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

HyperTool: Beyond Step-Wise Tool Calls for Tool-Augmented Agents

Tool-augmented LLM agents commonly rely on step-wise atomic tool calls, where each invocation, observation, and value transfer is exposed in the main reasoning trace. This creates an execution-granularity mismatch: locally deterministic tool workflows are unfolded into repeated model-visible decisions, consuming context and forcing the model to manage low-level dataflow in the trace. We introduce HyperTool, a unified executable MCP-style tool interface that changes the model-visible unit of tool execution. A model invokes HyperTool with a code block that can call existing tools through their original schemas, manipulate returned values, and pass intermediate results locally, folding deterministic tool subroutines into a single outer call. To train models to use this interface, we synthesize HyperTool-format trajectories from cross-tool compositional tasks and verify them in real MCP environments. On MCP-Universe, HyperTool improves average accuracy from 15.69\% to 35.29\% on Qwen3-32B and from 9.93\% to 33.33\% on Qwen3-8B, and surpass GPT-OSS and Kimi-k2.5 on average accuracy, showing that our HyperTool can substantially improve multi-step tool use.

02.
arXiv (CS.AI) 2026-06-11

Offline Diffusion Policy for Multi-User Delay-Constrained Scheduling

arXiv:2501.12942v2 Announce Type: replace Abstract: Effective multi-user delay-constrained scheduling is crucial in various real-world applications, including embodied AI, instant messaging, live streaming, and data center management, where efficient resource allocation is required among users with diverse delay sensitivities. In these scenarios, schedulers must make real-time decisions to satisfy both delay and resource constraints without prior knowledge of system dynamics, which are often time-varying and challenging to estimate. {Current learning-based methods typically require online interactions with actual systems during the training stage. Therefore, these approaches are often difficult or impractical, as they can significantly degrade system performance and incur substantial service costs.} To address these challenges, we propose a novel offline reinforcement learning-based algorithm, named \underline{S}cheduling By \underline{O}ffline Learning with \underline{C}ritic Guidance and \underline{D}iffusion Model (SOCD), to learn efficient scheduling policies purely from pre-collected offline data. SOCD innovatively employs a diffusion policy, complemented by a sampling-free critic network for policy guidance. By integrating the Lagrangian multiplier optimization into the offline reinforcement learning, SOCD efficiently trains high-quality constraint-aware policies exclusively from available datasets, eliminating the need for online interactions with the system. Experimental results demonstrate that SOCD is resilient to various system dynamics, including partially observable and large-scale environments, and delivers superior performance compared to existing methods.

03.
arXiv (CS.LG) 2026-06-24

Not All Invariants Are Equal: Curating Training Data to Accelerate Program Verification with SLMs

arXiv:2603.15510v2 Announce Type: replace Abstract: The synthesis of inductive loop invariants remains a critical bottleneck in automated program verification. While Large Language Models (LLMs) show promise in mitigating this issue, they often fail on complex programs, producing invariants that are invalid or computationally ineffective. Although fine-tuning is a natural strategy to address these limitations, obtaining high-quality training data remains an open challenge. We first formalize the properties required for a high-quality training invariant, and then present Wonda, a rigorous data curation pipeline that extracts such invariants from raw verifier output via AST-based normalization followed by LLM-driven semantic rewriting and augmentation with provable quality guarantees. Fine-tuning Small Language Models (SLMs) on Wonda-curated data yields consistent gains across the Qwen3, Llama-3.1, and Mistral families: the 4B and 8B Qwen3 models nearly double invariant correctness and double speedup rates, while Llama-3.1-8B triples both. On the challenging InvBench suite, the same 4B model outperforms an off-the-shelf model 20x its size and matches the end-to-end verification time of GPT-OSS-120B, while a 14B Qwen3 model matches that of the frontier model GPT-5.2, all without test-time compute overhead. Our code is publicly available on GitHub.

