Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and \textit{de novo} generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, and incorporating synthetic feasibility constraints, are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.

With the remarkable success of Multimodal Large Language Models (MLLMs) in perception tasks, enhancing their complex reasoning capabilities has emerged as a critical research focus. Existing models still suffer from challenges such as opaque reasoning paths and insufficient generalization ability. Chain-of-Thought (CoT) reasoning, which has demonstrated significant efficacy in language models by enhancing reasoning transparency and output interpretability, holds promise for improving model reasoning capabilities when extended to the multimodal domain. This paper provides a systematic review centered on "Multimodal Chain-of-Thought" (MCoT). First, it analyzes the background and theoretical motivations for its inception from the perspectives of technical evolution and task demands. Then, it introduces mainstream MCoT methods from three aspects: CoT paradigms, the post-training stage, and the inference stage, while also analyzing their underlying mechanisms. Furthermore, the paper summarizes existing evaluation benchmarks and metrics, and discusses the application scenarios of MCoT. Finally, it analyzes the challenges currently facing MCoT and provides an outlook on its future research directions.

Meta reasoning behaviors work as a skeleton to guide large language model (LLM) reasoning, thus help to improve reasoning performance. However, prior researches implement meta reasoning skeleton with manually designed structure, limiting ability to adapt to query-specific requirement and capture intricate logical dependency among reasoning steps. To deal with the challenges, we represent meta reasoning skeleton with directed acyclic graph (DAG) to unify skeletons proposed in prior works and model intricate logical dependency. Then we propose AutoMR, a framework that searches for query-aware meta reasoning skeleton automatically inspired by automated machine learning (AutoML). Specifically, we construct search space based on DAG representation of skeleton and then formulate the search problem. This algorithm can derive any meta reasoning skeleton in search space efficiently and adapt skeleton to evolving base reasoning context, thus enable efficient query-aware skeleton search. We conduct experiments on extensive benchmark datasets. Experimental results show that AutoMR achieves better reasoning performance than previous works broadly. Large language model (LLM) demonstrate superior performance on complex tasks such as math Q&A when equipped with step-by-step reasoning ability (Wei et al., 2022; OpenAI, 2024; DeepSeek-AI, 2025). Researches on cognition divide reasoning into two levels: base reasoning (reasoning for problem directly) and meta reasoning (higher-level reasoning about how to reason) (Flavell, 1979). Meta reasoning, considered a unique ability of human cognition (Ackerman and Thompson, 2017), entails awareness of one's reasoning process and the deliberate selection of reasoning strategies.

The increasing labor costs in agriculture have accelerated the adoption of multi-robot systems for orchard harvesting. However, efficiently coordinating these systems is challenging due to the complex interplay between makespan and energy consumption, particularly under practical constraints like load-dependent speed variations and battery limitations. This paper defines the multi-objective agricultural multi-electrical-robot task allocation (AMERTA) problem, which systematically incorporates these often-overlooked real-world constraints. To address this problem, we propose a hybrid hierarchical route reconstruction algorithm (HRRA) that integrates several innovative mechanisms, including a hierarchical encoding structure, a dual-phase initialization method, task sequence optimizers, and specialized route reconstruction operators. Extensive experiments on 45 test instances demonstrate HRRA's superior performance against seven state-of-the-art algorithms. Statistical analysis, including the Wilcoxon signed-rank and Friedman tests, empirically validates HRRA's competitiveness and its unique ability to explore previously inaccessible regions of the solution space. In general, this research contributes to the theoretical understanding of multi-robot coordination by offering a novel problem formulation and an effective algorithm, thereby also providing practical insights for agricultural automation.

We introduce an original minimax framework for finite-time performance analysis in queueing control and propose a surprisingly simple Lyapunov-based scheduling policy with superior finite-time performance. The framework quantitatively characterizes how the expected total queue length scales with key system parameters, including the capacity of the scheduling set and the variability of arrivals and departures across queues. To our knowledge, this provides the first firm foundation for evaluating and comparing scheduling policies in the finite-time regime, including nonstationary settings, and shows that the proposed policy can provably and empirically outperform classical MaxWeight in finite time. Within this framework, we establish three main sets of results. First, we derive minimax lower bounds on the expected total queue length for parallel-queue scheduling via a novel Brownian coupling argument. Second, we propose a new policy, LyapOpt, which minimizes the full quadratic Lyapunov drift-capturing both first- and second-order terms-and achieves optimal finite-time performance in heavy traffic while retaining classical stability guarantees. Third, we identify a key limitation of the classical MaxWeight policy, which optimizes only the first-order drift: its finite-time performance depends suboptimally on system parameters, leading to substantially larger backlogs in explicitly characterized settings. Together, these results delineate the scope and limitations of classical drift-based scheduling and motivate new queueing-control methods with rigorous finite-time guarantees.

Automatic program repair seeks to generate correct code from buggy programs, with most approaches searching the correct program in a discrete, symbolic space of source code tokens. This symbolic search is fundamentally limited by its inability to directly reason about program behavior. We introduce Gradient-Based Program Repair (GBPR), a new paradigm that reframes program repair as continuous optimization in a differentiable numerical program space. Our core insight is to compile symbolic programs into differentiable numerical representations, enabling search in the numerical program space directly guided by program behavior. To evaluate GBPR, we present RaspBugs, a new benchmark of 1,466 buggy symbolic RASP programs and their respective numerical representations. Our experiments demonstrate that GBPR can effectively repair buggy symbolic programs by gradient-based optimization in the numerical program space, with convincing repair trajectories. To our knowledge, we are the first to state program repair as continuous optimization in a numerical program space. Our work establishes a new direction for program repair research, bridging two rich worlds: continuous optimization and program behavior.

