In networked multi-agent reinforcement learning (Networked-MARL), decentralized agents must act autonomously under local observability and constrained communication over fixed physical graphs. Existing methods often assume static neighborhoods, limiting adaptability to dynamic or heterogeneous environments. While centralized frameworks can learn dynamic graphs, their reliance on global state access and centralized infrastructure is impractical in real-world decentralized systems. We propose a stochastic graph-based policy for Networked-MARL, where each agent conditions its decision on a sampled subgraph over its local physical neighborhood. Building on this formulation, we introduce BayesG, a decentralized actor-critic framework that learns sparse, context-aware interaction structures via Bayesian variational inference. Each agent operates over an ego-graph and samples a latent communication mask to guide message passing and policy computation. The variational distribution is trained end-to-end alongside the policy using an evidence lower bound (ELBO) objective, enabling agents to jointly learn both interaction topology and decision-making strategies. BayesG outperforms strong MARL baselines on large-scale traffic control tasks with up to 167 agents, demonstrating superior scalability, efficiency, and performance.

Random splitting of datasets in image segmentation often leads to unrepresentative test sets, resulting in biased evaluations and poor model generalization. While stratified sampling has proven effective for addressing label distribution imbalance in classification tasks, extending these ideas to segmentation remains challenging due to the multi-label structure and class imbalance typically present in such data. Building on existing stratification concepts, we introduce Iterative Pixel Stratification (IPS), a straightforward, label-aware sampling method tailored for segmentation tasks. Additionally, we present Wasserstein-Driven Evolutionary Stratification (WDES), a novel genetic algorithm designed to minimize the Wasserstein distance, thereby optimizing the similarity of label distributions across dataset splits. We prove that WDES is globally optimal given enough generations. Using newly proposed statistical heterogeneity metrics, we evaluate both methods against random sampling and find that WDES consistently produces more representative splits. Applying WDES across diverse segmentation tasks, including street scenes, medical imaging, and satellite imagery, leads to lower performance variance and improved model evaluation. Our results also highlight the particular value of WDES in handling small, imbalanced, and low-diversity datasets, where conventional splitting strategies are most prone to bias.

Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space groups. Crucially, these space group symmetries are known to heavily influence materials properties. We propose SGEquiDiff, a crystal generative model which naturally handles space group constraints with space group invariant likelihoods. SGEquiDiff consists of an SE(3)-invariant, telescoping discrete sampler of crystal lattices; permutation-invariant, transformer-based autoregressive sampling of Wyckoff positions, elements, and numbers of symmetrically unique atoms; and space group equivariant diffusion of atomic coordinates. We show that space group equivariant vector fields automatically live in the tangent spaces of the Wyckoff positions. SGEquiDiff achieves state-of-the-art performance on standard benchmark datasets as assessed by quantitative proxy metrics and quantum mechanical calculations.

This work presents an extension to Pareto Front Guided Sampling (PFGS), a Human-in-the-Loop (HitL) Bayesian Optimization (BO) framework in which Gaussian process (GP) surrogate-derived quantities are reformulated as objectives of a multi-objective optimization problem, and the resulting Pareto front is exposed to a domain expert for interactive candidate selection rather than returning a single automated recommendation. The framework is extended in two directions: constrained optimization is addressed by incorporating the posterior probability of satisfying output specification limits as an explicit Pareto objective, computed analytically from the GP posterior distribution; robust optimization is addressed by a Monte Carlo sampling strategy that estimates expected lower-confidence performance over a user-defined variability of input perturbations, capturing performance degradation under likely implementation deviations. The resulting multi-dimensional Pareto representation renders trade-offs between predicted performance, model uncertainty, probabilistic constraint satisfaction, and input robustness simultaneously visible through pairwise two-dimensional projections on an interactive dashboard, enabling selection criteria to be iteratively refined as the surrogate model improves and development objectives evolve. The framework is showcased on an eight-dimensional fed-batch Chinese Hamster Ovary (CHO) cell culture simulator demonstrating systematic identification of high-performing, feasibility-compliant, and perturbation-resilient operating conditions, and illustrating how expert-defined requirements provide a principled stopping criterion and support informed allocation of experimental resources.

Neural Controlled Differential Equations (NCDE) provide a powerful continuous-time framework for forecasting time series, but standard graph-based extensions typically learn spatial structure purely from data, even in settings where a directed graph structure is known a priori. We introduce Informed Neural controlled Differential EQuationS (INDEQS), a graph-based NCDE forecasting method that incorporates prior knowledge of a directed graph at distinct architectural positions. INDEQS separates inner mixing of hidden states across graph nodes from outer mixing between vector field and control, and offers both a lightweight graph-constrained variant and a more expressive variant, learning additional graph connections from data via adaptive graph convolutions. To systematically study when graph informedness is beneficial in forecasting, we devise a continuous advection simulation on directed graphs, yielding synthetic spatio-temporal datasets with known ground-truth flow structure. We then evaluate INDEQS on two real-world tasks: river discharge forecasting on a hydrological network and traffic flow prediction on PeMS08. Across these synthetic and real-world benchmarks, outer informedness consistently improves mean absolute error over an uninformed NCDE with comparable parameter count, particularly on larger graphs, while inner informedness offers a more parameter-efficient alternative when strict adherence to a known adjacency is desired. A comparison of discrete convolutional and continuous-time decoders further shows that continuous decoders yield better accuracy and greater temporal flexibility on real-world tasks. An implementation of INDEQS and the advection simulation is available at https://github.com/Mitchi1/indeqs.