04.
arXiv (CS.LG) 2026-06-11

JGRA: Jacobian Geometry Robustness Assessment in NISQ Noise-Aware Quantum Neural Networks

arXiv:2606.09964v2 Announce Type: replace-cross Abstract: The NISQ era places stringent constraints on quantum computation, where noise and decoherence fundamentally limit performance. In classical deep learning, model robustness and resilience to perturbations are well studied: deep neural networks (DNNs) maintain high performance despite pruning, noise injection, and structural perturbations due to inherent redundancy in their representations. A central challenge in quantum machine learning is to transfer this notion of robustness to quantum neural networks (QNNs) under realistic NISQ noise. While classical deep learning exhibits robustness through structural redundancy, analogous principles for QNNs remain underdeveloped. We propose JGRA: a framework for assessing robustness in noise-aware QNNs via Jacobian geometry, capturing model sensitivity to parameter perturbations induced by noise. Our method includes entropy-matched noise calibration, noise-aware training, and noise-conditioned Jacobian extraction, yielding geometric descriptors that link clean-regime structure to noisy inference behaviour. We also empirically demonstrate that these descriptors encode predictive information about robustness under unseen noise.

05.
arXiv (CS.CV) 2026-06-25

Colon-Bench: An Agentic Workflow for Scalable Dense Lesion Annotation in Full-Procedure Colonoscopy Videos

Early screening via colonoscopy is critical for colon cancer prevention, yet developing robust AI systems for this domain is hindered by the lack of densely annotated, long-sequence video datasets. Existing datasets predominantly focus on single-class polyp detection and lack the rich spatial, temporal, and linguistic annotations required to evaluate modern Multimodal Large Language Models (MLLMs). To address this critical gap, we introduce Colon-Bench, generated via a novel multi-stage agentic workflow. Our pipeline seamlessly integrates temporal proposals, bounding-box tracking, AI-driven visual confirmation, and human-in-the-loop review to scalably annotate full-procedure videos. The resulting verified benchmark is unprecedented in scope, encompassing 528 videos, 14 distinct lesion categories (including polyps, ulcers, and bleeding), over 300,000 bounding boxes, 213,000 segmentation masks, and 133,000 words of clinical descriptions. We utilize Colon-Bench to rigorously evaluate state-of-the-art MLLMs across lesion classification, Open-Vocabulary Video Object Segmentation (OV-VOS), and video Visual Question Answering (VQA). The MLLM results demonstrate surprisingly high localization performance in medical domains compared to SAM-3. Finally, we analyze common VQA errors from MLLMs to introduce a novel "colon-skill" prompting strategy, improving zero-shot MLLM performance by up to 9.7% across most MLLMs. The dataset and the code are available at https://abdullahamdi.com/colon-bench .

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

Dustin: Draft-Augmented Sparse Verification for Efficient Long-Context Generation with Speculative Decoding

While speculative decoding improves inference throughput for multi-batch long-context Large Language Models (LLMs), its efficiency is often limited by a verification bottleneck where Key-Value (KV) cache loading dominates latency. Existing compression methods fail in this regime: static eviction incurs accuracy loss due to saliency shift, while dynamic selection introduces prohibitive computational overhead during the verification path. We propose Dustin, a sparse verification framework designed for long-context speculative decoding. Dustin integrates lookahead signals from the draft model with historical attention from the target model to identify critical tokens with high fidelity across multi-step verification windows. To reduce recomputation latency, this approach further employs a sparse estimation scheme that restricts importance scoring to a minimal subset of attention heads. Evaluations on PG-19 and LongBench with Qwen2.5-72B demonstrate that Dustin achieves a 27.85x speedup in self-attention and a 9.17x end-to-end decoding speedup at a 32k sequence length, all with negligible accuracy degradation.

