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

On Randomized Algorithms in Online Strategic Classification

arXiv:2602.06257v2 Announce Type: replace Abstract: Online strategic classification studies settings in which agents strategically modify their features to obtain favorable predictions. For example, given a classifier that determines loan approval based on credit scores, applicants may open or close credit cards and bank accounts to obtain a positive prediction. The learning goal is to achieve low mistake or regret bounds despite such behavior. While randomized algorithms have the potential to offer advantages to the learner in strategic settings, they have been largely underexplored. In the realizable setting, no lower bound is known for randomized algorithms, and existing lower bound constructions for deterministic learners can be circumvented by randomization. In the agnostic setting, the best known regret upper bound is $O(T^{3/4}\log^{1/4}T|\mathcal H|)$, which is far from the standard online learning rate of $O(\sqrt{T\log|\mathcal H|})$. In this work, we provide refined bounds for online strategic classification in both settings; our bounds depend on the Littlestone dimension $\mathrm{Ldim}(\mathcal H)$ of the hypothesis class $\mathcal H$ and the maximum degree $\Delta$ of the manipulation graph. In the realizable setting, we extend, for $T > \mathrm{Ldim}(\mathcal H) \Delta^2$, the existing lower bound $\Omega(\mathrm{Ldim}(\mathcal H) \Delta)$ for deterministic learners to all learners. This yields the first lower bound that applies to randomized learners. We then provide the first randomized learner that improves the known (deterministic) upper bound of $O(\mathrm{Ldim}(\mathcal H) \cdot \Delta \log \Delta)$. In the agnostic setting, we give an improper randomized learner that improves the regret upper bound to $O(\sqrt{T\log|\mathcal H|})$, matching the standard online learning rate. We also show a larger lower bound for all proper learning rules, demonstrating that improperness is necessary to achieve the optimal rate.

02.
arXiv (CS.CL) 2026-06-18

Simulating Hate Speech Cascades with Multi-LLM Agents: Empirical Grounding, Modeling Fidelity, and Intervention Strategies

作者:

Faithful modeling of hateful content propagation on online platforms remains an open problem for moderation research. Classical cascade models that do not explicitly represent the profile, community, and content factors associated with hateful-content propagation may yield moderation strategies that behave less effectively when deployed in real-world scenarios. Multi-agent large language model (LLM) systems can, in principle, make each reshare decision depend on the user's profile, the surrounding community, and the post's content, but it remains unclear whether this added flexibility actually reproduces real hateful cascades more faithfully than classical baselines. We study three hateful Bluesky cascades and a size-matched benign control. In the empirical Bluesky data, we found that: 97.4–99.7\% of reposters take a hostile stance; toxicity-engagement homophily is higher on the diffusion tree than on the follower graph for hateful cascades; topology is star-like for the hateful cascades (most reposts come directly from the root) versus tree-like for the benign cascade (reposts propagate through multi-hop chains). In simulation, a multi-LLM-agent simulator reproduces the stance monoculture and the toxicity-delta direction. A structured ablation identifies agent heterogeneity as the leading fidelity factor, and amplifier targeting on dense networks yields 7.5–12.9\% reduction at 5.7\% benign collateral.

03.
arXiv (CS.LG) 2026-06-11

TacCoRL: Integrating Tactile Feedback into VLA via Simulation

arXiv:2606.11743v1 Announce Type: cross Abstract: Vision-language-action (VLA) models provide strong visual, language, and action priors for robot manipulation, but visual observations alone often miss the local contact state required for contact-rich tasks. We present TacCoRL, a scalable framework that injects Tactile feedback into VLA policies and improves them through sim-real Co-training and simulation-based reinforcement learning (RL), without requiring large-scale tactile pretraining or extensive real-world contact exploration. The key idea is not only adding touch as an input, but learning how contact readings should modulate action responses in near-failure states that are rare in demonstrations and risky to collect on hardware. We use a real-aligned simulator as a closed-loop training environment for contact interaction. Mixed simulated and real trajectories first warm-start tactile-conditioned actions in the pretrained policy. Reinforcement learning with verifiable task rewards then optimizes the policy using simulated contact rollouts. It reinforces tactile-conditioned actions that lead to task completion, while a supervised objective on real trajectories keeps the refined policy anchored to deployment visual, tactile, and action distributions. The resulting policy transfers directly to the real robot without privileged simulation state or online real-world RL. Across four bimanual contact-rich tasks, the final visuo-tactile policy achieves an average success rate of 72.5%, compared to baseline of 50.0%. Result videos and more details are available at https://tac-corl.github.io/

