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01.
arXiv (CS.AI) 2026-06-18

WebSP-Eval: Evaluating Web Agents on Website Security and Privacy Tasks

arXiv:2604.06367v2 Announce Type: replace-cross Abstract: Web agents automate browser tasks, ranging from simple form completion to complex workflows like ordering groceries. While current benchmarks evaluate general-purpose performance~(e.g., WebArena) or safety against malicious actions~(e.g., SafeArena), no existing framework assesses an agent's ability to successfully execute user-facing website security and privacy tasks, such as managing cookie preferences, configuring privacy-sensitive account settings, or revoking inactive sessions. To address this gap, we introduce WebSP-Eval, an evaluation framework for measuring web agent performance on website security and privacy tasks. WebSP-Eval comprises 1) a manually crafted task dataset of 200 task instances across 28 websites; 2) a robust agentic system supporting account and initial state management across runs using a custom Google Chrome extension; and 3) an automated evaluator. We evaluate a total of 8 web agent instantiations using state-of-the-art multimodal large language models, conducting a fine-grained analysis across websites, task categories, and UI elements. Our evaluation reveals that current models suffer from limited autonomous exploration capabilities to reliably solve website security and privacy tasks, and struggle with specific task categories and websites. Crucially, we identify stateful UI elements are a primary reason for agent failure, with toggles causing more than 45% task failure across many models.

02.
arXiv (quant-ph) 2026-06-19

Simulation of Non-Markovian Quantum Accelerated Dynamics via Time-Fractional Schrödinger Equation

arXiv:2606.20024v1 Announce Type: new Abstract: The Time-Fractional Schrödinger Equation (TFSE) is an effective tool for simulating the dynamics of non-Markovian quantum systems. The Quantum Speed Limit (QSL) time characterizes the minimum time required for the evolution of a non-Markovian quantum system. In this paper, Wei's TFSE is employed to simulate the non-Markovian quantum accelerated evolution process in the Resonant Dissipative Jaynes-Cummings (RDJC) model. By solving the QSL time of a time-fractional single-qubit open system, the enhancement mechanism of the system evolution speed induced by the non-Markovian memory effects of the environment is revealed. Further studies show that the optimized acceleration of the system evolution can be achieved by jointly regulating the fractional order, coupling strength, and photon number. Comparative analyses indicate that Wei's TFSE can accurately capture the non-Markovian accelerated dynamical features of the system over the entire fractional order range, whereas Naber's TFSE is applicable only within a limited fractional order interval. In addition, the comparisons of the average simulation time for calculating the dynamical trajectory of the excited-state probability demonstrate that Wei's TFSE has a significant simulation advantage in computational efficiency. Therefore, Wei's TFSE is more accurate and efficient for simulating the accelerated dynamics of non-Markovian quantum systems.

03.
arXiv (quant-ph) 2026-06-11

Partitioned Iterative Quantum Scheduling of Satellites for Urgent Disaster Response: Case study of Wildfire

arXiv:2606.12310v1 Announce Type: new Abstract: The standard in Earth-observation tasks today is having near real-time access to surface images in response to changing conditions. For instance, as urban environments interface more with wildlands and wildfires become less predictable, their tracking with satellite resources becomes essential. This requires the coordination of increasingly large constellations of satellites, giving rise to challenging computational problems. With wildfire detection and tracking as a backdrop, we investigate the power of special purpose and novel computing paradigms to tackle the ensuing satellite scheduling problems, making a compelling case for quantum algorithms. We bring quantum scheduling algorithms closer to implementation by examining both the emerging iterative quantum algorithm framework, which comes with analytic guarantees compared to some classical algorithms, and distributed quantum computing methods whose relevance is on the rise as utility-scale problems begin to get solved with quantum computers. Drawing strength from several computing fronts, we develop a distributed/parallelization scheme in conjunction with the quantum algorithm design and apply these techniques to real-world datasets for wildfire detection. While our quantum subprocesses are currently too small to see significant quantum advantage, our results validate the utility of these techniques, and continue forging the path toward distributed quantum computing.