07.
arXiv (CS.CV) 2026-06-25

A welding penetration prediction model for laser welding process based on self-supervised learning using physics-informed neural networks

The laser welding full-penetration is of critical importance, as it constitutes one of the fundamental factors in achieving defect-free welded joints. Accurate prediction of the penetration state is therefore essential for ensuring weld quality. To this end, this paper introduces SimPhysNet, a novel algorithm that achieves high classification accuracy in laser welding penetration prediction using only a limited number of labelled images. This approach effectively overcomes the limitations of supervised learning classification algorithms, which are hindered in industrial applications by their dependence on extensive, high-quality labelled data. The core of SimPhysNet is a unique self-supervised learning paradigm that embeds physical priors into a contrastive learning framework. By incorporating a physics-informed neural network (PINN), the model is guided to extract physically meaningful features of the molten pool and keyhole from a large set of unlabelled data, while three image augmentation tasks further enhance its generalization capabilities. Subsequently, a few-shot learning strategy, based on prototypical networks, enables robust classification by constructing class representations from a minimal set of labelled images. Experimental results demonstrate that SimPhysNet achieves a classification accuracy of 96.06% using only 200 labelled images (approximately 5% of the total labelled dataset), which is comparable to the performance of conventional supervised learning algorithms that utilize the entire labelled dataset. This work presents a new, efficient, and highly accurate method, providing the way for the intelligent automation of laser welding.

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

Assessment of Personality Dimensions Across Situations in Dyadic Role-Play Scenarios

arXiv:2507.19137v3 Announce Type: replace-cross Abstract: Prior research indicates that users prefer assistive technologies whose personalities align with their own. This has sparked interest in automatic personality perception (APP), which aims to predict an individual's perceived personality traits. Previous studies in APP have treated personalities as static traits, independent of context. However, perceived personalities can vary by context and situation as shown in psychological research. In this study, we investigate the relationship between conversational speech and perceived personality for participants engaged in two work situations (a neutral interview and a stressful client interaction). Our key findings are: 1) perceived personalities differ significantly across interactions, 2) loudness, sound level, and spectral flux features are indicative of perceived extraversion, agreeableness, conscientiousness, and openness in neutral interactions, while neuroticism correlates with these features in stressful contexts, 3) handcrafted acoustic features and non-verbal features outperform speaker embeddings in inference of perceived personality, and 4) stressful interactions are more predictive of neuroticism, aligning with existing psychological research.

10.
arXiv (CS.CL) 2026-06-17

Would a Large Language Model Pay Extra for a View? Inferring Willingness to Pay from Subjective Choices

As Large Language Models (LLMs) are increasingly deployed in applications such as travel assistance and purchasing support, they are often required to make subjective choices on behalf of users in settings where no objectively correct answer exists. We study LLM decision-making in a travel-assistant context by presenting models with choice dilemmas and analyzing their responses using multinomial logit models to derive implied willingness to pay (WTP) estimates. These WTP values are subsequently compared to human benchmark values from the economics literature. In addition to a baseline setting, we examine how model behavior changes under more realistic conditions, including the provision of information about users' past choices and persona-based prompting. Our results show that while meaningful WTP values can be derived for larger LLMs, they also display systematic deviations at the attribute level. Additionally, they tend to overestimate human WTP overall, particularly when expensive options or business-oriented personas are introduced. Conditioning models on prior preferences for cheaper options yields valuations that are closer to human benchmarks. Overall, our findings highlight both the potential and the limitations of using LLMs for subjective decision support and underscore the importance of careful model selection, prompt design, and user representation when deploying such systems in practice.

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

Differential Privacy of Gaussian Process Posterior Sampling

arXiv:2606.17995v1 Announce Type: cross Abstract: We study the privacy of releasing posterior sample paths from a Gaussian process (GP) when the entire training set including covariates and responses is private. Unlike standard differential-privacy (DP) mechanisms that add external noise, posterior sampling is random by construction. We show that this intrinsic randomness yields DP guarantees by deriving explicit Rényi-DP bounds for GP posterior sample-path release. The bounds separate posterior-mean leakage from data-dependent posterior-covariance leakage showing that meaningful privacy depends sharply on effective ridge regularisation. We apply membership-inference attacks to show that empirical leakage follows the predicted dependence on regularisation, posterior variance and the number of released posterior sample-paths. Utility experiments on downstream posterior-sampling tasks identify noisy-observation regimes where privacy-compatible regularisation preserves useful decisions with modest utility loss. When stronger privacy is needed, the intrinsic guarantee can be sharpened by adding calibrated GP noise, providing an explicit additional privacy knob.