04.
arXiv (CS.LG) 2026-06-17

Robust Local Polynomial Regression with Similarity Kernels

arXiv:2501.10729v3 Announce Type: replace-cross Abstract: Local Polynomial Regression (LPR) is a widely used nonparametric method for modeling complex relationships due to its flexibility and simplicity. It estimates a regression function by fitting low-degree polynomials to localized subsets of the data, weighted by proximity. However, traditional LPR is sensitive to outliers and high-leverage points, which can significantly affect estimation accuracy. This paper revisits the kernel function used to compute regression weights and proposes a novel framework that incorporates both predictor and response variables in the weighting mechanism. The focus of this work is a conditional density kernel that robustly estimates weights by mitigating the influence of outliers through localized density estimation. The proposed method is implemented in Python and is publicly available at https://github.com/yaniv-shulman/rsklpr. The population analysis quantifies the bias induced by density-based robust weighting, and the reported experiments show lower empirical bias than iterative robust LOWESS while remaining competitive with standard LOWESS. This advancement provides a promising extension to traditional LPR, opening new possibilities for robust regression applications.

05.
arXiv (CS.LG) 2026-06-15

Federated Learning for Feature Generalization with Convex Constraints

arXiv:2606.14416v1 Announce Type: new Abstract: Federated learning (FL) often struggles with generalization due to heterogeneous client data. Local models are prone to overfitting their local data distributions, and even transferable features can be distorted during aggregation. To address these challenges, we propose FedCONST, an approach that adaptively modulates update magnitudes based on the parameter strength of the global model. This prevents over-emphasizing well-learned parameters while reinforcing underdeveloped ones. Specifically, FedCONST employs linear convex constraints to ensure training stability and preserve locally learned generalization capabilities during aggregation. A Gradient Signal to Noise Ratio (GSNR) analysis further validates the effectiveness of FedCONST in enhancing feature transferability and robustness. As a result, FedCONST effectively aligns local and global objectives, mitigating overfitting and promoting stronger generalization across diverse FL environments, achieving state-of-the-art performance.

06.
PLOS Medicine 2026-05-13

On the evolution of the company we keep: Implications for infectious disease modeling

by Joël Mossong Whom we meet shapes how infections spread. Where earlier focus of mathematical epidemiology was on incorporating age, more recent work has begun to reveal the importance of socioeconomic aspects for understanding and managing future epidemics. In this Perspective, Joël Mossong discusses the importance of understanding social contacts and how they have evolved for infectious disease modeling, and the need to factor in additional considerations such as ethic and socioeconomic backgrounds.

07.
arXiv (CS.CV) 2026-06-19

Reliability-Aware Prototype Calibration for Frozen Pose-Flow Video Anomaly Detection

Pose-flow video anomaly detectors are attractive for one-class surveillance because they provide likelihood-based rankings for tracked skeleton windows. However, a single likelihood score may hide multimodal normal behavior and be sensitive to pose-observation noise. We study a frozen-detector setting in which the pose-flow backbone, cached skeleton tracks, and evaluation pipeline are fixed. Reliability-Aware Prototype Calibration (RPC) is a post-hoc score calibration method for this setting. It adds a standardized nearest-prototype deviation in the frozen latent space to the standardized flow score, and uses keypoint confidence only to gate this added geometric evidence. Thus, RPC preserves the original density signal while correcting the ranking with empirical normal-mode structure under pose reliability. Across two frozen pose-flow backbones and four datasets, RPC improves frame-level AUROC in all eight backbone-dataset pairs, with gains ranging from 0.34 to 4.49 percentage points and averaging 2.03 points. Ablation and reliability analyses show that prototype deviation is the main corrective signal, while reliability gating is most useful when pose observations are less trustworthy. These results suggest that lightweight post-hoc calibration can strengthen cached pose-flow systems when retraining or reproducing the full pose pipeline is impractical.

