet to find answers to questions they may have, several Question Answering (QA) forums have evolved, where users knowledgeable in certain topics can contribute their expertise to answering these requests for information. While these are currently volunteer based, we consider a future version employing knowledge workers who are experts in certain topics. In such a system, the request-answer processes forming the queuing system may utilize schedulers that assign requests in different topics to the experts in the forum, who may be able to answer them according to their expertise levels in different topics. With this model, we calculate the capacity of the system for handling the requests while keeping the system stable, and design schedulers that achieve capacity. We also investigate how collaboration between experts in answering requests can potentially increase capacity.

06.
medRxiv (Medicine) 2026-06-10

Towards the Virtual Amyotrophic Lateral Sclerosis Patient: Inferring Cortical Excitability through Whole-Brain Dynamical Modeling

Amyotrophic lateral sclerosis (ALS) is increasingly recognized as a multisystem neurodegenerative disorder in which motor-neuron degeneration is accompanied by widespread alterations in cortical dynamics. Among its most reproducible neurophysiological signatures is cortical hyperexcitability, yet how this local excitability imbalance shapes distributed whole-brain activity remains poorly understood. Here, we combined source-reconstructed resting-state MEG data, tractography-informed whole-brain modeling, and simulation-based inference to investigate whether ALS-related alterations in large-scale brain dynamics can be mechanistically explained by changes in cortical excitability. First, we characterized empirical brain dynamics using complementary features spanning regional activity amplitude and variability, functional connectivity, and avalanche-based metrics. These analyses revealed significant alterations in ALS patients relative to healthy controls, as well as associations with clinical impairment and disease staging. To mechanistically interpret these changes, we employed a reduced Wong-Wang whole-brain model in which local recurrent excitation modulates emergent large-scale neural dynamics. Simulations showed that increasing excitability systematically reproduced the empirical dynamical signatures observed in ALS. We then applied a simulation-based inference framework to estimate latent excitability parameters directly from empirical observations. Whole-brain model inversion revealed increased excitability in ALS patients compared with controls. The recovered excitability parameter was associated with disease staging, supporting its clinical relevance as a model-derived descriptor of ALS progression. Finally, by extending the model to estimate frontal and non-frontal excitability separately, we found that ALS-related alterations were predominantly associated with increased frontal excitability, whereas non-frontal regions appeared comparatively less affected. The recovered parameters related to disease staging. Together, these findings provide a mechanistic framework linking altered large-scale brain dynamics in ALS to selective cortical hyperexcitability, explaining how local excitability changes can give rise to global network reorganization. More broadly, they show how computational model inversion can recover latent multiscale pathophysiological processes from empirical neural recordings, offering a non-perturbative alternative to complex experimental paradigms typically required to causally probe local-to-global mechanisms.

07.
arXiv (CS.AI) 2026-06-24

Variational Model Merging for Pareto Front Estimation in Multitask Finetuning

arXiv:2412.08147v2 Announce Type: replace-cross Abstract: Pareto fronts are useful to find good task-mixing strategies for multitask finetuning, but they are also costly to compute. To reduce costs, recent works have used existing model merging methods to help train cheap surrogate models to estimate the Pareto fronts. However, no work has yet considered designing new model-merging methods to directly, and provably, improve the quality of Pareto fronts. Here, we fill this gap by proposing a new Bayesian approach called Variational Model Merging. In this approach, existing model-merging methods are obtained as special cases of "posterior-merging" when Gaussian posteriors are used and new model-merging strategies can be derived by using non-Gaussian posteriors. Our main theoretical result is to show that more flexible posteriors necessarily yield better estimates of Pareto fronts. For instance, a Pareto front estimate obtained by merging full-Gaussian posteriors is expected to be better than that obtained by using isotropic Gaussian posteriors. We validate the theory through extensive empirical results on vision and language transformers where better Gaussian families consistently yields better or comparable Pareto fronts. Our work is a rare instance where Bayesian ideas are used to improve Pareto analysis.

08.
arXiv (CS.AI) 2026-06-18

Augmenting Dysarthric Speech Severity Assessment with MOS Supervision

arXiv:2606.18645v1 Announce Type: cross Abstract: Dysarthria is a speech disorder marked by reduced intelligibility and communicative effectiveness. Automatic utterance-level assessment of dysarthric speech can support scalable speech monitoring and therapy-related analysis. Yet training such systems is bottlenecked by the scarcity of clinically annotated dysarthric speech. This work proposes to augment dysarthric speech assessment using data from speech synthesis evaluations, specifically human-annotated utterances with Mean Opinion Score (MOS) labels from the QualiSpeech corpus. Experiments show that fine-tuning on speech synthesis assessment data consistently improves performance on both intelligibility and naturalness prediction, while joint training yields gains primarily on naturalness. These results suggest that synthesis artifacts and dysarthric speech share perceptual commonalities, and speech synthesis evaluation corpora offer a practical augmentation source that reduces reliance on scarce clinical annotations.

