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01.
arXiv (CS.CV) 2026-06-17

Human-in-the-Loop Atlas-Based 3D Asset Segmentation for Interactive Content Workflows

Segmenting 3D assets into meaningful regions remains challenging, especially when segmentation criteria are application-dependent and require user control. We present a human-in-the-loop pipeline for generating a segmented 2D parameterized atlas from a 3D model for interactive media, game, and XR content workflows. Our method first selects a compact set of rendered views using a greedy set cover strategy over sampled surface points, and then supports interactive segmentation of these views with SAM~2 and Label Studio. The resulting masks are back-projected onto the model's UV parameterization to produce a unified segmented atlas that supports downstream production tasks such as segment-wise material assignment, style transfer, and semantic labeling. We assess the pipeline through a demonstration-based technical evaluation on eight cultural heritage objects. The results show that the approach can generate usable segmented atlases across diverse geometries while revealing recurring sources of manual correction, particularly fine structures, cavities, and weak appearance boundaries.

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

Learning Topological Representations for Molecular Dynamics

arXiv:2606.14737v1 Announce Type: cross Abstract: Molecular dynamics (MD) simulations generate trajectories in a high-dimensional configuration space whose analysis critically depends on molecular descriptors, typically handcrafted observables or learned kinetic embeddings. Designing descriptors that are both expressive and broadly applicable, however, remains challenging. We study persistent homology (PH) as a general-purpose representation for MD and introduce the masked Flood complex, a protein-tailored modification of a recently introduced simplicial complex construction that emphasizes inter-residue structure at low computational cost. Vectorized persistence diagrams then provide information-rich, geometry-aware summaries of protein conformations, which we evaluate on protein class prediction, frame-level observable regression, and Markov state model (MSM) estimation from learned low-dimensional coordinates in a single shared representation space. Results on the mdCATH dataset show that PH-based descriptors are competitive across tasks, with masked Flood PH yielding the most consistent overall performance. Further, when using topologically-informed MSMs as a drop-in replacement within the recent MarS-FM framework for generative modeling of protein conformations, we obtain consistently better ensemble statistics than MSMs based on physical observables. Finally, we explore the transferability of the generative model to qualitatively different, fast folding, proteins.

03.
arXiv (CS.AI) 2026-06-16

Phys-JEPA: Physics-Informed Latent World Models for Multivariate Time-Series Forecasting

arXiv:2606.16076v1 Announce Type: cross Abstract: Multivariate forecasting in physical systems requires models that predict coupled temporal variables while preserving meaningful state evolution. Deep forecasters can fit temporal correlations, and physics-informed models can regularize predictions with scientific constraints, but these directions are often connected only at the decoded-output level. As a result, the hidden predictive state that generates future trajectories may remain statistically useful but physically unstructured. We introduce Phys-JEPA, a physics-informed joint-embedding predictive architecture for multivariate time-series forecasting. Phys-JEPA learns a latent world model in which predictive states are decomposed into physical and residual components, and physical consistency is imposed directly on latent states and latent transitions rather than only on decoded forecasts. This formulation uses known physical variables to organize the representation space while retaining residual capacity for unresolved dynamics. On Jena Climate 2009–2016, Phys-JEPA reduces aggregate MSE from 0.12482 to 0.12273 and temperature MSE from 0.01892 to 0.01831 at H=24. On Traffic, full Phys-JEPA improves aggregate MSE over the supervised baseline across all tested horizons, reducing H=192 MSE from 0.800784 to 0.773873. On Electricity, the best variant depends on horizon: static latent consistency is strongest at H=24 and H=48, while full Phys-JEPA gives the best aggregate and target-variable MSE at H=192. These initial results suggest that moving physics-informed learning from output space to latent predictive state space is a promising direction for interpretable temporal world models.

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

Multi-Agent Systems are Mixtures of Experts: Who Becomes an Influencer?

arXiv:2605.25929v2 Announce Type: replace-cross Abstract: The effectiveness of multi-agent LLM deliberation depends not only on the agents' individual predictions, but also on how they communicate and collaborate. We study this mechanism through the lens of Friedkin-Johnsen (FJ) opinion dynamics, a tractable model for analyzing stubbornness, influence, and opinion change in multi-agent systems that captures empirically observed deliberation patterns. We show that the FJ parameters are input-dependent, turning multi-agent deliberation into a mixture of experts. This perspective implies that multi-agent systems can outperform single agents and static ensembles when routing reflects agent competence. Since competence is latent in practice, we analyze how influence is established through observable proxies: agents' self-assessed confidence, their perceived confidence, and initial alignment with other agents' views.