08.
arXiv (CS.CV) 2026-06-16

A Comprehensive Survey of Knowledge-Based Vision Question Answering Systems: The Lifecycle of Knowledge in Visual Reasoning Task

Knowledge-based Vision Question Answering (KB-VQA) extends general Vision Question Answering (VQA) by not only requiring the understanding of visual and textual inputs but also extensive range of knowledge, enabling significant advancements across various real-world applications. KB-VQA introduces unique challenges, including the alignment of heterogeneous information from diverse modalities and sources, the retrieval of relevant knowledge from noisy or large-scale repositories, and the execution of complex reasoning to infer answers from the combined context. With the advancement of Large Language Models (LLMs), KB-VQA systems have also undergone a notable transformation, where LLMs serve as powerful knowledge repositories, retrieval-augmented generators and strong reasoners. Despite substantial progress, no comprehensive survey currently exists that systematically organizes and reviews the existing KB-VQA methods. This survey aims to fill this gap by establishing a structured taxonomy of KB-VQA approaches, and categorizing the systems into main stages: knowledge representation, knowledge retrieval, and knowledge reasoning. By exploring various knowledge integration techniques and identifying persistent challenges, this work also outlines promising future research directions, providing a foundation for advancing KB-VQA models and their applications.

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

Adaptive Inference-Time Scaling via Early-Step Latent Verification for Image Editing

Instruction-based image editing has made notable progress with recent advances in generative models. However, the quality of the edited result is still influenced by the randomly sampled initial noise, particularly in complex editing scenarios. An unsuitable initial noise may lead to unsatisfactory editing results. Recent inference-time scaling methods address this issue by sampling multiple initial noises and selecting better candidates. Nevertheless, most of them follow a decode-then-verify scheme which introduces an efficiency-accuracy trade-off. When decoding is performed after limited inference steps, the decoded images often remain too noisy for reliable assessment, whereas sufficiently denoised images require much higher computational cost. To address this issue, we propose VeriLatent, a plug-and-play adaptive inference-time scaling framework with early-step latent verification for image editing. Specifically, we propose a novel verifier that scores each initial noise through a latent-space editing activation map at an early stage. It identifies promising candidates by assessing whether they can induce an effective edit in the correct region. This enables efficient early pruning without decoding latents into images. Building on this, we further develop an adaptive search strategy for inference-time scaling. It allocates inference budgets according to editing difficulty, thereby reducing the number of function evaluations (NFE). Extensive experiments on multiple benchmarks and different base models demonstrate that VeriLatent consistently improves both editing performance and inference-time scaling efficiency.

10.
arXiv (CS.CV) 2026-06-18

A Multi-Domain Benchmark for Detecting AI-Generated Text-Rich Images from GPT-Image-2

Text-rich images often contain privacy-sensitive, transactional, or decision-relevant information. As recent multimodal image generation models become increasingly capable of synthesizing realistic textual content and structured visual designs, detecting AI-generated text-rich images has become an important challenge for digital trust and content authenticity. Existing benchmarks, however, largely focus on object-centric images and provide limited coverage of scenarios where textual semantics and layout organization are central. In this paper, we introduce a multi-domain benchmark for detecting text-rich images generated by OpenAI's GPT Image 2. The benchmark contains 8,602 images across six representative categories: commercial posters, infographics, academic posters, receipts, tables, and UI screenshots. Using this benchmark, we evaluate five representative AI-generated image detectors in a zero-shot setting and analyze their overall, category-wise, and post-processing robustness. Our results show that detector performance is highly domain-dependent: methods that perform well in some categories often fail on others, and even the strongest conventional detector exhibits severe sensitivity to JPEG compression. We further conduct an exploratory evaluation with a multimodal vision-language model, revealing both its promise and its limitations on structured formats. These findings highlight the need for text- and layout-aware detection methods for modern AI-generated images. Our dataset is released at XXX.