04.
arXiv (quant-ph) 2026-06-15

Correction scheme for molecular total energies from quantum phase estimation under limited qubit resources

arXiv:2603.02715v2 Announce Type: replace Abstract: We propose a practical method for accurately evaluating molecular total energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme consists of two complementary components: quantum dominant orbital selection (QDOS) and subspace dynamical correlation (SDC). QDOS extracts only the essential active orbitals from the complete active space (CAS) configuration interaction (CI) state on a quantum computer, yielding a compact active space suitable for classical CASCI calculations. SDC then evaluates dynamical-correlation corrections for the CASCI energy using this compact state, which remains tractable on classical machines. To demonstrate that the CAS energy obtained on a quantum computer can be post-corrected by SDC, we examine two frameworks: multireference perturbation theory and tailored coupled-cluster theory. Our scheme enables effective treatment of relatively large molecular systems by combining limited quantum and classical resources.

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

A Critical Look at Targeted Instruction Selection: Disentangling What Matters (and What Doesn't)

arXiv:2602.14696v2 Announce Type: replace Abstract: Instruction fine-tuning of large language models (LLMs) often involves selecting a subset of instruction training data from a large candidate pool, using a small query set from the target task. Despite growing interest, the literature on targeted instruction selection remains fragmented and opaque: methods vary widely in selection budgets, often omit zero-shot baselines, and frequently entangle the contributions of key components. As a result, practitioners lack actionable guidance on selecting instructions for their target tasks. In this work, we aim to bring clarity to this landscape by disentangling and systematically analyzing the two core ingredients: data representation and selection algorithms. Our framework enables controlled comparisons across models, tasks, and budgets. We find that only gradient-based data representations choose subsets whose similarity to the query consistently predicts performance across datasets, models, and candidate pools. While no single method dominates, gradient-based representations paired with greedy round-robin selection often perform best on average at low budgets, but these gains diminish at larger budgets. Finally, we unify several existing selection algorithms as forms of approximate distance minimization between the selected subset and the query set, and support this view with new generalization bounds. More broadly, our findings provide critical insights and a foundation for more principled data selection in LLM fine-tuning. The code is available at https://github.com/dcml-lab/targeted-instruction-selection.

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

DeepRoot: A KG-Coordinated Multi-Agent System for Therapeutic Reasoning over Historical Medical Texts

arXiv:2606.15931v1 Announce Type: cross Abstract: Historical medical archives and traditional medicines hold immense potential for drug discovery and remain a primary source for current drug development. However, pre-ontological prose and idiosyncratic taxonomies prevent the standardization and medical modernization of the data for use in current biomedical pipelines. Furthermore, no existing LLM agent system, whether tool-calling, retrieval-augmented, or agentic deep-research, can convert such text into verifiable drug-discovery leads at scale. We close this gap with DeepRoot, a multi-agent LLM system that jointly builds and utilizes a verified knowledge graph, showing that grounding and reasoning – often conflated – are separable axes the system can compose for therapeutic reasoning. Applied to the Shen Nong Ben Cao Jing, DeepRoot recovers $10$ of $21$ held-out compound-disease treatment pairs at R@$20$ ($47.6\%$ vs $4.8\%$ for a raw corpus LLM and $\sim\!2.4\%$ random) and dominates an LLM-as-judge audit for reasoning quality over baseline LLMs and LLMs with direct tool-call access to the same APIs DeepRoot itself queries. Tool-using LLMs hallucinate evidence on $87\%$ of claims, versus 7-10% for DeepRoot. Graph-only inference hallucinates $0\%$ but ranks lowest on reasoning coherence; DeepRoot KG+LLM is the only condition to win on both axes, pointing toward a route for systematic mining and repurposing of historical medical knowledge.