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

Which Pairs to Compare for LLM Post-Training?

arXiv:2606.19607v1 Announce Type: new Abstract: Preference-based post-training has become a central paradigm for aligning language models. A common data-collection strategy is to generate a small set of completions for each prompt and label the resulting comparison pairs. However, human preference labels are often much more expensive than generating additional completions, suggesting a different use of the same labeling budget: generate a larger pool of completions, but label only the most informative comparison pairs. This paper studies which pairs should be compared in preference-based post-training. We formulate comparison curation as a sampling-design problem and evaluate designs by the quality of the final policy under the preference-based post-training objective. We instantiate this framework for Direct Preference Optimization (DPO), analyzing how the choice of labeled pairs propagates through DPO training to downstream policy performance. Our main results provide matching upper and lower bounds on the post-training optimality gap of the DPO-trained policy. The bounds show that comparison selection affects downstream performance through a single design-dependent information matrix, which links label allocation to parameter estimation error and policy suboptimality. This yields an explicit optimization criterion for budgeted comparison curation and motivates practical sampling designs for selecting informative pairs from large generated completion pools. Experiments on synthetic settings and language-model post-training benchmarks show that the proposed designs consistently improve sample efficiency over common comparison-selection heuristics.

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

Kolmogorov-Arnold Reservoir Computing

arXiv:2606.19984v1 Announce Type: new Abstract: Reservoir computing offers a lightweight framework for forecasting dynamical systems but may struggle to capture long-range dependencies due to limited representational capacity. Conventional reservoir computing recurrently uses trainable reservoirs with hyperparameter sensitivity, while the next-generation reservoir computing removes recurrence at the cost of rapidly growing feature dimensions. Here, we develop Kolmogorov-Arnold Reservoir Computing (KARC), which replaces reservoirs with explicit basis-function expansions inspired by the Kolmogorov-Arnold representation theorem. We rigorously show that KARC is a lightweight design of Kolmogorov-Arnold networks (KANs), preserving the potential expressive capacity of KANs while admitting efficient closed-form training of reservoir computing. At comparable cost, KARC outperforms existing reservoir computing methods on challenging benchmarks including partial differential equations. It can also be integrated with generative diffusion models for text-to-image generation. This work thus establishes a principled bridge between reservoir computing and KANs, enabling efficient and high-fidelity dynamical system forecasting.

07.
arXiv (CS.CV) 2026-06-16

Federated Medical Image Segmentation under Real-World Label Noise: A Benchmark Suite for Noisy Label Learning Method Selection

While federated learning (FL) enables collaborative medical image segmentation without centralizing sensitive data, real-world deployment is frequently complicated by cross-site label imperfections such as contour disagreement, missing or additional structures, and confused labels. Federated noisy label learning (FNLL) aims to mitigate these effects, yet remains underused in practice as existing evidence is largely based on synthetic noise, simplified settings, and limited real-world noisy evaluation. We address this gap by introducing a benchmark suite that combines diverse real-world noisy datasets, deployment-relevant client-noise scenarios, and label-noise-targeted evaluation to support systematic FNLL assessment and informed method selection. The suite combines curated real-world noisy medical image segmentation datasets from diverse sources with a comprehensive federated segmentation framework including various client-noise scenarios and noise-targeted evaluation. The presented suite provides a realistic and discriminative basis for FNLL evaluation in medical image segmentation and establishes a reusable foundation for fair benchmarking, dataset-specific label-noise characterization, and future method development under realistic federated settings. Code is available at https://github.com/MIC-DKFZ/FedSegNoiseBench.