The promise of autonomous scientific discovery (ASD) hinges not only on answering questions, but also on knowing which questions to ask. Most recent works in ASD explore the use of large language models (LLMs) in goal-driven settings, relying on human-specified research questions to guide hypothesis generation. However, scientific discovery may be accelerated further by allowing the AI system to drive exploration by its own criteria. The few existing approaches in open-ended ASD select hypotheses based on diversity heuristics or subjective proxies for human interestingness, but the former struggles to meaningfully navigate the typically vast hypothesis space, and the latter suffers from imprecise definitions. This paper presents AutoDiscovery -- a method for open-ended ASD that instead drives scientific exploration using Bayesian surprise. Here, we quantify the epistemic shift from the LLM's prior beliefs about a hypothesis to its posterior beliefs after gathering experimental results. To efficiently explore the space of nested hypotheses, our method employs a Monte Carlo tree search (MCTS) strategy with progressive widening using surprisal as the reward function. We evaluate AutoDiscovery in the setting of data-driven discovery across 21 real-world datasets spanning domains such as biology, economics, finance, and behavioral science. Our results demonstrate that under a fixed budget, AutoDiscovery substantially outperforms competitors by producing 5-29% more discoveries deemed surprising by the LLM. Our human evaluation further reveals that two-thirds of discoveries made by our system are surprising to domain experts as well, suggesting this is an important step towards building open-ended ASD systems.

Abstract--Diffusion models exhibit notable fragility when faced with adversarial prompts, and strengthening attack capabilities is crucial for uncovering such vulnerabilities and building more robust generative systems. Existing works often rely on white-box access to model gradients or hand-crafted prompt engineering, which is infeasible in real-world deployments due to restricted access or poor attack effect. In this paper, we propose CAHS-Attack, a CLIP-A ware Heuristic Search attack method. CAHS-Attack integrates Monte Carlo Tree Search (MCTS) to perform fine-grained suffix optimization, leveraging a constrained genetic algorithm to preselect high-potential adversarial prompts as root nodes, and retaining the most semantically disruptive outcome at each simulation rollout for efficient local search. Extensive experiments demonstrate that our method achieves state-of-the-art attack performance across both short and long prompts of varying semantics. Furthermore, we find that the fragility of SD models can be attributed to the inherent vulnerability of their CLIP-based text encoders, suggesting a fundamental security risk in current text-to-image pipelines. In recent years, advances in text-to-image generation have led to the emergence of powerful models such as Stable Diffusion (SD) [1], [2], FLUX [3], and MMaDA [4], enabling users to create high-quality images from natural language prompts.

Mixed Integer Linear Programming (MILP) is a fundamental class of NP-hard problems that has garnered significant attention from both academia and industry. The Branch-and-Bound (B\&B) method is the dominant approach for solving MILPs and the branching plays an important role in B\&B methods. Neural-based learning frameworks have recently been developed to enhance branching policies and the efficiency of solving MILPs. However, these methods still struggle with semantic variation across depths, the scarcity of upstream nodes, and the costly collection of strong branching samples. To address these issues, we propose \ours, a Dynamic \underline{\textbf{S}}tratified \underline{\textbf{C}}ontrastive Training Framework for \underline{\textbf{MILP}} Branching. It groups branch-and-bound nodes based on their feature distributions and trains a GCNN-based discriminative model to progressively separate nodes across groups, learning finer-grained node representations throughout the tree. To address data scarcity and imbalance at upstream nodes, we introduce an upstream-augmented MILP derivation procedure that generates both theoretically equivalent and perturbed instances. \ours~effectively models subtle semantic differences between nodes, significantly enhancing branching accuracy and solving efficiency, particularly for upstream nodes. Extensive experiments on standard MILP benchmarks demonstrate that our method enhances branching accuracy, reduces solving time, and generalizes effectively to unseen instances.

While neurons are the basic units of deep neural networks, it is still unclear what they learn and if their knowledge is aligned with that of humans. Compositional explanations aim to answer this question by describing the spatial alignment between neuron activations and concepts through logical rules. These logical descriptions are typically computed via a search over all possible concept combinations. Since computing the spatial alignment over the entire state space is computationally infeasible, the literature commonly adopts beam search to restrict the space. However, beam search cannot provide any theoretical guarantees of optimality, and it remains unclear how close current explanations are to the true optimum. In this theoretical paper, we address this gap by introducing the first framework for computing guaranteed optimal compositional explanations. Specifically, we propose: (i) a decomposition that identifies the factors influencing the spatial alignment, (ii) a heuristic to estimate the alignment at any stage of the search, and (iii) the first algorithm that can compute optimal compositional explanations within a feasible time. Using this framework, we analyze the differences between optimal and non-optimal explanations in the most popular settings for compositional explanations, the computer vision domain and Convolutional Neural Networks. In these settings, we demonstrate that 10-40 percent of explanations obtained with beam search are suboptimal when overlapping concepts are involved. Finally, we evaluate a beam-search variant guided by our proposed decomposition and heuristic, showing that it matches or improves runtime over prior methods while offering greater flexibility in hyperparameters and computational resources.