12.
arXiv (math.PR) 2026-06-15

Boltzmann-Like Occupation of Nonequilibrium Steady States on Dense Networks

arXiv:2606.14542v1 Announce Type: cross Abstract: A central problem in statistical physics is to extend the Boltzmann distribution to nonequilibrium steady states (NESS). We prove that NESS on large dense networks have Boltzmann-like occupation despite extensive entropy production. We further show that the active-matter heuristic of "low rattling" is asymptotically exact. Intuitively, these NESS spend a greater fraction of their time in states they leave more slowly. This explanation extends to the broader class of "equiaccessible" steady states, which play a role in our analysis akin to that of equilibrium in linear response.

13.
arXiv (CS.CL) 2026-06-19

JAMER: Project-Level Code Framework Dataset and Benchmark on Professional Game Engines

Current AI-driven game development has made substantial progress in asset generation, gameplay design, and web-based game coding, yet project-level code engineering on professional game engines remains largely unexplored due to the absence of large-scale datasets and deterministic evaluation methods. We present JamSet and JamBench, the first project-level game code framework dataset and benchmark built on a professional game engine. Our key insight is that Game Jam competitions, community events where developers build complete games under tight time constraints, yield thousands of open-source projects suitable for this purpose. Building on the Godot engine's text-based format and headless execution mode, we design a deterministic verification pipeline from file integrity to runtime behavior collection, distilling 8,133 verified projects from over 240,000 repositories. Of these, 300 manually verified projects form JamBench; the rest constitute JamSet. JamBench defines theme-driven generation and code completion tasks, evaluated through a pipeline combining compilation pass rates, Structural Completeness Score (SCS), and Behavioral Alignment Score (BAS). Evaluation of 9 frontier models reveals a capability cliff as project scale increases, with runtime pass rates dropping from 80.4% on small projects to 5.7% on large ones (Task2a). Code Agents improve compilation rates yet yield no gains in runtime behavioral quality, indicating that the bottleneck lies in architectural design rather than syntactic correctness. Experiments validate JamSet as effective training data. All data and code are publicly available.

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

VISTA: Scale-Aware Visual Navigation via Action History Conditioning

arXiv:2606.17294v1 Announce Type: cross Abstract: Vision Navigation Foundation Models (VNMs) promise end-to-end learned navigation policies capable of zero-shot deployment across diverse embodiments and environments. To maintain generality, many vision-based navigation models predict normalized actions. However, this normalization introduces a critical deployment vulnerability: applying different scaling factors to the same normalized trajectory alters its physical geometry, which degrades navigation performance and increases collision risks. We address this vulnerability by conditioning the model on normalized action histories alongside image observations, providing explicit context on the relationship between the model's predictions and the robot's actual physical displacement. Furthermore, current VNMs often struggle in visually repetitive environments that lack distinct features. To resolve this issue, we integrate a DINOv3 encoder, whose richer representations enable our model to capture both spatial and geometric dimensions between observations. VISTA generalizes robustly to out-of-distribution environments, achieving 100% goal prediction accuracy in zero-shot, real-world deployment in Outdoor, Forest and Office settings, and an average of 95% checkpoints crossed, demonstrating consistent path following in unseen environments.