08.
arXiv (CS.LG) 2026-06-12

Variational Graph Neural Networks for Uncertainty Quantification in Inverse Problems

arXiv:2603.29515v2 Announce Type: replace Abstract: The increasingly wide use of deep machine learning techniques in computational mechanics has significantly accelerated simulations of problems that were considered unapproachable just a few years ago. However, in critical applications such as Digital Twins for engineering or medicine, fast responses are not enough; reliable results must also be provided. In certain cases, traditional deterministic methods may not be optimal as they do not provide a measure of confidence in their predictions or results, especially in inverse problems where the solution may not be unique or the initial data may not be entirely reliable due to the presence of noise, for instance. Classic deep neural networks also lack a clear measure to quantify the uncertainty of their predictions. In this work, we present a variational graph neural network (VGNN) architecture that integrates variational layers into its architecture to model the probability distribution of weights. Unlike computationally expensive full Bayesian networks, our approach strategically introduces variational layers exclusively in the decoder, allowing us to estimate cognitive uncertainty and statistical uncertainty at a relatively lower cost. In this work, we validate the proposed methodology in two cases of solid mechanics: the identification of the value of the elastic modulus with nonlinear distribution in a 2D elastic problem and the location and quantification of the loads applied to a 3D hyperelastic beam, in both cases using only the displacement field of each test as input data. The results show that the model not only recovers the physical parameters with high precision, but also provides confidence intervals consistent with the physics of the problem, as well as being able to locate the position of the applied load and estimate its value, giving a confidence interval for that experiment.

09.
Nature (Science) 2026-06-17

Navigating a crowded developing brain leaves neurons with broken DNA

As neurons migrate to their final destinations in the forming brain, their DNA gets damaged. The brain has evolved a fix, but there can be lasting consequences if repair fails. As neurons migrate to their final destinations in the forming brain, their DNA gets damaged. The brain has evolved a fix, but there can be lasting consequences if repair fails.

10.
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.

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

A DeepLearning Framework for Dynamic Estimation of Origin-Destination Sequence

arXiv:2307.05623v2 Announce Type: replace-cross Abstract: OD matrix estimation is a critical problem in the transportation domain. The principle method uses the traffic sensor measured information such as traffic counts to estimate the traffic demand represented by the OD matrix. The problem is divided into two categories: static OD matrix estimation and dynamic OD matrices sequence(OD sequence for short) estimation. The above two face the underdetermination problem caused by abundant estimated parameters and insufficient constraint information. In addition, OD sequence estimation also faces the lag challenge: due to different traffic conditions such as congestion, identical vehicle will appear on different road sections during the same observation period, resulting in identical OD demands correspond to different trips. To this end, this paper proposes an integrated method, which uses deep learning methods to infer the structure of OD sequence and uses structural constraints to guide traditional numerical optimization. Our experiments show that the neural network(NN) can effectively infer the structure of the OD sequence and provide practical constraints for numerical optimization to obtain better results. Moreover, the experiments show that provided structural information contains not only constraints on the spatial structure of OD matrices but also provides constraints on the temporal structure of OD sequence, which solve the effect of the lagging problem well.

12.
arXiv (CS.AI) 2026-06-16

Sustainable Materials Discovery in the Era of Artificial Intelligence

arXiv:2601.21527v3 Announce Type: replace-cross Abstract: Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current generative AI models for materials discovery, which now drive exploration of vast chemical and structural spaces, optimize candidates exclusively for structural stability and functional properties, with no integration of environmental assessment at any stage of the design loop. Prospective and ex-ante life cycle assessment methods exist and have been applied to emerging technologies, but they operate as standalone downstream analyses, not as active constraints within generative or active-learning pipelines. The result is that environmental feedback, even when produced, arrives after design decisions have been made rather than informing them. The disconnect between atomic-scale design and lifecycle assessment (LCA) reflects fundamental challenges: (i) data scarcity across heterogeneous sources, (ii) scale gaps from atoms to industrial systems, (iii) uncertainty in synthesis pathways, and (iv) the absence of frameworks that co-optimize performance with environmental impact. In this Perspective, we propose integrating upstream ML-assisted materials discovery with downstream LCA into the ML-LCA framework, comprising five components: information extraction for building materials-environment knowledge bases, harmonized databases linking properties to sustainability metrics, multi-scale models bridging atomic properties to lifecycle impacts, ensemble prediction of manufacturing pathways with uncertainty quantification, and uncertainty-aware optimization enabling simultaneous performance-sustainability navigation. Case studies spanning polymers, glass, photoresists, and cement demonstrate both necessity and feasibility while identifying material-specific integration challenges.

