The safety of autonomous systems in dynamic and hazardous environments poses significant challenges. This paper presents a testing approach named SCALOFT for systematically assessing the safety of an autonomous aerial drone in a mine. SCALOFT provides a framework for developing diverse test cases, real-time monitoring of system behaviour, and detection of safety violations. Detected violations are then logged with unique identifiers for detailed analysis and future improvement. SCALOFT helps build a safety argument by monitoring situation coverage and calculating a final coverage measure. We have evaluated the performance of this approach by deliberately introducing seeded faults into the system and assessing whether SCALOFT is able to detect those faults. For a small set of plausible faults, we show that SCALOFT is successful in this.

Large language models (LLMs) have large potential for molecular optimization, as they can gather external chemistry tools and enable collaborative interactions to iteratively refine molecular candidates. However, this potential remains underexplored, particularly in the context of structured reasoning, interpretability, and comprehensive tool-grounded molecular optimization. To address this gap, we introduce MT-Mol, a multi-agent framework for molecular optimization that leverages tool-guided reasoning and role-specialized LLM agents. Our system incorporates comprehensive RDKit tools, categorized into five distinct domains: structural descriptors, electronic and topological features, fragment-based functional groups, molecular representations, and miscellaneous chemical properties. Each category is managed by an expert analyst agent, responsible for extracting task-relevant tools and enabling interpretable, chemically grounded feedback. MT-Mol produces molecules with tool-aligned and stepwise reasoning through the interaction between the analyst agents, a molecule-generating scientist, a reasoning-output verifier, and a reviewer agent. As a result, we show that our framework shows the state-of-the-art performance of the PMO-1K benchmark on 17 out of 23 tasks.

Metamaterials, engineered materials with architected structures across multiple length scales, offer unprecedented and tunable mechanical properties that surpass those of conventional materials. However, leveraging advanced machine learning (ML) for metamaterial discovery is hindered by three fundamental challenges: (C1) Data Heterogeneity Challenge arises from heterogeneous data sources, heterogeneous composition scales, and heterogeneous structure categories; (C2) Model Complexity Challenge stems from the intricate geometric constraints of ML models, which complicate their adaptation to metamaterial structures; and (C3) Human-AI Collaboration Challenge comes from the "dual black-box'' nature of sophisticated ML models and the need for intuitive user interfaces. To tackle these challenges, we introduce a unified framework, named MetamatBench, that operates on three levels. (1) At the data level, we integrate and standardize 5 heterogeneous, multi-modal metamaterial datasets. (2) The ML level provides a comprehensive toolkit that adapts 17 state-of-the-art ML methods for metamaterial discovery. It also includes a comprehensive evaluation suite with 12 novel performance metrics with finite element-based assessments to ensure accurate and reliable model validation. (3) The user level features a visual-interactive interface that bridges the gap between complex ML techniques and non-ML researchers, advancing property prediction and inverse design of metamaterials for research and applications. MetamatBench offers a unified platform deployed at http://zhoulab-1.cs.vt.edu:5550 that enables machine learning researchers and practitioners to develop and evaluate new methodologies in metamaterial discovery. For accessibility and reproducibility, we open-source our benchmark and the codebase at https://github.com/cjpcool/Metamaterial-Benchmark.

It is well known that query-based attacks tend to have relatively higher successrates in adversarial black-box attacks. While research on black-box attacks is activelybeing conducted, relatively few studies have focused on pixel attacks thattarget only a limited number of pixels. In image classification, query-based pixelattacks often rely on patches, which heavily depend on randomness and neglectthe fact that scattered pixels are more suitable for adversarial attacks. Moreover, tothe best of our knowledge, query-based pixel attacks have not been explored in thefield of object detection. To address these issues, we propose a novel pixel-basedblack-box attack called Remember and Forget Pixel Attack using ReinforcementLearning(RFPAR), consisting of two main components: the Remember and Forgetprocesses. RFPAR mitigates randomness and avoids patch dependency byleveraging rewards generated through a one-step RL algorithm to perturb pixels.RFPAR effectively creates perturbed images that minimize the confidence scoreswhile adhering to limited pixel constraints.

Solving NP-hard combinatorial optimization problems (COPs) (e.g., traveling salesman problems (TSPs) and capacitated vehicle routing problems (CVRPs)) in practice traditionally involves handcrafting heuristics or specifying a search space for finding effective heuristics. The main challenges from these approaches, however, are the sheer amount of domain knowledge and implementation efforts required from human experts. Recently, significant progress has been made to address these challenges, particularly by using large language models (LLMs) to design heuristics within some predetermined generalized algorithmic framework (GAF, e.g., ant colony optimization and guided local search) for building key functions/components (e.g., a priori information on how promising it is to include each edge in a solution for TSP and CVRP). Although existing methods leveraging this idea have shown to yield impressive optimization performance, they are not fully end-to-end and still require considerable manual interventions. In this paper, we propose a novel end-to-end framework, named RedAHD, that enables these LLM-based heuristic design methods to operate without the need of GAFs. More specifically, RedAHD employs LLMs to automate the process of reduction, i.e., transforming the COP at hand into similar COPs that are better-understood, from which LLM-based heuristic design methods can design effective heuristics for directly solving the transformed COPs and, in turn, indirectly solving the original COP. Our experimental results, evaluated on six COPs, show that RedAHD is capable of designing heuristics with competitive or improved results over the state-of-the-art methods with minimal human involvement.

