Abstract--The resource-constrained shortest path problem (RCSPP) is a fundamental NP-hard optimization challenge with broad applications, from network routing to autonomous navigation. This problem involves finding a path that minimizes a primary cost subject to a budget on a secondary resource. While various RCSPP solvers exist, they often face critical scalability limitations when applied to the large, dense graphs characteristic of complex, real-world scenarios, making them impractical for time-critical planning. This challenge is particularly acute in domains like mission planning for unmanned ground vehicles (UGVs), which demand solutions on large-scale terrain graphs. This paper introduces APULSE, a hybrid label-setting algorithm designed to efficiently solve the RCSPP on such challenging graphs. APULSE integrates a best-first search guided by an A* heuristic with aggressive, Pulse-style pruning mechanisms and a time-bucketing strategy for effective state-space reduction. The results demonstrate that APULSE consistently finds near-optimal solutions while being orders of magnitude faster and more robust, particularly on large problem instances where competing methods fail. This superior scalability establishes APULSE as an effective solution for RCSPP in complex, large-scale environments, enabling capabilities such as interactive decision support and dynamic replanning. HE Resource-Constrained Shortest Path Problem (RC-SPP) is a fundamental NP-hard optimization challenge with broad applications, from network routing and logistics to autonomous navigation [1].

Numerous graph neural network (GNN)-based algorithms have been proposed to solve graph-based combinatorial optimization problems (COPs), but methods to explain their predictions remain largely undeveloped. We introduce ARM-Explainer, a post-hoc, model-level explainer based on association rule mining, and demonstrate it on the predictions of the hybrid geometric scattering (HGS) GNN for the maximum clique problem (MCP), a canonical NP-hard graph-based COP. The eight most explanatory association rules discovered by ARM-Explainer achieve high median lift and confidence values of 2.42 and 0.49, respectively, on test instances from the TWITTER and BHOSLIB-DIMACS benchmark datasets. ARM-Explainer identifies the most important node features, together with their value ranges, that influence the GNN's predictions on these datasets. Furthermore, augmenting the GNN with informative node features substantially improves its performance on the MCP, increasing the median largest-found clique size by 22% (from 29.5 to 36) on large graphs from the BHOSLIB-DIMACS dataset.

A common recipe to improve diffusion models at test-time so that samples score highly against a user-specified reward is to introduce the gradient of the reward into the dynamics of the diffusion itself. This procedure is often ill posed, as user-specified rewards are usually only well defined on the data distribution at the end of generation. While common workarounds to this problem are to use a de-noiser to estimate what a sample would have been at the end of generation, we propose a simple solution to this problem by working directly with a flow map. By exploiting a relationship between the flow map and velocity field governing the instantaneous transport, we construct an algorithm, Flow Map Trajectory Tilting (FMTT), which provably performs better ascent on the reward than standard test-time methods involving the gradient of the reward. The approach can be used to either perform exact sampling via importance weighting or principled search that identifies local maximizers of the reward-tilted distribution. We demonstrate the efficacy of our approach against other look-ahead techniques, and show how the flow map enables engagement with complicated reward functions that make possible new forms of image editing, e.g. by interfacing with vision language models. Figure 1: Test-time search can overcome model biases and reliably sample from regions of the distribution (e.g., precise clock times) that baselines fail to capture. Large scale foundation models built out of diffusions (Ho et al., 2020; Song et al., 2020) or flow-based transport (Lipman et al., 2022; Albergo & V anden-Eijnden, 2022; Albergo et al., 2023; Liu In this paradigm, performing generation amounts to numerically solving an ordinary or stochastic differential equation (ODE/SDE), the coefficients of which are learned neural networks.

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.