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

Learning What to Say to Your VLA: Mostly Harmless Vision Language Action Model Steering

arXiv:2606.12299v1 Announce Type: cross Abstract: Vision-Language-Action (VLA) models provide a natural language interface to robot control, but the mapping from language to behavior is often brittle and unintuitive: semantically similar instructions can induce drastically different behaviors, while some capabilities may not be elicitable through prompting alone. As a result, both human instructions and zero-shot language models can fail to reliably steer VLAs toward successful task execution. In this work, we propose a framework that interactively searches for language sequences that improve closed-loop VLA task performance, distills these sequences into a test-time language feedback policy (LFP), and learns an improvement head that predicts when language steering will improve performance. We conformalize this improvement head to prevent harmful steering interventions, where the LFP decreases task performance relative to the original instruction on out-of-distribution scenarios. Crucially, our approach operates on arbitrary frozen pre-trained VLAs, requiring neither access to the original training distribution nor fine-tuning of the underlying model. On seen environments, our conformalized LFP improves base VLA performance by 24.7% in simulation and 65.0% in hardware. On visual and semantic perturbations, our conformalized LFP has strong harmlessness guarantees, and produces recovery behaviors not observed with open-loop prompting.

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

Beyond Uniform Tokens: Adaptive Compression for Time Series Language Models

Large language models (LLMs) have enabled time series (TS) analysis by jointly modeling numerical observations and textual context through a shared token interface. However, TS tokens and prompt tokens exhibit fundamentally different information structures, making uniform token processing inefficient. In this paper, we study token efficiency in TS language modeling from an asymmetric-token perspective. We show that TS tokens have highly uneven spectral contributions, where many tokens share redundant frequency patterns while a small subset preserves critical temporal evidence. We also observe that prompt-token influence attenuates with model depth, suggesting that full prompt retention across all layers is unnecessary. Based on these findings, we develop an adaptive token budgeting framework that compresses TS tokens via frequency-domain structure and progressively reduces prompt tokens across layers. Experiments across forecasting, classification, imputation, and anomaly detection demonstrate up to 7.68$\times$ inference acceleration and performance gains in 78\% of evaluated settings, showing the effectiveness of asymmetric token compression for scalable TS foundation models.

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

Not all Jensen-Shannon Divergence Estimators are Equal

arXiv:2606.16411v1 Announce Type: new Abstract: The Jensen-Shannon divergence is widely reported as a scalar measure of fidelity for synthetic tabular data. Yet, in practice, it is estimated from finite samples using protocols that are often underspecified. This creates a measurement problem. Although the population divergence is well defined, the empirical value depends on the estimator family, sampling protocol, calibration, dimensionality, and class balance. We show that different protocols can yield non-comparable values: marginal-based estimators ignore dependencies in the joint distribution and can severely underestimate divergence, while classifier-based estimators capture joint structure but exhibit strong estimator dependence. We systematically study this behavior across controlled settings with reference divergences and real-world synthetic tabular benchmarks. Our analysis reveals dependence blindness in marginal estimators, prior-shift bias under class imbalance, and estimator sensitivity in high dimensions. To address prior shift, we derive a closed-form posterior correction for classifier-based Jensen-Shannon estimation. Our results show that empirical Jensen-Shannon divergence values are inherently protocol-dependent, making explicit specification of the estimation procedure necessary for meaningful comparison. We provide practical guidelines and an open-source tool for estimator-aware Jensen-Shannon evaluation.

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

Beyond Reward Engineering: A Data Recipe for Long-Context Reinforcement Learning

Long-context reasoning is an essential capability for large language models, particularly when they are deployed as autonomous agents that must reason over lengthy trajectories. Reinforcement learning (RL) has recently emerged as a dominant paradigm for improving this ability, yet existing work largely focuses on reward engineering while diverse training data remains scarce. We revisit this problem from a data-centric perspective and show that a simple yet effective data recipe alone, paired with a minimal outcome-based GRPO setup, suffices to substantially improve long-context reasoning. Our recipe targets three complementary task families – retrieval, multi-evidence synthesis, and reasoning – for which we construct and curate eight datasets totaling ~14K examples. Experiments on three models (Qwen3-4B/8B/30B-A3B) yield average gains of +7.2/+3.2/+6.4 points across seven long-context benchmarks, surpassing prior RL training sets. We further demonstrate that these gains transfer to agentic tasks, where continuing RL training on an agent-tuned model with our data recipe improves GAIA by +4.8 and BrowseComp by +7.0 points. We will release our datasets to facilitate future research.