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

SkillJuror: Measuring How Agent Skill Organization Changes Runtime Behavior

arXiv:2606.11543v1 Announce Type: new Abstract: Agent Skills augment large language model (LLM) agents with procedural knowledge at inference time, but current benchmarks rarely distinguish what a Skill says from how it is organized. We study this distinction through Progressive Disclosure, where a concise root file points agents to supporting resources on demand, and compare it with a normalized flat baseline. We present SkillJuror, a framework for evaluating Skill writing paradigms through semantically controlled variants, matched multi-trial evaluations, and trajectory evidence while holding task knowledge fixed. In an 82-task SkillsBench study, Progressive Disclosure changes runtime behavior before aggregate outcomes: distinct Skill resources touched per trajectory rise from 1.18 to 3.85, and effective uptake events rise from 1.33 to 3.92. It also yields 17 additional verifier-passing trials out of 410 matched trials (+4.1%) over the normalized flat baseline. The benefit is task-dependent. Progressive Disclosure helps when supporting resources guide implementation, checking, or repair, but is weaker when success hinges on exact output conventions, numerical thresholds, or long artifact-generation pipelines. These results show that Skill organization is not mere presentation: it can change how agents search and apply procedural knowledge, while outcome gains depend on whether the exposed resources are actionable for the task. Code is available at https://github.com/zhiyuchen-ai/skill-juror.

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

Nightjar: Dynamic Adaptive Speculative Decoding for Large Language Models Serving

arXiv:2512.22420v5 Announce Type: replace-cross Abstract: Speculative decoding (SD) accelerates LLM inference by verifying draft tokens in parallel. However, this method presents a critical trade-off: it improves throughput in low-load, memory-bound systems but degrades performance in high-load, compute-bound environments due to verification overhead. Existing speculative decoding methods use fixed lengths and cannot adapt to workload changes or decide when to stop speculation. The cost of restarting speculative inference also remains unquantified. Under high load, the benefit of speculation diminishes, while retaining the draft model reduces KV cache capacity, limiting batch size and degrading throughput. To overcome this, we propose Nightjar, a resource-aware adaptive speculative framework. It first adjusts to the request load by dynamically selecting the optimal speculative length for different batch sizes. Crucially, Nightjar proactively disables speculative decoding when the MAB planner determines that speculation is no longer beneficial, and during the disabled phase, offloads the draft model to the CPU only under GPU memory pressure. This reclaims memory for the KV cache, thereby facilitating larger batch sizes and maximizing overall system throughput. Experiments show that Nightjar achieves up to 14.76% higher throughput than standard speculative decoding and up to 20.18% lower latency in the main benchmark suite under dynamic request arrival rates for real-time LLM serving scenarios.

13.
arXiv (CS.LG) 2026-06-12

Where Computation Lives Inside TabPFN: Causal Localisation of Attention Head Function

arXiv:2606.12917v1 Announce Type: new Abstract: We present the first causal mechanistic analysis of a tabular foundation model, investigating how TabPFN 2.5's feature wise attention heads distribute computation across layers. Using activation patching, ablation, and attention entropy across two synthetic regression datasets, we find clear temporal specialisation: one head's causal necessity dominates that of the others by 2 to 5 times at peak layer, with its dominant layer shifting across tasks of different complexity, while the remaining heads exhibit symmetric late layer profiles. Attention entropy and patching provide convergent evidence for the computationally active layers of the dominant head. We additionally investigate inference time steerability via contrastive activation steering, which fails to transfer across samples. We attribute this result to TabPFN's in context learning mechanism, which encodes task structure through context dependent attention rather than the stable parametric directions that make steering tractable in language models.

14.
Nature (Science) 2026-06-22

Cancer cells adopt unprecedented strategies to produce a molecule that protects them from iron-dependent death

The finding that spermine molecules in cells bind to iron to prevent it unleashing ferroptosis, a type of cell death, opens up strategies for treating tissue damage and cancer. The finding that spermine molecules in cells bind to iron to prevent it unleashing ferroptosis, a type of cell death, opens up strategies for treating tissue damage and cancer.