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

LLM Consumer Behavior Theory: Foundations of a Novel Research Field

arXiv:2606.18005v1 Announce Type: new Abstract: Large language models (LLMs) are increasingly deployed as autonomous agents that make consumption decisions on behalf of users. This shift raises fundamental questions for consumer theory, which has traditionally modeled humans as the primary decision-makers. In this paper, we introduce LLM Consumer Behavior Theory, a new field of study concerned with analyzing consumer behavior in agentic markets. Drawing on classical and behavioral economics alongside recent advances in Natural Language Processing, we formalize how human preferences are reflected and acted upon by LLM-based agents, and how agent-level decisions aggregate into market demand. We unify previously fragmented literature on LLM decision-making, human behavior simulation, and preference elicitation under a common economic lens, highlighting where assumptions, such as rationality and heterogeneity, may fail in agentic markets. Rather than providing empirical validation, this paper outlines the scope of LLM consumer behavior and identifies open research questions related to alignment, preference representation, and market dynamics.

14.
arXiv (CS.AI) 2026-06-15

AgentCyberRange: Benchmarking Frontier AI Systems in Realistic Cyber Ranges

arXiv:2606.14295v1 Announce Type: cross Abstract: Frontier AI systems are increasingly capable of cybersecurity tasks, including codebase inspection, vulnerability detection, and exploitation. However, evaluating their offensive capabilities remains constrained by limited access to open, reproducible, multi-host cyber ranges. Existing public benchmarks capture isolated skills such as CTF solving, vulnerability reproduction, and exploit generation, but often abstract away realistic intrusion workflows: discovering exposed services, gaining a foothold, collecting internal information, and expanding compromise across hosts. This gap makes it difficult to observe emerging risks early, because frontier AI systems are rarely evaluated under realistic attack conditions. We introduce AgentCyberRange, the first open, multi-range infrastructure for measuring autonomous cyber attack capability in realistic cyber ranges. It combines 110 vulnerabilities across 15 real web applications and 8 enterprise-like cyber ranges with 156 internal hosts, plus Cage, a toolchain for execution, orchestration, result collection, and verification. The benchmark covers two core stages: web exploitation, where agents explore exposed applications and validate vulnerabilities, and post exploitation, where agents turn an initial foothold into broader internal compromise. We evaluate six frontier AI systems under matched prompts and budgets. GPT-5.5 with Codex performs best, solving 16.1% of web exploitation tasks and 31.7% of post-exploitation tasks; with more concrete hints, these rates increase to 33.0% and 46.3%. We also observe out-of-benchmark findings, including unknown vulnerabilities in popular projects, and payload mutation that bypasses host defenses. These results show that open cyber-range evaluation is necessary for observing emerging offensive capabilities under realistic and reproducible conditions.

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

Optimal Deterministic Multicalibration and Omniprediction

arXiv:2606.20557v1 Announce Type: new Abstract: A model is multicalibrated on a collection of group weights $G$ if it is calibrated – i.e. unbiased even conditional on its prediction – not just overall, but also after reweighting contexts by each $g \in G$. It is a useful property for many downstream applications and is a basic desideratum of trustworthy machine learning. Before this work, all predictors known to attain the minimax-optimal $\widetilde O(\varepsilon^{-3})$ sample complexity rate for $\varepsilon$-multicalibration were randomized, while deterministic predictors were known only with substantially worse sample complexity. Whether randomization is necessary for optimal sample complexity in multicalibration was explicitly asked by [CLNR26] and implicitly in several prior works. We resolve this open problem by giving a minimax-optimal multicalibration algorithm that outputs a deterministic predictor. We then generalize the algorithm to produce optimal deterministic predictors that satisfy outcome indistinguishability (OI) with respect to finite or finitely covered collections of tests. As an application, this also gives deterministic omnipredictors and panpredictors with optimal sample complexity, resolving open problems posed by [OKK25] and [BHHLZ25].