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

Comparing Linear Probes with Mahalanobis Cosine Similarity

arXiv:2606.19603v1 Announce Type: new Abstract: Linear probes are widely used in interpretability research and often compared by cosine similarity. The Mahalanobis cosine similarity (MCS) between two directions, which reweights the inner product by test data covariance, is a natural task-aware refinement. Ying et al. (2026) report that a probe's MCS to a reference probe trained on the out-of-distribution (OOD) data near-perfectly linearly predicts the probe's OOD AUROC (R^2 = 0.98). Here, we extend this empirical finding across models, layers, and concept domains, and prove this general phenomenon in closed form: For balanced classes whose projections are Gaussian, OOD AUROC and MCS to the reference probe are linear because both are sigmoid-shaped functions of the probe's signal-to-noise ratio (SNR) on the test data. The theory also predicts when this linearity fails, which we verify empirically. MCS offers a theoretically grounded and empirically effective alternative to Euclidean cosine similarity for comparing linear probes.

20.
arXiv (CS.LG) 2026-06-16

In-Context Learning Is Provably Bayesian Inference: A Generalization Theory for Meta-Learning

arXiv:2510.10981v3 Announce Type: replace-cross Abstract: This paper develops a finite-sample statistical theory for in-context learning (ICL), analyzed within a meta-learning framework that accommodates mixtures of diverse task types. We introduce a principled risk decomposition that separates the total ICL risk into two orthogonal components: Bayes Gap and Posterior Variance. The Bayes Gap quantifies how well the trained model approximates the Bayes-optimal in-context predictor. For a uniform-attention Transformer, we derive a non-asymptotic upper bound on this gap, which explicitly clarifies the dependence on the number of pretraining prompts and their context length. The Posterior Variance is a model-independent risk representing the intrinsic task uncertainty. Our key finding is that this term is determined solely by the difficulty of the true underlying task, while the uncertainty arising from the task mixture vanishes exponentially fast with only a few in-context examples. Together, these results provide a unified view of ICL: the Transformer selects the optimal meta-algorithm during pretraining and rapidly converges to the optimal algorithm for the true task at test time.

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

The Third Challenge on Image Denoising at NTIRE 2026: Methods and Results

This paper reports on the NTIRE 2026 Challenge on Image Denoising, specifically focusing on the high-noise regime ($\sigma = 50$). The competition investigates advanced neural architectures designed to restore high-fidelity details from images corrupted by additive white Gaussian noise (AWGN). Unlike constrained benchmarks, this track emphasizes peak quantitative performance, measured by Peak Signal-to-Noise Ratio (PSNR), without limitations on parameter count or computational overhead. By synthesizing contributions from 20 finalist teams out of 116 registrants, this report benchmarks the latest technical innovations and provides a comprehensive snapshot of the current state-of-the-art in unconstrained image restoration.

22.
arXiv (quant-ph) 2026-06-15

Quantum Simulation of Spin-Dependent Electron Transfer in a Synthetic Chiral Lattice with a Trapped Ion

arXiv:2606.13930v1 Announce Type: new Abstract: Electron transfer through chiral structures can exhibit spin asymmetry, known as the chiral-induced spin selectivity effect, whose microscopic origin remains an open question. While path-interference within the chiral moiety has been proposed as a key mechanism, its experimental validation requires precise and versatile tunability of system parameters. Here we implement a programmable quantum simulation of spin-dependent electron transfer in a donor–chiral-bridge–acceptor model using a trapped ion. The bridge is encoded in internal states of the ion with tunable nearest- and next-nearest-neighbor couplings, while donor and acceptor states are coupled via a spectator bosonic motional mode. We observe spin-dependent interference within the bridge, and further reveal spin-dependence in donor-to-acceptor transfer dynamics, controlled by amplitude and phase of the coupling parameter. Our results identify interference among spin-dependent pathways as a microscopic origin of spin-dependent transfer, and open a route toward quantum simulations of complex chiral lattices with multi-level and bosonic degrees of freedom.