09.
arXiv (CS.LG) 2026-06-25

$DT^2$: Decision-Targeted Digital Twins

arXiv:2606.25923v1 Announce Type: new Abstract: A digital twin (DT) is a virtual model of a real-world system that can assist decision-making by simulating scenarios induced by different policies. However, typical machine learning-based DTs do not optimise for this use case. We prove that, when model capacity is limited, training DTs to minimise one-step transition errors can produce suboptimal models for ranking sets of policies according to a reward function. We further show that this holds empirically, even with expressive model classes. To address this, we introduce $DT^2$, a decision-targeted DT training paradigm. Firstly, $DT^2$ uses fitted Q-evaluation to estimate values of candidate policies from offline data. A DT is then trained to generate rollouts that preserve pairwise policy rankings derived from these proxy ground-truth values with an architecture-agnostic loss function. We empirically demonstrate the efficacy of our method across a range of settings and architectures. $DT^2$ consistently improves policy ranking and reduces decision regret during policy selection relative to conventional DT training, both for policies used during training and for unseen policies, while maintaining a good level of raw simulation fidelity.

10.
arXiv (math.PR) 2026-06-16

On stability of outliers from the circular law

arXiv:2606.16609v1 Announce Type: new Abstract: This work investigates the stability of outliers from the circular law, via the convergence of their associated diagonal overlaps between eigenvectors - also known as the squared eigenvalue condition numbers. We consider and compare two paradigmatic cases, namely: 1) the Complex Ginibre Ensemble conditioned on the existence of an outlier, and 2) the outlier induced by a rank-one Hermitian perturbation of a Complex Ginibre matrix. In both cases, we prove almost sure convergence towards a specific constant that only depends on the radius of the outlier and its status - either conditioned or induced. These results can be generalized to other complex integrable ensembles with the same techniques, and complement our understanding of eigenvalue stability in non-Hermitian ensembles.

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

A Unified Framework for Structured Flow Modeling: From Representation to Verification and Model Discovery

Authors:

arXiv:2605.18250v3 Announce Type: replace-cross Abstract: Many dynamical systems can be described in terms of structured flows combining source/sink behavior, cyclic dynamics, and topology-constrained transport. These features arise across a wide range of physical, engineered, and data-driven systems. The objective of this work is to establish a unified perspective on such systems, to identify modeling approaches that balance expressivity, interpretability, computational complexity, and data requirements, and to investigate how highly expressive models can be used to uncover the dominant mechanisms underlying observed dynamics. Starting from the Helmholtz-Hodge decomposition of continuous vector fields, we review the recently proposed Graph Vector Field (GVF) framework and its discrete representation on simplicial complexes. We then introduce a hierarchy of alternative approaches, including parametric conditional models, linear graph dynamical systems, and reduced Hodge representations. Finally, we propose a verification and validation methodology based on benchmark datasets from well-understood physical systems and on systematic model-reduction and ablation studies. The resulting family of structured-flow models within a common framework, ranging from low-dimensional parametric representations to full GVF formulations, supports a diagnostic methodology in which gradient, curl, harmonic, and topological contributions are systematically assessed through ablation studies. This process enables the identification of dominant mechanisms underlying the observed dynamics and guides the construction of simplified models tailored to the available data and operational constraints. By separating structural verification, behavioral verification, and domain-specific validation, the proposed approach provides a foundation for scalable and interpretable analysis of complex dynamical systems across multiple application domains.