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

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery

arXiv:2606.19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery. Subtle issues in experimental design and model evaluation procedures can degrade the trustworthiness of such benchmarks and lead to erroneous conclusions. We conduct a thorough review of model evaluation issues in the recent MS/MS machine learning literature, using the standard MassSpecGym benchmark suite as a case study to illustrate the impact of these issues. We find evaluation issues in at least 17 of 26 papers reporting MassSpecGym benchmark results in the first year of its adoption. We isolate three classes of failures: (i) data leakage, (ii) shortcut learning, and (iii) implementation bugs and metric divergence. Through extensive experimentation and code replication, we quantify the impact of these issues and show how they corrupt the evaluation standards MassSpecGym was designed to enforce. We distill our findings into recommendations generalizable to MS/MS challenges, benchmarks, and custom evaluation setups. We also release MassSpecGym v1.5, an implementation of our recommendations in the MassSpecGym benchmarking suite which addresses the failure modes identified in this audit. MassSpecGym v1.5 is publicly available at https://github.com/pluskal-lab/MassSpecGym.

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

HanDyVQA: A Video QA Benchmark for Fine-Grained Hand-Object Interaction Dynamics

Hand-object interaction (HOI) inherently involves dynamics where human manipulations produce distinct spatio-temporal effects on objects. However, existing semantic HOI benchmarks focused either on manipulation or on the resulting effects at a coarse level, lacking fine-grained spatio-temporal reasoning to capture the underlying dynamics in HOI. We introduce HanDyVQA, a fine-grained video question-answering benchmark that comprehensively covers both the manipulation and effect aspects of HOI. HanDyVQA comprises six complementary question types (Action, Process, Objects, Location, State Change, and Object Parts), totalling 11.1K multiple-choice QA pairs. Collected QA pairs recognizing manipulation styles, hand/object motions, and part-level state changes. HanDyVQA also includes 10.3K segmentation masks for Objects and Object Parts questions, enabling the evaluation of object/part-level reasoning in video object segmentation. We evaluated recent video foundation models on our benchmark and found that even the best-performing model, Gemini-2.5-Pro, reached only 73% average accuracy, which is far from human performance (97%). Further analysis shows the remaining challenges in spatial relationship, motion, and part-level geometric understanding. We also found that integrating explicit HOI-related cues into visual features improves performance, offering insights for developing future models with a deeper understanding of HOI dynamics.

18.
medRxiv (Medicine) 2026-06-18

Instantaneous-Frequency EEG Microstate Dynamics Stratify Motor Subtypes in Parkinson's Disease

Parkinson's disease (PD) is clinically heterogeneous, yet objective electrophysiological markers of its postural-instability/gait-difficulty (PIGD) and tremor-dominant (TD) motor subtypes are lacking. We tested whether the temporal dynamics of instantaneous-frequency (IF) microstates in resting-state electroencephalography (EEG) distinguish these subtypes from each other and from healthy controls (HC). In a publicly available cohort (OpenNeuro ds007526) comprising 28 HC and 97 PD patients classified as PIGD (n=50) or TD (n=47), the spatial distribution of the IF was reduced by principal component analysis and modeled with a Gaussian hidden Markov model, yielding three recurrent microstates. Per-participant mean dwell time, occupancy, and state-transition probabilities were compared across the three groups and, within PD, correlated with clinical scores. We found that the dynamics of one microstate varied systematically across groups: its dwell time, occupancy, and self-transition probability increased monotonically from HC through TD to PIGD, while outgoing transitions decreased, so that the state became an increasingly persistent attractor. For dwell time, all three pairwise contrasts survived correction (HC versus PIGD, Hedges' g=1.06; HC versus TD, g=0.59; PIGD versus TD, g=0.40). None of the dynamic indices was associated with clinical severity, disease duration, or medication dose within PD. IF-microstate dynamics thus stratify the PD motor subtypes along a graded continuum without tracking continuous disease severity. The approach offers a candidate objective EEG marker for motor-subtype stratification, complementing spectral characterizations of PD.

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

Automatic identification of diagnosis from hospital discharge letters via weakly supervised Natural Language Processing