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

Probabilistic Salary Prediction with Graph Attention Networks and a Mixture Density Network

arXiv:2606.11663v1 Announce Type: cross Abstract: Accurate salary prediction is critical for bridging the information gap between employers and job seekers in modern labor markets. Existing approaches predominantly yield a single point estimate and treat job attributes such as location, occupation, and industry as independent categorical features, ignoring both the inherent uncertainty and multi-modality of real-world compensation data and the rich hierarchical and semantic-similarity relationships that govern pay norms. In this paper we propose GAT-MDN, a unified framework that addresses both limitations simultaneously. For each of the three attribute domains we construct a domain-specific graph whose edges encode (i) hierarchical parent-child containment and (ii) weighted similarity links derived from a pre-trained Sentence-Transformer. Parallel Graph Attention Networks (GATs) with edge-feature-aware attention learn rich, context-sensitive node representations from these multi-relational graphs. A priority-based hierarchical selection module then assembles a composite feature vector that gracefully handles missing or coarse attributes, and a Mixture Density Network (MDN) head maps this vector to the parameters of a Gaussian Mixture Model (GMM), yielding a full conditional salary distribution. Extensive experiments on a real-world Dutch job-posting dataset of over 1 million records demonstrate that GAT-MDN significantly outperforms a non-graph MLP-MDN baseline in both Negative Log-Likelihood (NLL) and Mean Squared Error (MSE).

16.
arXiv (CS.LG) 2026-06-11

Conformal Bayes under Label Shift: Post-Hoc Calibration vs. In-Training Adaptation

arXiv:2606.11865v1 Announce Type: cross Abstract: Conformal Bayes combines Bayesian posterior predictives with conformal calibration to produce prediction sets that are both statistically valid and geometrically efficient. We study conformal Bayes under label shift from a unified perspective, identifying two complementary approaches that restore nominal target-domain coverage through importance-weighted conformal calibration but operate through independent mechanisms. Post-hoc calibration tilts the posterior predictive toward the target domain and corrects the conformal threshold via an importance-weighted quantile, leaving the parameter posterior unchanged. In-training adaptation tilts the parameter posterior itself to the target domain, producing a corrected predictive whose highest predictive density region serves as the highest predictive density (HPD) based prediction set under the fitted target predictive; efficiency is model-dependent and does not imply finite-sample conditional optimality. Two controlled experiments show that in an unbiased training regime both strategies achieve valid coverage equally, while in a lead-optimization regime in-training adaptation acts as a debiasing operator, reducing interval width at unchanged coverage.

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

Robust Instruction Compliance in Cooperative Multi-Agent Reinforcement Learning

arXiv:2605.12655v3 Announce Type: replace Abstract: Multi-agent reinforcement learning (MARL) in real-world use cases may need to adapt to external natural language instructions that interrupt ongoing behavior and conflict with long-horizon objectives. However, conditioning rewards on instructions introduces a fundamental failure mode as Bellman updates couple value estimates across instruction contexts, leading to inconsistent values when instructions interrupt macro-actions. We propose Macro-Action Value Correction for Instruction Compliance (MAVIC), which corrects Bellman backups at instruction boundaries by correcting the incoming instruction objective and restoring the continuation value under the current objective. Unlike reward shaping, MAVIC modifies the bootstrapping target itself, enabling consistent value estimation under stochastic instruction switching within a unified policy. We provide theoretical analysis and an actor-critic implementation, and show that MAVIC achieves high instruction compliance while preserving base task performance in increasingly complex cooperative multi-agent environments.

18.
arXiv (CS.AI) 2026-06-17

TRACE: Learning to Compute on Circuit Graphs

arXiv:2509.21886v3 Announce Type: replace Abstract: Learning to compute, the ability to model the functional behavior of a circuit graph, is a fundamental challenge for graph representation learning. Yet, the dominant paradigm is architecturally mismatched for this task. This flawed assumption, central to mainstream message passing neural networks (MPNNs) and their conventional Transformer-based counterparts, prevents models from capturing the position-aware, hierarchical nature of computation. To resolve this, we introduce TRACE, a new paradigm built on an architecturally sound backbone and a principled learning objective. First, TRACE employs a Hierarchical Transformer that mirrors the step-by-step flow of computation, providing a faithful architectural backbone that replaces the flawed permutation-invariant aggregation. Second, we introduce function shift learning, a novel objective that decouples the learning problem. Instead of predicting the complex global function directly, our model is trained to predict only the function shift, the discrepancy between the true global function and a simple local approximation that assumes input independence. We validate this paradigm on various circuits modalities, including Register Transfer Level graphs, And-Inverter Graphs and post-mapping netlists. Across a comprehensive suite of benchmarks, TRACE substantially outperforms all prior architectures. These results demonstrate that our architecturally-aligned backbone and decoupled learning objective form a more robust paradigm for the fundamental challenge of learning the functional behavior of a circuit graph.