12.
arXiv (CS.CV) 2026-06-11

On Aligning Hierarchical Standardized Embedding for Audio-visual Generalized Zero-shot Learning

Audio-visual Generalized Zero-shot Learning (AV-GZSL) is a challenging task that aims to classify both seen and unseen objects or scenes by integrating data from audio and visual modalities. Recent studies primarily focus on fusing or aligning audio and visual features to generate more informative audio-visual embeddings. Also, aligning the audio-visual and textual features of most existing methods relies solely on the optimization objectives. However, those methods neglect the inherent distributional and structural differences between audio-visual and textual modalities. To address this limitation, we propose a method termed Aligning Hierarchical Standardized Embedding (AHSE), which enables hierarchical alignment of standardized audio-visual and textual embeddings within a shared embedding space. Specifically, we first apply Z-score standardization to the fused audio-visual and textual embeddings to reduce distributional mismatches. We then introduce a hierarchical alignment strategy that minimizes discrepancies at the semantic, class, and batch levels, thereby constructing a more robust and well-structured embedding space. This strategy not only preserves semantic and inter-class relationships but also maintains spatial consistency within each batch. Extensive experiments on three benchmark datasets: VGGSound-GZSL, UCF-GZSL, and ActivityNet-GZSL, demonstrate that AHSE achieves competitive performance in zero-shot learning.

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

ConTex: Reformulating Counterfactual Generation For Time Series Forecasting

arXiv:2606.18049v1 Announce Type: new Abstract: Decision-making with deep learning-based time series forecasting requires not only accurate predictions but also actionable insights. However, current architectures do not inherently provide such information. Specifically, guidance is needed on how current conditions must be modified to shift from a predicted outcome to a desired future scenario. Counterfactual explanations provide a natural framework for this task, as they represent minimal input changes that alter the model's prediction, indicating when and how intervention is required. Existing approaches rely on instance-wise optimization, leading to inconsistency across instances, high computational costs, and limited applicability in real-time settings. To address these limitations, we reformulate counterfactual generation for time series forecasting as the problem of learning a globally consistent intervention strategy, allowing counterfactuals to be generated through a single shared function. We propose Counterfactual Time Series Explanations (ConTex), a model-agnostic, decomposed architecture comprising a temporal context encoder and a conditional encoder, followed by two heads that capture interventions in terms of temporal relevance and modification strength. This structure overcomes the instability and inconsistency of instance-based approaches by producing targeted, interpretable interventions across time and feature dimensions in a single forward pass, making it suitable for real-time applications. Across multiple forecasting architectures and benchmark datasets, ConTex achieves state-of-the-art validity while generating sparse counterfactuals that minimize the number of necessary interventions. Additionally, our approach reduces computational cost by at least 12-36x compared to instance-wise generation and supports real-time inference at approximately 0.007 seconds.

14.
arXiv (CS.CV) 2026-06-24

NavWM: A Unified Navigation World Model for Foresight-Driven Planning

Conventional visual navigation policies often struggle with myopic decision-making and mode collapse in complex environments. While world models offer a promising alternative, existing paradigms typically isolate perception, generation, and control, failing to capture their shared spatio-temporal dynamics. In this paper, we propose NavWM, a unified navigation world model that seamlessly integrates latent world reasoning, multimodal action prediction, and controllable visual generation. At its core, NavWM leverages latent world tokens to distill geometric and semantic priors, endowing the agent with robust structural understanding. To overcome the limitations of deterministic policies, we introduce an anchor-based multimodal trajectory forecasting framework that generates a diverse action space. This inherent diversity explicitly empowers the generative world model to act as a robust closed-loop planner, utilizing visual foresight to evaluate and select the optimal path. Extensive experiments across diverse robotics datasets demonstrate that NavWM significantly advances the state-of-the-art, delivering remarkable improvements in both high-fidelity future state generation and zero-shot navigation success.

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

Bidirectional Tutoring for Developmental Motor Learning in Robots: Co-Developed Interaction Dynamics Support Stable Learning

arXiv:2606.19728v1 Announce Type: cross Abstract: Infants are well known to develop their motor skills through dense interaction with caregivers. Although such social interaction is crucial for human development, motor-skill learning in robots is often treated as a unidirectional process in which robots passively receive demonstrations from tutors. This overlooks a key property of social interaction: it is inherently bidirectional, with tutor and learner dynamically adapting to each other. In such interactions, the robot's past experiences may function as prior constraints that shape the dynamics of their co-developed trajectories. We hypothesize that bidirectional tutoring allows such constraints to guide the formation of consistent behavioral patterns that preserve behavioral coherence and support generalization, whereas unidirectional interaction lacks such constraints and leads to broader, less consistent behavioral patterns. To examine this hypothesis, we conducted two experiments with a physical humanoid robot performing an object manipulation task: one involving human-robot interaction and another employing an AI tutor interacting with the real robot through an adaptive intervention mechanism designed to examine whether similar effects would emerge under more controlled conditions. We implement the developmental learning framework using a free-energy-principle-based neural network extended with generative replay, which supports stable sequence-by-sequence learning from single tutored episodes. Across both settings, bidirectional tutoring fostered consistent behaviors and stage-wise generalization, while the robot gradually required less tutor guidance. These results suggest that bidirectional tutoring, as an embodied and socially grounded approach, provides an effective scaffold for developmental motor learning in robots.