07.
arXiv (CS.CV) 2026-06-17

TaFD: Threat-Aware Frequency Decoupling for Adversarial Robustness against Heterogeneous Attacks

Multi-threat robustness remains a fundamental challenge in deep learning. Although joint adversarial training (JAT) is widely adopted, it suffers from negative transfer under heterogeneous threats, particularly between $\ell_p$-bounded and semantic attacks. Through first-order gradient analysis, we formalize this as gradient incompatibility and theoretically establish the necessity of decoupled optimization. We further reveal that these conflicting threats exhibit separable spectral characteristics in the frequency domain. Motivated by this observation, we propose Threat-aware Frequency Decoupling (TaFD), a two-stage defense framework that reformulates JAT as a frequency-domain divide-and-conquer paradigm. TaFD first discovers latent threat domains via unsupervised clustering of attack spectral prototypes and trains a lightweight classifier for inference-time threat domain identification. Conditioned on the prediction, TaFD employs a Frequency-Conditional Convolution that learns threat-domain-specific spectral masks and routes each sample to the corresponding expert, enforcing structural parameter separation and alleviating optimization conflicts. We validate TaFD on three representative image-classification benchmarks (CIFAR-10, CIFAR-100, and Tiny-ImageNet) and on two representative architectures (the convolutional ResNet and the hybrid-transformer MobileViT). Extensive results demonstrate that TaFD achieves more balanced robustness against heterogeneous attacks than existing JAT and frequency-domain baselines, improving average robust accuracy by approximately 11\% over the strongest baseline while maintaining leading clean accuracy.

08.
arXiv (CS.AI) 2026-06-11

Bridging the Morphology Gap: Adapting VLA Models to Dexterous Manipulation via Intent-Conditioned Fine-Tuning

arXiv:2606.12109v1 Announce Type: cross Abstract: Vision-Language-Action (VLA) models have demonstrated remarkable zero-shot generalization in robotic manipulation, yet the vast majority of pre-trained pipelines remain strictly confined to low-DoF parallel grippers. Adapting these rich semantic priors to high-DoF dexterous hands introduces a severe morphology gap, direct end-to-end joint fine-tuning inherently causes catastrophic forgetting of spatial reasoning and acute action manifold collapse due to data scarcity. In this paper, we present InDex, a novel, data-efficient adaptation framework rooted in cross-morphology semantic inheritance. Rather than discarding the pre-trained 1-DoF parallel grasp output, we repurpose it as a continuous, macroscopic virtual grasp intent proxy to sequentialize the control topology. We implement a two-stage decoupled learning architecture: the first stage parameter-efficiently aligns the VLA backbone to predict continuous arm trajectories and the scalar grasp intent; the second stage freezes this spatial backbone and leverages an intent-conditioned denoising diffusion head to decode fine-grained joint articulations for multi-fingered end-effectors. Extensive simulation benchmarks across a suite of multi-stage, contact-rich dexterous manipulation tasks demonstrate that InDex effectively masters intricate skills with minimal demonstration data, substantially outperforming monolithic baselines while preserving the robust spatial generalizability of the original VLA prior.

09.
Nature (Science) 2026-06-09

Daily briefing: Trial to ‘de-age’ cells treats first person

作者:

The gene-therapy trial aims to treat glaucoma by rejuvenating cells in the optic nerve. Plus, the mystery of how things freeze and encouragement to go out into the sunlight. The gene-therapy trial aims to treat glaucoma by rejuvenating cells in the optic nerve. Plus, the mystery of how things freeze and encouragement to go out into the sunlight.

10.
medRxiv (Medicine) 2026-06-22

Body composition subphenotypes, cardiometabolic risk and incident outcomes: validation in the population-based NAKO and UK Biobank imaging cohorts