Identifying patient diagnoses from hospital discharge letters is essential for large-scale cohort selection and epidemiological research, but traditional supervised approaches require extensive manual annotation, which is often impractical for large textual datasets. We present a weakly supervised Natural Language Processing (NLP) pipeline for classifying Italian discharge letters without document-level manual annotation. The method extracts diagnosis-related sentences, generates semantic embeddings using a transformer model further pre-trained on Italian medical documents, and applies a two-level clustering procedure to derive weak labels that are then used to train a document-level classifier. The approach was evaluated in a case study on bronchiolitis using 33,176 discharge letters of children admitted to 44 emergency rooms or hospitals in the Veneto Region, Italy, between 2017 and 2020. The best weakly supervised model achieved an AUROC of 77.68% ($\pm4.30\%$), an AUPRC of 73.13% ($\pm4.93\%$), and an F1-score of 78.14% ($\pm4.89\%$) against manually annotated data. Performance surpassed unsupervised baselines and approached fully supervised models, while reducing the need for manual annotation by more than 1,500 hours for a dataset of this size. Similar model rankings were observed in a secondary validation on a smaller bronchitis dataset (3,188 discharge letters, 2020-2025), where the best weakly supervised model achieved an AUPRC of 76.72% ($\pm 5.02\%$). These results suggest the potential of weakly supervised NLP methods for scalable disease identification from clinical discharge letters.

20.
arXiv (math.PR) 2026-06-16

Uniform integrability of the distance to the nearest leaf in random trees

arXiv:2606.15339v1 Announce Type: new Abstract: We study the distance from the root to the nearest leaf, the analogous quantity for a uniformly chosen vertex, and its protection number, in size-conditioned simply generated trees. We prove a uniform exponential tail bound for each of these quantities, valid for arbitrary offspring distributions. As a consequence, these random variables are uniformly integrable of every order. This yields convergence of all moments to those of the corresponding local limit. The argument is probabilistic and unified across the three quantities.

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

Scale-Invariant Neural Network Optimization: Norm Geometry and Heavy-Tailed Noise

arXiv:2605.18528v3 Announce Type: replace-cross Abstract: A growing lesson from neural network optimization is that optimizer design should respect how the model is parametrized. The layerwise input-output structure of neural networks motivates scale-invariant optimizers, such as Muon and Scion, whose updates also support hyperparameter transfer. At the same time, stochastic gradient noise in deep learning is often far from sub-Gaussian and may exhibit heavy tails. These observations have shaped recent algorithmic principles for training neural networks, yet their joint theoretical consequences are underexplored. In particular, it remains unclear what dimension dependence is unavoidable for gradient-based methods given the problem class is defined by input-output norm and under heavy-tailed noise, and whether higher-order smoothness can accelerate training. We study these questions through nonconvex smooth stochastic optimization over $\mathbb R^{m\times n}$ equipped with general norms and under $p^\mathrm{th}$-moment heavy-tailed noise, where the goal is to achieve an $\epsilon$-stationary point in the dual norm. Our first contribution is a dimension-dependent lower bound: when $\frac{\max\{m,n\}}{(\min\{m,n\})^2}$ is large enough, any gradient-based method requires $\Omega(\min\{m, n\}\epsilon^{-\frac{3p-2}{p-1}})$ oracles for the problem class defined by the spectral norm, which is a common input-output norm. We prove that a scale-invariant Scion method with the spectral norm can achieve the matching upper bound of $O(\min\{m, n\}\epsilon^{-\frac{3p-2}{p-1}})$. To exploit higher-order smoothness, we propose a transported Scion method and improve the bound to $O(\min\{m, n\}\epsilon^{-\frac{5p-3}{2p-2}})$ when the Hessian is Lipschitz. Finally, we incorporate heuristics into our transported method and evaluate it across multiple architectures and model sizes, demonstrating its flexibility and compatibility with neural network training.

22.
arXiv (CS.CV) 2026-06-16

MolSight: Molecular Property Prediction with Images

Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter language models, each imposing its own computational and data-engineering overhead. We present $MolSight$, the first systematic large-scale study of vision-based Molecular Property Prediction (MPP). Using 10 vision architectures, 7 pre-training strategies, and $2\,M$ molecule images, we evaluate performance across 10 downstream tasks spanning physical-property regression, drug-discovery classification, and quantum-chemistry prediction. To account for the wide variation in structural complexity across pre-training molecules, we further propose a $chemistry-informed curriculum$: five structural complexity descriptors partition the corpus into five tiers of increasing chemical difficulty, consistently outperforming non-curriculum baselines. We show that a single rendered bond-line image, processed by a vision encoder, is sufficient for competitive molecular property prediction, i.e. $chemical insight from sight alone$. The best curriculum-trained configuration achieves the top result on $5 of 10$ benchmarks and top two on $all 10$, at $$80$\times$ lower$$ FLOPs than the nearest multi-modal competitor.