16.
arXiv (quant-ph) 2026-06-19

Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles

arXiv:2604.16897v2 Announce Type: replace-cross Abstract: Tetraphenylpyrazine (TPP) and 2,3,4,5-tetraphenyl-1H-pyrrole (TePP) are closely related heterocycles bearing four phenyl substituents, whose structural similarity makes them a useful pair for comparing how intramolecular flexibility influences excited-state relaxation and emission in the gas phase and in the solid state. TPP is a prototypical solid-state luminescence enhancement (SLE) emitter, exhibiting a markedly increased quantum yield upon molecular aggregation. In contrast, TePP displays similar quantum yields in solution and solid state, characteristic of dual-state emission (DSE). This behaviour indicates that intramolecular rotations are already significantly hindered in the isolated-molecule regime, consistent with our previous observations for TPP and other solid-state emitters (Hernández-Rodríguez et al., ChemPhysChem, 2024, 25, e202400563). To unravel the excited-state dynamics underlying this contrasting behaviour, we performed mixed quantum-classical trajectory simulations on a single molecule of TPP and TePP employing the surface-hopping method. Twelve singlet states were included at the TD-B3LYP-D3/def2-SVP level, which were previously benchmarked against coupled cluster methods. Simulated observables such as gas phase ultrafast electron diffraction (GUED) and time-resolved fluorescence (TR-FL) signals allow us to dissect the distinct deactivation pathways operating in both systems in the gas phase, while also providing mechanistic insight into how these pathways are expected to evolve in solution and solid-state environments.

17.
arXiv (quant-ph) 2026-06-12

Instabilities in a Non-KAM System via Information Scrambling: A Note

arXiv:2606.12761v1 Announce Type: new Abstract: We study operator growth in quantized non-KAM systems using out-of-time-ordered correlators (OTOCs), focusing on the kicked harmonic oscillator as a representative example. Since the classical harmonic oscillator is degenerate, the dynamics fall outside the usual Kolmogorov-Arnold-Moser (KAM) framework, and resonances play a central role in shaping the phase space. We examine the system near resonances, where the ratio between the oscillator and driving frequencies takes integer values. Even though the classical Lyapunov exponent remains small at these points, and hence no conventional chaos, the phase space still undergoes strong structural changes. The OTOCs are particularly sensitive to these resonances, with a quadratic-in-time growth at resonance compared to linear growth away from it. Within a perturbative treatment, we derive closed-form expressions for the OTOCs and uncover a number-theoretic structure emerging in the behavior of OTOCs, governed by the Euler totient function of the frequency ratio. Overall, the results we present in this short note imply that resonant structures can play an important role in controlling information spreading.

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

Steady-Forcing: Balancing Spatial Persistence and Motion Continuity in Long-Horizon Nature Video Diffusion

Autoregressive video diffusion models enable streaming generation but often degrade over long rollouts: static scene layouts drift, while mechanisms that improve spatial stability tend to suppress motion, causing natural flows such as water, fire, or smoke to stagnate. We study this stability-motion trade-off in fixed-camera long-horizon nature video generation, where the two failure modes can be more clearly separated than in moving-camera settings. We propose Steady-Forcing, a memory and training framework combining a persistent visual anchor (V-Sink), an exponential moving-average motion memory (EMA-Sink), block-relative temporal encoding, periodic cache purification, and distillation from a Wan2.1-14B teacher with motion-rewarded priors under task-focused configurations. Together, these components are designed to preserve background identity while sustaining visually plausible fluid dynamics over multi-minute autoregressive rollouts. Evaluations across seven baselines show that Steady-Forcing improves long horizon background consistency and imaging quality, while a blind user study indicates stronger perceived stability and motion continuity. The benchmark evaluation further suggest that generic VBench aggregate scores under-penalize fixed-camera artifacts as well as rewarding drift-induced optical flow as Dynamic Degree while not directly penalizing texture hardening or flow stagnation - motivating future task-specific benchmarks for static-camera nature-flow evaluation. Project page: https://minar09.github.io/steadyforcing/

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

FLiP: Towards understanding and interpreting multimodal multilingual sentence embeddings

This paper presents factorized linear projection (FLiP) models for understanding pretrained sentence embedding spaces. We train FLiP models to recover the lexical content from multilingual (LaBSE), multimodal (SONAR) and API-based (Gemini) sentence embedding spaces in several high- and mid-resource languages. We show that FLiP can recall more than 75% of lexical content from the embeddings, significantly outperforming existing non-factorized baselines. Using this as a diagnostic tool, we uncover the modality and language biases across the selected sentence encoders and provide practitioners with intrinsic insights about the encoders without relying on conventional downstream evaluation tasks. Our implementation is public https://github.com/BUTSpeechFIT/FLiP.