Background Anthropometric measures do not adequately capture heterogeneity in body fat distribution and corresponding cardiometabolic risk, whereas magnetic resonance imaging (MRI) enables precise differentiation and quantification of adipose tissue compartments and ectopic fat. We aimed to validate previously derived MRI-based body composition subphenotypes and their cardiometabolic risk profiles in two independent European cohorts. Methods Using deep learning-based image analysis, we quantified bone marrow, visceral, subcutaneous, cardiac, renal sinus, hepatic, skeletal muscle, and pancreatic fat in the imaging substudies of two population-based cohorts: the German National Cohort (NAKO, N=29,314, age range 19-74 years) and the UK Biobank (N=36,109, age range 40-69 years). Body composition subphenotypes, previously identified by k-means clustering, were evaluated using a rigorous statistical cluster validation framework with method-based and results-based approaches. In NAKO, cross-sectional associations between subphenotypes and estimated cardiovascular disease risk scores were examined using linear regression. In UK Biobank, longitudinal associations between subphenotypes and incident cardiometabolic outcomes, ascertained through hospital record linkage, were analysed using Cox regression. Findings All five body composition subphenotypes were robustly validated across both cohorts, and showed distinct fat distribution patterns and cardiometabolic risk profiles: I "lean", II "average adiposity", III "bone and muscle adiposity", IV "hepato-abdominal adiposity", and V "general and pancreatic adiposity". Subphenotypes I-III showed progressive adipose tissue remodelling patterns likely reflecting ageing trajectories. The "hepato-abdominal adiposity" subphenotype showed highest risk of incident diabetes, whereas the "general and pancreatic adiposity" subphenotype showed highest overall cardiovascular disease burden and metabolic impairment. Interpretation MRI-derived body composition subphenotypes represent distinct fat distribution patterns that reflect ageing- and disease-related processes, which supports the potential of body composition phenotyping for improved cardiometabolic risk stratification and targeted prevention.

11.
arXiv (CS.CL) 2026-06-17

Learning from the Self-future: On-policy Self-distillation for dLLMs

On-policy self-distillation (OPSD) has proven effective for post-training large language models (LLMs), yet its application to diffusion LLMs (dLLMs) remains unexplored. Existing OPSD methods are inherently autoregressive-centric. They inject privileged information via left-to-right prefix conditioning with token-level divergence supervision, a design that fundamentally conflicts with the arbitraryorder generation of dLLMs. We introduce d-OPSD, the first OPSD framework tailored for dLLMs. Our approach makes two core contributions. First, we reframe self-teacher construction by using self-generated answers as suffix conditioning, enabling the student model to learn from "self future-experience" rather than privileged prefixes. Second, we shift supervision from token-level to step-level, aligning training with the iterative denoising process of dLLMs. Experiments across four reasoning benchmarks show that d-OPSD consistently outperforms RLVR and SFT baselines with superior sample efficiency, requiring only around 10% of the optimization steps by RLVR and opening a promising pathway for dLLM posttraining. The code is available at https://github.com/xingzhejun/d-OPSD.

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

Enhancing Graph Neural Networks Using Proximity Graphs for Dust Source Emission Forecasting

arXiv:2606.19825v1 Announce Type: new Abstract: Accurate prediction of dust source emissions is critical for mitigating the significant environmental and health hazards posed by dust storms. Traditional forecasting methods often struggle to capture the complex spatiotemporal dynamics of these phenomena. In this paper, we demonstrate that proximity graphs enable Graph Neural Networks (GNNs) to effectively model the intricate spatial and temporal relationships between data points. Specifically, we use proximity graphs–such as Delaunay triangulation, Gabriel graph, k-Nearest Neighbor graph, and Yao graph–as the input for GNNs (including GraphSAGE, Graph Convolutional Networks, and Graph Attention Networks) to perform message passing. Our approach highlights the effectiveness of integrating proximity graphs with GNNs for robust and accurate dust source forecasting. To emphasize the importance of proximity graph representations, we compare our method against GNNs using random graphs for message passing. The results show that GNNs with proximity graphs significantly outperform those with random graphs and are also far superior to Long Short-Term Memory (LSTM) model in dust source emission forecasting.