23.
arXiv (quant-ph) 2026-06-16

Analyzing Initialization Strategies for the Local Unitary Cluster Jastrow Ansatz within the Quantum-Centric Supercomputing Framework

arXiv:2606.14933v1 Announce Type: cross Abstract: In this study, we analyze the choice of local unitary cluster Jastrow (LUCJ) ansatz initialization and sensitivity of the sample-based quantum diagonalization (SQD) algorithm within the quantum-centric supercomputing (QCSC) framework. We examine six initialization strategies, including those based on coupled-cluster singles and doubles (CCSD), M{\o}ller-Plesset second-order perturbation theory (MP2), data-driven coupled-cluster (DDCC), and trivial (zeroes and random) initializations, across twelve molecular systems and three basis sets (STO-3G, cc-pVDZ, and aug-cc-pVDZ). We find that while the mean absolute percentage errors (MAPEs) between the alternative and CCSD-initialized t2-amplitudes span many orders of magnitude, the resulting SQD energies are largely insensitive to this variation. In particular, most initializations recover energies within chemical accuracy (+/-1.6 mEh) of the CCSD reference, with convergence improving as the basis set size increases. Notably, random initialization achieves performance competitive with CCSD across all basis sets, while zeroes initialization, despite having smaller deviations from CCSD, yields the worst energy agreement. Our results highlight that the proximity to the CCSD initialization is not a reliable predictor of the quality of electronic energies. These findings establish that configuration recovery within SQD, rather than circuit initialization, is the dominant factor governing energy accuracy, and suggest that computationally cheaper initialization strategies are viable alternatives to CCSD for QCSC workflows

24.
bioRxiv (Bioinfo) 2026-06-20

MIRATS framework: Normative multiscale characterization of brain regulatory systems across sex and age using multimodal MRI

作者:

Deep brain systems involved in arousal, autonomic regulation, sensory integration, and homeostatic control remain underrepresented in conventional whole-brain neuroimaging frameworks. In particular, diencephalic and brainstem nuclei are often insufficiently represented in cortex-centered analyses, limiting the normative references needed to interpret systems-level variation in health and disease. To address this gap, we developed a unified multiscale framework with explicit representation of deep nuclei. By integrating cerebral, cerebellar, diencephalic, and brainstem atlases in standard space, we constructed a 220-region whole-brain parcellation and extracted complementary features at three analytical scales: nodal properties, edge-wise connectivity, and persistent-homology-based topological descriptors. We applied this framework to healthy adults from the Human Connectome Project-Aging cohort to characterize normative multiscale organization and test sex- and age-related variation. Applied to this cohort, our framework revealed pronounced heterogeneity across anatomical systems. Brainstem and diencephalic nuclei showed multiscale feature profiles distinct from those of cerebral and cerebellar regions across nodal, edge-wise, and higher-order topological scales. Sex comparisons identified selective differences across different scales, whereas age modeling revealed widespread but feature- and system-dependent variation across adulthood. Together, these findings show that normative whole-brain organization in this deep-system-aware space is structured by system-specific rather than globally uniform patterns. These findings establish a normative multiscale framework for characterizing brainstem-diencephalic-cerebellar-cerebral organization in healthy adults and provide a quantitative reference for future translational studies of disease-related abnormalities in deep regulatory systems.

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

Evolving Agents in the Dark: Retrospective Harness Optimization via Self-Preference

AI agents rely on a harness of skills, tools, and workflows to solve complex problems. Continually improving this harness is essential for adapting to new tasks. However, existing optimization methods typically require ground-truth validation sets, yet such labeled data is difficult to acquire in practical deployment settings. To address this problem, we introduce Retrospective Harness Optimization (RHO), a self-supervised method that optimizes the agent harness using only past trajectories. Specifically, RHO selects a diverse coreset of challenging tasks from past trajectories and re-solves them in parallel. The agent analyzes these rollouts using self-validation and self-consistency, then generates candidate harness updates and selects the most effective one by its own pairwise self-preference. We evaluate RHO across three diverse domains, spanning software engineering, technical work, and knowledge work. Notably, a single optimization round improves the pass rate on SWE-Bench Pro from 59% to 78% without any external grading. Furthermore, our analysis demonstrates that RHO effectively targets prior failure modes. As a result, the optimized harness alters the agent's behavior patterns and sustains higher accuracy during long-horizon sessions.