23.
arXiv (CS.CV) 2026-06-17

GSPan: A Continuous Gaussian Primitive Representation for Arbitrary-Scale Pansharpening

Pansharpening aims to generate high-resolution multispectral (HRMS) images by fusing low-resolution multispectral (LRMS) and panchromatic (PAN) observations. Most existing deep learning methods treat pansharpening as fixed-grid prediction, which limits scale adaptation. To address this, we propose GSPan, a framework that introduces 2D Gaussian Splatting (GS) into pansharpening. Instead of directly predicting pixels, GSPan represents band-wise residual details as continuous and learnable 2D Gaussian primitives. We design a Dual-Stream Hierarchical Interaction (DSHI) architecture with a Spatial-Spectral Interactive Attention (SSIA) module to estimate these primitives from complementary PAN and MS observations. The predicted primitives are rendered as a residual detail field and injected into the upsampled MS image. This continuous representation allows GSPan to render fused images on arbitrary target sampling grids without scale-specific retraining. It further enables a Scale-Decoupled Asymmetric Inference (SDAI) strategy, which estimates primitives at a reduced resolution and renders the fused image at the target resolution for efficient large-scene pansharpening. Experiments on QuickBird, GaoFen-2, WorldView-3, and WorldView-3-4K datasets show that GSPan delivers state-of-the-art fusion performance. Moreover, SDAI markedly accelerates inference, achieving a favorable trade-off between computational efficiency and fusion quality. Our results demonstrate the potential of continuous Gaussian residual representations as a flexible and scale-decoupled alternative to fixed-grid prediction.

24.
bioRxiv (Bioinfo) 2026-06-10

APOSM: Pairwise preference learning improves generative small-molecule design

Small-molecule lead refinement is constrained by the cost of synthesizing and assaying candidates, making the surrogate models that prioritize compounds for experimental testing central to the design process. The reliability of such surrogates is limited by the noise and sparsity of screening measurements. We show that training the surrogate on pairwise comparisons between candidate molecules, rather than on absolute predicted scores, yields a substantially more reliable signal for active candidate selection in this regime. We develop APOSM, an active-learning algorithm that combines a fragment-based generator, a pairwise message-passing graph neural network surrogate, and probabilistic ranking inside a batched acquisition loop. On the Practical Molecular Optimization benchmark and a GPCR ligand rediscovery task, APOSM improves target attainment and sampling efficiency over unguided fragment-based optimization, the Graph-GA genetic algorithm, and a pointwise-regression ablation, with the largest gains on tasks where absolute scores are hardest to calibrate.

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

Learning and Generating Mixed States Prepared by Shallow Channel Circuits

arXiv:2604.01197v4 Announce Type: replace-cross Abstract: Learning quantum states from measurement data is a central problem in quantum information and computational complexity. In this work, we study the problem of learning to generate mixed states on a finite-dimensional lattice. Motivated by recent developments in mixed state phases of matter, we focus on arbitrary states in the trivial phase. A state belongs to the trivial phase if there exists a shallow preparation channel circuit under which local reversibility is preserved throughout the preparation. We prove that any mixed state in this class can be efficiently learned from measurement access alone. Specifically, given copies of an unknown trivial phase mixed state, our algorithm outputs a shallow local channel circuit that approximately generates this state in trace distance. The sample complexity and runtime are polynomial (or quasi-polynomial) in the number of qubits, assuming constant (or polylogarithmic) circuit depth and gate locality. Importantly, the learner is not given the original preparation circuit and relies only on its existence. Our results provide a structural foundation for quantum generative models based on shallow channel circuits. In the classical limit, our framework also inspires an efficient algorithm for classical diffusion models using only a polynomial overhead of training and generation.