13.
arXiv (math.PR) 2026-06-19

The t-Split Two-Periodic Aztec Diamond Model

arXiv:2606.19507v1 Announce Type: new Abstract: In this work we consider an Aztec diamond model split into two unequal regions which are asymptotically fixed in size. Each region is weighted with a distinct two-periodic weighting. We refer to this model as the t-split two-periodic Aztec diamond, to signify its difference from the previous work title Split Two-Periodic Aztec Diamond, where the model was split into two equal regions. We derive an integral expression for the correlation kernel of the model and give a partial description of the scaling limit behavior, along with a conjecture for the remainder. We refer to the larger and smaller sides of the model as the dominant and non-dominant sides, and to the location of the weight change as the interface. The dominant side exhibits a limit shape that depends only on its own weighting and is identical to that of the two-periodic Aztec diamond, while the non-dominant side appears to have a novel limit shape that depends on both weightings and the location of the interface. Lastly, we consider the complete limit shape in the case where the dominant side two-periodic parameter goes to 0.

14.
arXiv (CS.AI) 2026-06-17

FinAcumen: Financial Multimodal Reasoning via Self-Evolving Experience Memory Harness

arXiv:2606.17642v1 Announce Type: new Abstract: Financial multimodal reasoning requires agents to coordinate numerical computation, retrieval, visual interpretation, and temporal grounding across heterogeneous evidence sources. Existing tool-augmented agents improve execution fidelity, yet remain largely stateless across episodes, repeatedly rediscovering reasoning strategies and failure patterns. In high-stakes financial settings, this leads to unreliable tool routing, noisy retrieval, and hallucination-prone reasoning. We present FinAcumen, a financial reasoning agent framework centered on selective experience memory for tool-augmented multimodal reasoning. FinAcumen accumulates financially grounded reasoning experience from prior trajectories, distilling successful strategies and failure-derived cautionary rules into a persistent memory bank. During inference, retrieved experiences condition reasoning only when semantic relevance exceeds a calibrated threshold, while irrelevant memory is explicitly suppressed through a fallback mechanism. A deterministic financial tool environment further grounds numerical computation, retrieval, visual decoding, and answer verification.Across four financial multimodal reasoning benchmarks, FinAcumen consistently improves a frozen 8B vision-language model over finance-specialized models and approaches leading proprietary general-purpose models. Further analysis shows that selective experience activation improves reasoning reliability under retrieval uncertainty. Our code is anonymously available at https://anonymous.4open.science/r/FinAcumen

15.
arXiv (CS.CV) 2026-06-12

PaLMR: Towards Faithful Visual Reasoning via Multimodal Process Alignment

Reinforcement learning has recently improved the reasoning ability of Large Language Models and Multimodal LLMs, yet prevailing reward designs emphasise final-answer correctness and consequently tolerate process hallucinations–cases where models reach the right answer while misperceiving visual evidence. We address this process-level misalignment with PaLMR, a framework that aligns not only outcomes but also the reasoning process itself. PaLMR comprises two complementary components: a perception-aligned data layer that constructs process-aware reasoning data with structured pseudo-ground-truths and verifiable visual facts, and a process-aligned optimisation layer that constructs a hierarchical reward fusion scheme with a process-aware scoring function to encourage visually faithful chains-of-thought and improve training stability. Experiments on Qwen2.5-VL-7B show that our approach substantially reduces reasoning hallucinations and improves visual reasoning fidelity, achieving state-of-the-art results on HallusionBench while maintaining strong performance on MMMU, MathVista, and MathVerse. These findings indicate that PaLMR offers a principled and practical route to process-aligned multimodal reasoning, advancing the reliability and interpretability of MLLMs.