19.
arXiv (CS.LG) 2026-06-17

Physics-Constrained Neural Networks for Improved Short-Term Weather Forecasting: A Case Study over the South Pacific

arXiv:2606.17659v1 Announce Type: new Abstract: This study introduces enhancements to physics-constrained neural networks (PCNNs) that improve the accuracy and stability of hybrid short-term weather forecasting models. Building on the WeatherGFT architecture, three innovations are proposed. First, an upgraded numerical solver, combining a fifth-order weighted essentially non-oscillatory scheme (WENO-5), a beta-plane approximation, and subgrid-scale viscosity, permits a fourfold increase in the integration time step to 1200 s while reducing the daily mean squared error by up to 26%. Second, a unified autoregressive hybrid block replaces the original chain of 24 specialised modules, eliminating overfitting to specific lead times. Third, the physical core is integrated with two state-of-the-art neural backbones, resulting in PI-PredFormer and PI-IAM4VP. Evaluation on the WeatherBench South Pacific subset from 2000 to 2004 shows that these hybrids reduce root mean squared error at 1-12 h lead times by 8-22% compared to purely neural counterparts, while better preserving physical consistency. These results demonstrate that incremental refinement of hybrid components offers a practical route toward more accurate and efficient short-range weather forecasting.

20.
bioRxiv (Bioinfo) 2026-06-15

oxo-flow: compiled, memory-safe bioinformatics workflow orchestration

作者:

Bioinformatics analyses depend on workflow engines to coordinate dozens of computational tools across complex dependency chains. The most widely adopted engines-Snakemake, Nextflow, the Common Workflow Language (CWL), and the Workflow Description Language (WDL)-run on interpreted or just-in-time (JIT) compiled language runtimes, incurring hundreds of milliseconds of startup latency and providing no compile-time safety guarantees from the host language. We developed oxo-flow, a workflow engine written in Rust that compiles to a single native binary. On an Apple M5 processor, oxo-flow parses, validates, and dry-runs a production-scale workflow in roughly 22 milliseconds-before Snakemake or Nextflow have finished loading their runtime environments. Peak memory usage is 16 megabytes, representing six- to seven-fold reductions relative to Snakemake and Nextflow. Dry-run latency is essentially independent of workflow size: a hundred-fold increase in rule count adds approximately 0.4 milliseconds. oxo-flow integrates 31 command-line tools, a REST interface with 60 endpoints, an embedded web application, and native cluster submission into a single 10-megabyte binary. It provides per-rule environment isolation across seven backends, checkpoint-based fault tolerance with cryptographic output verification, and a formal installation and operational qualification protocol for regulated laboratory environments. Ten curated workflows and three demonstration pipeline repositories are available. oxo-flow is freely available under Apache License 2.0 at https://github.com/Traitome/oxo-flow.

21.
arXiv (CS.CV) 2026-06-11

Contactless 3D Human Body Measurement Using Depth Cameras for Smart Health Monitoring

Contactless body measurement technologies are becoming increasingly significant for smart health monitoring, digital health applications, and remote patient assessment. Traditional anthropometric measurements typically necessitate physical contact and trained personnel, which may constrain scalability in remote healthcare settings. In this study, we introduce a depth camera-based framework for estimating human body measurements utilizing 3D point cloud data. An Orbbec Astra 2 depth camera was employed to capture RGB images, depth maps, and 3D point clouds of participants. The captured point cloud was processed using Python-based tools, including Open3D, NumPy, and OpenCV, to segment the human body from the background. Key anthropometric measurements, such as height and arm span, were computed. The measurements were obtained through a combination of spatial filtering and landmark selection on the 3D point cloud, followed by the projection of the computed measurements onto the corresponding RGB image using camera intrinsic parameters. In addition to linear measurements, the approximate body volume and visible surface area were estimated using voxel-based occupancy analysis and mesh-based surface reconstruction methods. The experimental results from a single depth capture demonstrated that accurate body measurements and geometric estimates could be obtained from depth camera data without physical contact. This study provides a foundation for future real-time systems that integrate depth sensing with intelligent health monitoring and generative AI models for smart healthcare applications.