20.
arXiv (CS.CL) 2026-06-12

LingxiDiagBench: A Multi-Agent Framework for Benchmarking LLMs in Chinese Psychiatric Consultation and Diagnosis

Mental disorders are highly prevalent worldwide, but the shortage of psychiatrists and the inherent subjectivity of interview-based diagnosis create substantial barriers to timely and consistent mental-health assessment. Progress in AI-assisted psychiatric diagnosis is constrained by the absence of benchmarks that simultaneously provide realistic patient simulation, clinician-verified diagnostic labels, and support for dynamic multi-turn consultation. We present LingxiDiagBench, a large-scale multi-agent benchmark that evaluates LLMs on both static diagnostic inference and dynamic multi-turn psychiatric consultation in Chinese. At its core is LingxiDiag-16K, a dataset of 16,000 EMR-aligned synthetic consultation dialogues designed to reproduce real clinical demographic and diagnostic distributions across 12 ICD-10 psychiatric categories. Through extensive experiments across state-of-the-art LLMs, we establish key findings: (1) although LLMs achieve high accuracy on binary depression–anxiety classification (up to 92.3%), performance deteriorates substantially for depression–anxiety comorbidity recognition (43.0%) and 12-way differential diagnosis (28.5%); (2) dynamic consultation often underperforms static evaluation, indicating that ineffective information-gathering strategies significantly impair downstream diagnostic reasoning; (3) consultation quality assessed by LLM-as-a-Judge shows only moderate correlation with diagnostic accuracy, suggesting that well-structured questioning alone does not ensure correct diagnostic decisions. We release LingxiDiag-16K and the full evaluation framework to support reproducible research at https://github.com/Lingxi-mental-health/LingxiDiagBench.

21.
arXiv (CS.LG) 2026-06-17

Learning Credal Ensembles via Distributionally Robust Optimization

arXiv:2602.08470v3 Announce Type: replace Abstract: Credal predictors are models that are aware of epistemic uncertainty and produce a convex set of probabilistic predictions. They offer a principled way to quantify predictive epistemic uncertainty (EU) and have been shown to improve model robustness in various settings. However, most state-of-the-art methods mainly define EU as disagreement caused by random training initializations, which mostly reflects sensitivity to optimization randomness rather than uncertainty from deeper sources. To address this, we define EU as disagreement among models trained with varying relaxations of the i.i.d. assumption between training and test data. Based on this idea, we propose CreDRO, which learns an ensemble of plausible models through distributionally robust optimization. As a result, CreDRO captures EU not only from training randomness but also from meaningful disagreement due to potential distribution shifts between training and test data. Empirical results show that CreDRO consistently outperforms existing credal methods on tasks such as out-of-distribution detection across multiple benchmarks and selective classification in medical applications.

22.
arXiv (CS.LG) 2026-06-24

Sesame: Structure-Aware Molecular Generation via Spatial Density-Map Conditioning

arXiv:2606.23856v1 Announce Type: new Abstract: Generative molecular models for drug design are a promising direction with much active research. In the next phase of computational drug design, such models will need to understand small molecule structure and protein-ligand interactions, and they will need to possess the machinery to generate molecules de novo. Incorporating each feature poses a critical challenge. Equally important, yet often treated as secondary, is the ability to grow a molecule from a partial starting point – a scaffold or fragment supplied by a chemist – which is the central operation of lead optimization. We present Sesame (Spatial Evoformer for a Structure-Aware Molecular Engine), a diffusion-based molecular generation model that leverages a novel spatial pairformer module to condition on partial molecular structure and the surrounding protein pocket, both expressed as continuous spatial density maps. This single conditioning mechanism supports both de novo generation and fragment-conditioned lead optimization, letting a medicinal chemist prune a hit to a scaffold and have Sesame grow it in productive ways. In addition to this module, we also introduce a diffusion framework for joint denoising of atom types, bond types, and positions, along with a trajectory finetuning scheme that trains on the model's own sampling rollouts to improve generation quality. Sesame is trained on a large corpus of ligand-only and protein-ligand datasets.