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

InfoPO: Information-Driven Policy Optimization for User-Centric Agents

arXiv:2603.00656v2 Announce Type: replace Abstract: Real-world user requests to LLM agents are often underspecified. Agents must interact to acquire missing information and make correct downstream decisions. However, current multi-turn GRPO-based methods often rely on trajectory-level reward computation, which leads to credit assignment problems and insufficient advantage signals within rollout groups. A feasible approach is to identify valuable interaction turns at a fine granularity to drive more targeted learning. To address this, we introduce InfoPO (Information-Driven Policy Optimization), which frames multi-turn interaction as a process of active uncertainty reduction and computes an information-gain reward that credits turns whose feedback measurably changes the agent's subsequent action distribution compared to a masked-feedback counterfactual. It then combines this signal with task outcomes via an adaptive variance-gated fusion to identify information importance while maintaining task-oriented goal direction. Across diverse tasks, including intent clarification, collaborative coding, and tool-augmented decision making, InfoPO consistently outperforms prompting and multi-turn RL baselines. It also demonstrates robustness under user simulator shifts and generalizes effectively to environment-interactive tasks. Overall, InfoPO provides a principled and scalable mechanism for optimizing complex agent-user collaboration. Code is available at https://github.com/kfq20/InfoPO.

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

Running hardware-aware neural architecture search on embedded devices under 512MB of RAM

arXiv:2606.14824v1 Announce Type: cross Abstract: This document proposes a novel approach to hardware-aware neural architecture search (HW NAS) that considers the resources available on the computing platform running it, enabling its execution on various embedded devices. The presented HW NAS produces tiny convolutional neural networks (CNNs) targeting low-end microcontroller units (MCUs), typically involved in the Internet of Things (IoT) or wearable robotics, opening new use cases. A gateway could run it to tailor CNNs' architecture on the acquired data without using external servers, ensuring privacy. The proposed technique achieves state-of-the-art results in the human-recognition tasks on the Visual Wake Word dataset, a standard TinyML benchmark, on several embedded devices.

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

CellNet – Localizing Cells using Sparse and Noisy Point Annotations

Counting living cells is an important step in many biological research workflows. Our collaborators at the Wellcome Sanger Institute study vital genes in humans via large scale saturation genome editing screening, which requires repeatedly counting cells a great number of times. Computer Vision based automation is crucial for high throughput and resource efficiency. In this work, we develop a regression-based deep learning computer vision algorithm to detect and count cells in phase-contrast microscopy images. To reduce annotation effort, which in practice often becomes a bottleneck, we focus on counting cells only using sparse point annotations, which are fast and easy to acquire. By comparison to state-of-the-art 0-shot methods, we show that regression-based counting is a promising alternative in low data regimes. Through developing methods to automatically count living cells in microscopy images, we contribute to valuable research on the human genome. The code is available at https://github.com/beijn/cellnet.

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

BioMamba: Domain-Adaptive Biomedical Language Models

Background. Biomedical language models should improve performance on biomedical text while retaining general-language-modeling fluency. For Mamba-based models, this trade-off has not been systematically studied across biomedical literature and clinical text. Methods. We developed BioMamba, a family of biomedical Mamba2 models at five scales obtained by continued pretraining of released public Mamba2 checkpoints on a balanced 80%/10%/10% mixture of PubMed abstracts, the Colossal Clean Crawled Corpus (C4), and Wikipedia. The contribution is the adaptation recipe and the accompanying open-weight checkpoints. Results. Across five scales, BioMamba consistently lowered PubMed perplexity, improved Wikipedia-style held-out perplexity by 1.46-4.72 PPL, and left C4 perplexity essentially unchanged. On six out-of-domain multiple-choice benchmarks, BioMamba stayed within +/-3 percentage points of Mamba2 with no systematic regression. After supervised fine-tuning, BioMamba+SFT matched or exceeded Mamba2+SFT on MIMIC-IV note completion and discharge summary generation at every evaluated scale, and improved PubMedQA at every scale. The strongest model (BioMamba-2.7B) reached a PubMed perplexity of 5.28 and accuracies of 90.24% and 73.00% on BioASQ and PubMedQA, respectively. Conclusions. A balanced domain-adaptive continued pretraining recipe strengthens Mamba2 language models on biomedical literature and clinical text while preserving general-language-modeling fluency.