While deep learning models often achieve high predictive accuracy, their predictions typically do not come with any provable guarantees on risk or reliability, which are critical for deployment in high-stakes applications. The framework of conformal risk control (CRC) provides a distribution-free, finite-sample method for controlling the expected value of any bounded monotone loss function and can be conveniently applied post-hoc to any pre-trained deep learning model. However, many realworld applications are sensitive to tail risks, as opposed to just expected loss. In this work, we develop a method for controlling the general class of Optimized CertaintyEquivalent (OCE) risks, a broad class of risk measures which includes as special cases the expected loss (generalizing the original CRC method) and common tail risks like the conditional value-at-risk (CVaR).

Industrial Anomaly Detection (IAD) is an indispensable quality control technology in modern production processes. Recently, on account of the outstanding visual comprehension and cross-domain knowledge transfer capabilities of Multimodal Large Language Models (MLLMs), existing studies have explored the application of MLLMs in the IAD domain and established some multimodal IAD datasets. However, although the latest datasets contain various fundamental IAD tasks, they formulate tasks in a general question-and-answer format lacking a rigorous reasoning process, and they are relatively limited in the diversity of scenarios, which restricts their reliability in practical applications. In this paper, we propose AnomalyCoT, a multimodal Chain-of-Thought (CoT) dataset for multi-scenario IAD tasks. It consists of 37,565 IAD samples with the CoT data and is defined by challenging composite IAD tasks. Meanwhile, the CoT data for each sample provides precise coordinates of anomaly regions, thereby improving visual comprehension of defects across different types. AnomalyCoT is constructed through a systematic pipeline and involves multiple manual operations. Based on AnomalyCoT, we conducted a comprehensive evaluation of various mainstream MLLMs and fine-tuned representative models in different ways. The final results show that Gemini-2.0flash

Existing AutoML systems have advanced the automation of machine learning (ML); however, they still require substantial manual configuration and expert input, particularly when handling multimodal data. We introduce MLZero, a novel multi-agent framework powered by Large Language Models (LLMs) that enables end-to-end ML automation across diverse data modalities with minimal human intervention. A cognitive perception module is first employed, transforming raw multimodal inputs into perceptual context that effectively guides the subsequent workflow. To address key limitations of LLMs, such as hallucinated code generation and outdated API knowledge, we enhance the iterative code generation process with semantic and episodic memory. MLZero demonstrates superior performance on MLE-Bench Lite, outperforming all competitors in both success rate and solution quality, securing six gold medals. Additionally, when evaluated on our Multimodal AutoML Agent Benchmark, which includes 25 more challenging tasks spanning diverse data modalities, MLZero outperforms the competing methods by a large margin with a success rate of 0.92 (+263.6%)

Bayesian Optimization is a widely used method for optimizing expensive black-box functions, relying on probabilistic surrogate models such as Gaussian Processes. The quality of the surrogate model is crucial for good optimization performance, especially in the few-shot setting where only a small number of batches of points can be evaluated. In this setting, the initialization plays a critical role in shaping the surrogate's predictive quality and guiding subsequent optimization. Despite this, practitioners typically rely on (quasi-)random designs to cover the input space. However, such approaches neglect two key factors: (a) space-filling designs may not be desirable to reduce predictive uncertainty, and (b) efficient hyperparameter learning during initialization is essential for high-quality prediction, which may conflict with space-filling designs. To address these limitations, we propose Hyperparameter-Informed Predictive Exploration (HIPE), a novel acquisition strategy that balances predictive uncertainty reduction with hyperparameter learning using information-theoretic principles. We derive a closed-form expression for HIPE in the Gaussian Process setting and demonstrate its effectiveness through extensive experiments in active learning and few-shot BO. Our results show that HIPE outperforms standard initialization strategies in terms of predictive accuracy, hyperparameter identification, and subsequent optimization performance, particularly in large-batch, few-shot settings relevant to many real-world Bayesian Optimization applications.

Remote sensing is critical for disaster monitoring, yet existing datasets lack temporal image pairs and detailed textual annotations. While single-snapshot imagery dominates current resources, it fails to capture dynamic disaster impacts over time. To address this gap, we introduce the Remote Sensing Change Caption (RSCC) dataset, a large-scale benchmark comprising 62,351 pre-/post-disaster image pairs (spanning earthquakes, floods, wildfires, and more) paired with rich, human-like change captions. By bridging the temporal and semantic divide in remote sensing data, RSCC enables robust training and evaluation of vision-language models for disaster-aware bi-temporal understanding. Our results highlight RSCC's ability to facilitate detailed disaster-related analysis, paving the way for more accurate, interpretable, and scalable vision-language applications in remote sensing.