23.
arXiv (CS.CL) 2026-06-12

SkillCAT: Contrastive Assessment and Topology-Aware Skill Self-Evolution for LLM Agents

Skill self-evolution methods for LLM agents aim to turn execution trajectories into reusable skill documents, but current pipelines typically learn from one trajectory per task, merge candidate skill patches before checking them, and load the full skill corpus before inference. We propose SkillCAT, a training-free framework that separates this process into three stages. Contrastive Causal Extraction (CCE) samples multiple trajectories for each task and compares same-task success/failure pairs to identify evidence that explains outcome differences. Assessment-Augmented Evolution (AAE) replays each candidate patch on source-task clones and keeps only patches that improve or preserve task outcomes before hierarchical skill patch merging. Topology-Aware Task Execution (TTE) compiles the evolved skills into a routable sub-skill topology, so inference loads only the capability nodes relevant to the task. We evaluate SkillCAT on common agent benchmarks, including SpreadsheetBench, WikiTableQuestions, and DocVQA, and further test cross-model and out-of-distribution generalization. Across these settings, SkillCAT raises the average score over baselines by up to 40.40%, demonstrating reliable skill evolution without model training.

24.
arXiv (CS.AI) 2026-06-17

Comprehensive pKa Data Augmentation from Limited Real Data through an Engineered Models-Quantum Framework

arXiv:2606.17077v1 Announce Type: cross Abstract: Proton dissociation constants (pKa) are critical for functional molecule discovery and molecular modeling. Building on iBonD, the largest experimental pKa database established, we and other researchers have developed several methods including machine-learning-based empirical prediction and high-accuracy energy calculations. Despite this foundation, the rapid augmentation of high-quality pKa data remains fundamentally constrained. As part of this work, we performed large-scale regression-based pKa prediction on unlabeled molecular datasets using a collection of extensively optimized machine-learning models. The results indicate that, since the feature distributions of unlabeled molecular datasets, the pKa data distribution approximates normality, with extreme scarcity of tail-region samples. Although such augmentation is highly valuable for improving overall data availability and predictive modeling, it remains insufficient for efficiently discovering molecules with broad-spectrum pKa properties. To address this, we explore the targeted generation of molecules with sparse pKa properties from the vast chemical space. Given that traditional continuous latent space VAE-RNN methods for molecular generation suffer from insufficient stability and fail to demonstrate clear advantages in complementing sparse data, we design and implement a quantum-assisted sparse-pKa molecular generation. Feasibility is validated on a simulated quantum annealer, and superior extreme-value sampling is further achieved on physical coherent Ising machines (CIMs). (to be continued)

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

Analyzing and Encoding the Al-Mawrid Arabic-English Dictionary with the ISO Language Markup Framework and TEI Lex-0

This paper presents a robust methodology for the systematic digitization and encoding of the Al-Mawrid Arabic-English dictionary, transforming it from a legacy print resource into a standardized computational lexicon. Addressing a significant gap in Arabic lexical infrastructure, the study adopts a dual-standard framing that aligns the ISO Lexical Markup Framework (LMF) with the Text Encoding Initiative TEI Lex-0 guidelines. By applying an editorial view to the dictionary's macro- and microstructure, the research resolves the structural ambiguities and punctuation inconsistencies typical of 20th-century bilingual dictionaries. The methodology is grounded in an empirical analysis of the dictionary's lexical knowledge density. Drawing on a representative sample (the letter Ayn, comprising 4.6% of the total volume), the study provides scientific weight to the encoding process, demonstrating a structural parsing accuracy of 91%. Quantitative evaluation of the information extraction rules reveals high performance, with 85% precision and 98% recall for synonyms, and 88% precision for other morpho-semantic features. Beyond technical description, the paper provides a critical comparison with existing Arabic lexical resources and discusses the limitations of TEI Lex-0 when modelling specific Arabic phenomena, such as implicit "open set" semantic relations and scattered morphological cues. Furthermore, the study explores the potential for Linguistic Linked Open Data (LLOD) integration by establishing a scalable prefix-based referencing system that facilitates the resource's inclusion in the semantic web. The result is an interoperable, machine-tractable resource that provides a reproducible workflow for the retro-digitization of complex legacy bilingual lexicons within the Arabic NLP and Digital Humanities communities.