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

ZipSplat: Fewer Gaussians, Better Splats

Feed-forward 3D Gaussian Splatting methods reconstruct a scene from posed or pose-free images in a single forward pass, yet current approaches predict one Gaussian per input pixel, tying the representation budget to camera resolution rather than scene complexity. A flat wall and a richly textured object thus produce equally many Gaussians despite very different geometric needs. We propose ZipSplat, a token-based feed-forward model that decouples Gaussian placement from the pixel grid. A multi-view backbone extracts dense visual tokens, and k-means clustering compresses them into a compact set of scene tokens. Cross- and self-attention refine these tokens, and a lightweight MLP decodes each into a group of Gaussians with unconstrained 3D positions. Because clustering is applied at inference, a single trained model spans the quality-efficiency curve without retraining. ZipSplat operates without ground-truth poses or intrinsics, yet sets a new state of the art on DL3DV and RealEstate10K with ${\sim}6{\times}$ fewer Gaussians than pixel-aligned methods, surpassing the best pose-free baseline by 2.1dB and 1.2dB PSNR, respectively. It further generalizes zero-shot to Mip-NeRF360 and ScanNet++, outperforming all comparable baselines. Our project page is at https://veichta.com/zipsplat.

21.
arXiv (CS.LG) 2026-06-15

Curvature-Informed Potential Energy Surface for Protein-Ligand Binding Affinity Prediction

arXiv:2606.14217v1 Announce Type: new Abstract: Accurate prediction of protein-ligand binding affinity is essential for structure-based drug discovery. Recent geometric deep learning methods have achieved promising performance by representing protein-ligand complexes as three-dimensional graphs. However, most existing approaches mainly rely on static interaction geometry from a single bound conformation, while neglecting molecular flexibility and binding-induced conformational changes. To address this limitation, we propose a curvature-informed potential energy surface (CPES) graph neural network for protein-ligand binding affinity prediction, which incorporates physics-informed curvature representations to model conformational flexibility. CPES first derives curvature spectral descriptors from the Hessian of the potential energy surface evaluated at equilibrium configurations, whose eigenvalues define the local principal curvatures of the potential energy surface. It then uses spectral cross-attention to compare the unbound ligand and protein with the bound complex, thereby capturing binding-induced changes in conformational dynamics. In parallel, hierarchical protein-ligand interaction representations are learned from static structural features through geometry-aware message passing, soft clustering, and bidirectional cross-attention. Finally, CPES fuses the curvature-informed dynamic representations with static interaction representations for affinity regression. Extensive evaluations on multiple benchmark datasets demonstrate that CPES achieves improved predictive performance and offers physical interpretability.

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

Graphical conditional generative modeling for digital twin modeling

arXiv:2606.16219v1 Announce Type: cross Abstract: Digital twin modeling, including control and data assimilation under model uncertainty, often faces an open-ended fidelity problem: adding variables, data streams, and time scales can indefinitely increase model complexity, ultimately producing systems that are difficult to maintain, validate, interpret, and use for stress or safety testing. As an alternative, one can seek parsimonious stochastic surrogate models built only on the variables needed to describe the relevant quantities of interest. We introduce a framework for discovering such variables from observational data by identifying which candidate inputs influence the full conditional law of a target quantity, rather than only its conditional mean. This distinction is essential in stochastic, coarse-grained, or partially observed systems, where dependencies may appear through changes in variability, tail behavior, multimodality, or uncertainty rather than through deterministic functional relationships. The framework couples conditional generative modeling, which learns the conditional distribution of the target given candidate inputs, with Gaussian-process-based analysis of variance (through kernel mode decomposition), which enables iterative pruning of non-influential inputs and interpretable structure discovery. In control settings, the resulting surrogate can be interpreted as a learned Markov decision process: the method identifies not only a transition model, but also the state, action, and memory variables needed to make the learned dynamics effectively Markovian. Across examples involving stochastic dynamical systems, missing variables, PDE control, reinforcement learning, and economic data, the discovered structures yield interpretable stochastic surrogates whose downstream performance is comparable to models trained on the full variable set.