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

Spectral Analysis of Molecular Features: When Richer Features Do Not Guarantee Better Generalization

arXiv:2510.14217v2 Announce Type: replace Abstract: The spectral properties of feature embeddings offer critical insights into model generalization and representation quality. While deep learning models are widely used for molecular property prediction, kernel methods remain competitive in low-data regimes, yet their spectral behavior is largely unexplored. We present the first comprehensive spectral analysis of kernel ridge regression across diverse representations-including molecular fingerprints (ECFP), pretrained transformers, graph neural networks, and 3D descriptors-evaluated on QM9 and 3 MoleculeNet benchmarks. Surprisingly, richer spectral features do not consistently yield better generalization performance, contradicting common representation heuristics used in self-supervised learning (SSL). Across 4 spectral metrics, only ECFP-based kernels show a strictly positive correlation with performance. Transformer and global 3D representations exhibit mixed behavior, whereas local 3D representations show consistently negative correlations. Truncation analysis further emphasizes this disparity: for local 3D representations on thermodynamic targets, fewer than 2\% of eigenvalues (and occasionally as few as 0.02\%) are needed to recover 95\% of performance, whereas ECFP and transformer kernels require significantly more. By demonstrating a strong dependence on both task and representation, our results challenge the heuristic that richer spectra inherently improve generalization, providing new guidance for evaluating representations in SSL and in label-limited scientific tasks.

23.
arXiv (CS.LG) 2026-06-16

Conformal Candidate Certification for Offline Model-Based Optimization

arXiv:2606.15217v1 Announce Type: cross Abstract: Offline model-based optimization (MBO) proposes candidates by optimizing a surrogate trained on a fixed historical dataset. Because candidates are deliberately out-of-distribution, surrogate rankings are least reliable exactly where the optimizer is most aggressive, yet existing methods provide no per-candidate statistical certificate that a design meets a target threshold. We propose Conformal Candidate Certification (CCC), a post-hoc wrapper that attaches a calibrated one-sided lower bound to each candidate and advances only those whose bound exceeds the target. We show that entropy-regularized surrogate maximization induces a Gibbs-tilted proposal, so the same surrogate supplies importance weights for weighted conformal prediction without a separate density-ratio estimation step. In a controlled synthetic study, CCC certifies $16.7\%$ of an aggressive proposal pool with empirical coverage 0.990 at nominal 0.90, while standard conformal prediction ignoring the covariate shift collapses to 0.416 coverage.

24.
arXiv (CS.CV) 2026-06-19

VideoSketcher: Sequential Sketch Generation Using Video Model Priors

Sketching is inherently sequential: strokes are drawn progressively to explore and refine ideas. Yet most generative approaches treat sketches as static images, ignoring the temporal process underlying creative exploration. Modeling this sequential structure remains challenging: prior methods either rely on large-scale human-drawn datasets with limited diversity, or use large language models (LLMs) to produce drawing instructions, often at the cost of visual fidelity. We present VideoSketcher, a method for generating high-quality sketching processes by adapting pretrained text-to-video diffusion models to the sparse, continuous nature of sketch formation. Our key insight is that LLMs and video diffusion models offer complementary strengths: LLMs act as semantic planners that decompose concepts into step-by-step instructions, while video diffusion models serve as powerful "renderers" that translate them into temporally coherent sketch sequences. We introduce a two-stage fine-tuning strategy that decouples temporal structure from visual appearance: stroke ordering is learned from synthetic shape compositions, while style is distilled from as few as seven hand-drawn examples. Despite minimal supervision, our method can generate diverse, high-quality sequential sketches that faithfully follow specified drawing orders. Our framework naturally extends to brush style control and autoregressive generation, supporting artistic applications.