In PINNs [11], the governing law is known as a given partial differential equation (PDE), then the solution of the equation is modeled by a deep NN that is designed to minimize the equation loss. This idea was also adopted into image processing pipelines to enhance performance and interpretability [12, 13]. When the governing laws are unknown, NOs are an alternative method, which learns the solution operator as a mapping between infinite-dimensional function spaces [14, 15], enabling accurate and consistent predictions of continuum physical surrogates. However, vanilla NOs cannot provide interpretability of the underlying physics. Constitutive operator learning: In order to provide physical interpretability for systems with unknown governing laws, researchers propose to learn constitutive laws [16-18].

The simulation of N-body systems is a fundamental problem with applications in a wide range of fields, such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning has become an invaluable tool for scaling physics-based simulators and developing models directly from experimental data. In particular, recent advances based on deep generative modeling and geometric deep learning have enabled probabilistic simulation by modeling complex distributions over trajectories while respecting the permutation symmetry that is fundamental to N-body systems. However, to generate realistic trajectories, existing methods must learn complex transformations starting from uninformed noise and do not allow for the exploitation of domain-informed priors. In this work, we propose STFlow to address this limitation. By leveraging flow matching and data-dependent couplings, STFlow facilitates physics-informed simulation of geometric trajectories without sacrificing model expressivity or scalability. Our evaluation on N-body dynamical systems, molecular dynamics, and pedestrian dynamics benchmarks shows that STFlow produces significantly lower prediction errors while enabling more efficient inference, highlighting the benefits of employing physics-informed prior distributions in probabilistic geometric trajectory modeling.

Large Language Models (LLMs) demonstrate impressive general capabilities but often struggle with step-by-step reasoning, especially in complex applications such as games. While retrieval-augmented methods like GraphRAG attempt to bridge this gap through cross-document extraction and indexing, their fragmented entity-relation graphs and overly dense local connectivity hinder the construction of coherent reasoning. In this paper, we propose a novel framework based on Goal-Oriented Graphs (GoGs), where each node represents a goal and its associated attributes, and edges encode logical dependencies between goals. This structure enables explicit retrieval of reasoning paths by first identifying high-level goals and recursively retrieving their subgoals, forming coherent reasoning chains to guide LLM prompting. Our method significantly enhances the reasoning ability of LLMs in game-playing tasks, as demonstrated by extensive experiments on the Minecraft testbed, outperforming GraphRAG and other baselines.

The rapid advancement of Large Language Models (LLMs) has resulted in interest in their potential applications within manufacturing systems, particularly in the context of Industry 5.0. However, determining when to implement LLMs versus other Natural Language Processing (NLP) techniques, ontologies or knowledge graphs, remains an open question. This paper offers decision-making guidance for selecting the most suitable technique in various industrial contexts, emphasizing human-robot collaboration and resilience in manufacturing. We examine the origins and unique strengths of LLMs, ontologies, and knowledge graphs, assessing their effectiveness across different industrial scenarios based on the number of domains or disciplines required to bring a product from design to manufacture. Through this comparative framework, we explore specific use cases where LLMs could enhance robotics for human-robot collaboration, while underscoring the continued relevance of ontologies and knowledge graphs in low-dependency or resource-constrained sectors. Additionally, we address the practical challenges of deploying these technologies, such as computational cost and interpretability, providing a roadmap for manufacturers to navigate the evolving landscape of Language based AI tools in Industry 5.0. Our findings offer a foundation for informed decision-making, helping industry professionals optimize the use of Language Based models for sustainable, resilient, and human-centric manufacturing. We also propose a Large Knowledge Language Model architecture that offers the potential for transparency and configuration based on complexity of task and computing resources available.

Training large reasoning models (LRMs) with reinforcement learning in STEM domains is hindered by the scarcity of high-quality, diverse, and verifiable problem sets. Existing synthesis methods, such as Chain-of-Thought prompting, often generate oversimplified or uncheckable data, limiting model advancement on complex tasks. To address these challenges, we introduce SHARP, a unified approach to Synthesizing High-quality Aligned Reasoning Problems for LRMs reinforcement learning with verifiable rewards (RLVR). SHARP encompasses a strategic set of self-alignment principles -- targeting graduate and Olympiad-level difficulty, rigorous logical consistency, and unambiguous, verifiable answers -- and a structured three-phase framework (Alignment, Instantiation, Inference) that ensures thematic diversity and fine-grained control over problem generation. We implement SHARP by leveraging a state-of-the-art LRM to infer and verify challenging STEM questions, then employ a reinforcement learning loop to refine the model's reasoning through verifiable reward signals. Experiments on benchmarks such as GPQA demonstrate that SHARP-augmented training substantially outperforms existing methods, markedly improving complex reasoning accuracy and pushing LRM performance closer to expert-level proficiency. Our contributions include the SHARP strategy, framework design, end-to-end implementation, and experimental evaluation of its effectiveness in elevating LRM reasoning capabilities.