23.
medRxiv (Medicine) 2026-06-22

Disentangling adiposity-related and non-adiposity-related genetic pathways for type 2 diabetes

OBJECTIVE To identify circulating proteins associated with type 2 diabetes (T2D) risk through pathways not fully explained by body mass index (BMI), and to assess therapeutic actionability. RESEARCH DESIGN AND METHODS We applied GWAS-by-subtraction within a genomic structural equation model to European ancestry summary statistics for T2D (74,124 cases, 824,006 controls) and BMI (n = 681,275), partitioning T2D liability into BMI-related and BMI-subtracted components. We then performed proteome-wide Mendelian randomization (MR) using cis-protein quantitative trait loci from four plasma proteomics cohorts: ARIC, deCODE, Fenland, and the UK Biobank Pharma Proteomics Project. Prioritized proteins passed sensitivity analyses with alternative MR methods and were supported by colocalization evidence. Tissue-resolution regulatory support was assessed using cis-eQTL colocalization across GTEx and pancreatic islet, subcutaneous adipose, and whole-blood resources. Actionability was evaluated using the druggable genome and Open Targets. RESULTS GWAS-by-subtraction attenuated the genetic correlation between BMI and BMI-subtracted T2D from 0.54 (SE 0.02) to 0.35 (SE 0.02). Proteome-wide MR prioritized 29 proteins for BMI-subtracted T2D. Thirteen showed eQTL colocalization in at least one tissue, implicating liver and intermediary metabolism (GCDH, NOTCH2), pancreatic islet biology (CTRB2, MANBA), adipose and Wnt signaling (RSPO3, GALNT3), and whole blood regulatory signals (PAM, SNUPN). Sixteen proteins were classified within druggable-genome Tiers 1-3, and five had existing Open Targets compounds. CONCLUSIONS Integrating GWAS-by-subtraction, proteome-wide MR, and colocalization nominated 29 proteins associated with T2D liability not fully explained by BMI. These findings highlight genetically supported targets for follow-up studies of T2D therapies that complement weight-centered approaches.

24.
arXiv (quant-ph) 2026-06-16

How Many Shots Are Enough for a Quantum Circuit?

arXiv:2606.16965v1 Announce Type: new Abstract: Quantum algorithms require repeated circuit executions, known as shots, to estimate output distributions accurately. Determining the minimal number of shots needed to meet a target accuracy is crucial to reduce costs and resource usage, especially on today's noisy and expensive quantum hardware. In this paper, we address the shot optimisation problem in a black-box setting, where no assumptions are made about the structure of the quantum circuit or the noise model of the backend. We introduce IncrementalExecution, a novel online framework that dynamically determines when to stop executing shots based on the principle of point of diminishing returns: the point at which additional shots no longer significantly alter the empirical distribution of a fixed circuit. The framework supports customisable policies for shot management, enabling flexible trade-offs between execution cost and result fidelity within static execution scenarios. We assess our proposal through an extensive experimental evaluation spanning 33,750 framework configurations across 180 unique static quantum circuit-backend combinations, for a total of 7.3M independent experiments. Unlike prior work that relies on problem-specific knowledge or algorithm-dependent assumptions (e.g., variational or adaptive workflows), our approach is applicable to a large set of static circuits and immediately deployable on current quantum cloud platforms.

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

A BART-based approach with hierarchical strategy for Vietnamese abstractive multi-document summarization

In this technical report, we focus on solving the challenge of Vietnamese multi-document abstractive summarization, introduced in the International Workshop on Vietnamese Language and Speech Processing (VLSP) 2022. We choose to follow the popular hierarchical approach, i.e. condensing each document followed by aggregation and summarization. We propose a novel yet simple strategy to shorten documents that is driven by the golden summary, thus ensuring high correlation between stages of the hierarchical approach. Our method achieves a ROUGE2-F1 score of 0.2468 on the VLSP's public test set, and can produce fluent and concise summaries. Additionally, we utilize external sources for extra data, which greatly enhances the quantity of data for Vietnamese multi-document summarization. The additional data is made available for the community.