Machine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet their rapid rise raises a key question: should researchers train specialist models from scratch, fine-tune generalist foundation models, or use hybrid approaches? The trade-offs in data efficiency, accuracy, cost, and robustness to out-of-distribution failure remain unclear. We introduce a benchmarking framework using defect migration pathways, evaluated through nudged elastic band trajectories, as diagnostic probes that test both interpolation and extrapolation. Using Cr-doped Sb2Te3 as a representative two-dimensional material, we benchmark multiple training paradigms within the MACE architecture across equilibrium, kinetic (atomic migration), and mechanical (interlayer sliding) tasks. Fine-tuned models substantially outperform from-scratch and zero-shot approaches for kinetic properties but show partial loss of long-range physics. Representational analysis reveals distinct, non-overlapping latent encodings, indicating that different training strategies learn different aspects of system physics. This framework provides practical guidelines for MLFF development and establishes migration-based probes as efficient diagnostics linking performance to learned representations, guiding future uncertainty-aware active learning.

The development of accurate machine learning interatomic potentials (MLIPs) is limited by the fragmented availability and inconsistent formatting of quantum mechanical trajectory datasets derived from Density Functional Theory (DFT). These datasets are expensive to generate yet difficult to combine due to variations in format, metadata, and accessibility. To address this, we introduce LeMat-Traj, a curated dataset comprising over 120 million atomic configurations aggregated from large-scale repositories, including the Materials Project, Alexandria, and OQMD. LeMat-Traj standardizes data representation, harmonizes results and filters for high-quality configurations across widely used DFT functionals (PBE, PBESol, SCAN, r2SCAN). It significantly lowers the barrier for training transferrable and accurate MLIPs. LeMat-Traj spans both relaxed low-energy states and high-energy, high-force structures, complementing molecular dynamics and active learning datasets. By fine-tuning models pre-trained on high-force data with LeMat-Traj, we achieve a significant reduction in force prediction errors on relaxation tasks. We also present LeMaterial-Fetcher, a modular and extensible open-source library developed for this work, designed to provide a reproducible framework for the community to easily incorporate new data sources and ensure the continued evolution of large-scale materials datasets. LeMat-Traj and LeMaterial-Fetcher are publicly available at https://huggingface.co/datasets/LeMaterial/LeMat-Traj and https://github.com/LeMaterial/lematerial-fetcher.

To address the challenges posed by the heavy reliance of multi-output models on preset probability distributions and embedded prior knowledge in non-injective regression tasks, this paper proposes a cycle consistency-based data-driven training framework. The method jointly optimizes a forward model Φ: X to Y and a backward model Ψ: Y to X, where the cycle consistency loss is defined as L _cycleb equal L(Y reduce Φ(Ψ(Y))) (and vice versa). By minimizing this loss, the framework establishes a closed-loop mechanism integrating generation and validation phases, eliminating the need for manual rule design or prior distribution assumptions. Experiments on normalized synthetic and simulated datasets demonstrate that the proposed method achieves a cycle reconstruction error below 0.003, achieving an improvement of approximately 30% in evaluation metrics compared to baseline models without cycle consistency. Furthermore, the framework supports unsupervised learning and significantly reduces reliance on manual intervention, demonstrating potential advantages in non-injective regression tasks.

The convergence of Information Technology and Operational Technology has exposed Industrial Control Systems to adaptive, intelligent adversaries that render static defenses obsolete. This paper introduces the Adversarial Resilience Co-evolution (ARC) framework, addressing the "Trinity of Trust" comprising model fidelity, data integrity, and analytical resilience. ARC establishes a co-evolutionary arms race within a Fortified Secure Digital Twin (F-SCDT), where a Deep Reinforcement Learning "Red Agent" autonomously discovers attack paths while an ensemble-based "Blue Agent" is continuously hardened against these threats. Experimental validation on the Tennessee Eastman Process (TEP) and Secure Water Treatment (SWaT) testbeds demonstrates superior performance in detecting novel attacks, with F1-scores improving from 0.65 to 0.89 and detection latency reduced from over 1200 seconds to 210 seconds. A comprehensive ablation study reveals that the co-evolutionary process itself contributes a 27% performance improvement. By integrating Explainable AI and proposing a Federated ARC architecture, this work presents a necessary paradigm shift toward dynamic, self-improving security for critical infrastructure.

With the rapid proliferation of large language models and vision-language models, AI agents have evolved from isolated, task-specific systems into autonomous, interactive entities capable of perceiving, reasoning, and acting without human intervention. As these agents proliferate across virtual and physical environments, from virtual assistants to embodied robots, the need for a unified, agent-centric infrastructure becomes paramount. In this survey, we introduce the Internet of Agents (IoA) as a foundational framework that enables seamless interconnection, dynamic discovery, and collaborative orchestration among heterogeneous agents at scale. We begin by presenting a general IoA architecture, highlighting its hierarchical organization, distinguishing features relative to the traditional Internet, and emerging applications. Next, we analyze the key operational enablers of IoA, including capability notification and discovery, adaptive communication protocols, dynamic task matching, consensus and conflict-resolution mechanisms, and incentive models. Finally, we identify open research directions toward building resilient and trustworthy IoA ecosystems.

Recent research has shown that optimization proxies can be trained to high fidelity, achieving average optimality gaps under 1% for large-scale problems. However, worst-case analyses show that there exist in-distribution queries that result in orders of magnitude higher optimality gap, making it difficult to trust the predictions in practice. This paper aims at striking a balance between classical solvers and optimization proxies in order to enable trustworthy deployments with interpretable speed-optimality tradeoffs based on a user-defined optimality threshold. To this end, the paper proposes a hybrid solver that leverages duality theory to efficiently bound the optimality gap of predictions, falling back to a classical solver for queries where optimality cannot be certified. To improve the achieved speedup of the hybrid solver, the paper proposes an alternative training procedure that combines the primal and dual proxy training. Experiments on large-scale transmission systems show that the hybrid solver is highly scalable. The proposed hybrid solver achieves speedups of over 1000x compared to a parallelized simplex-based solver while guaranteeing a maximum optimality gap of 2%.

Preprint accepted by IEEE Transactions on Industrial Cyber-Physical Systems. T o appear in TICPS on IEEE Explore. Abstract --This paper presents HERO (Hierarchical T esting with Rabbit Optimization), a novel black-box adversarial testing framework for evaluating the robustness of deep learning-based Prognostics and Health Management systems in Industrial Cyber-Physical Systems. Leveraging Artificial Rabbit Optimization, HERO generates physically constrained adversarial examples that align with real-world data distributions via global and local perspective. Its generalizability ensures applicability across diverse ICPS scenarios. This study specifically focuses on the Proton Exchange Membrane Fuel Cell system, chosen for its highly dynamic operational conditions, complex degradation mechanisms, and increasing integration into ICPS as a sustainable and efficient energy solution. Experimental results highlight HERO's ability to uncover vulnerabilities in even state-of-the-art PHM models, underscoring the critical need for enhanced robustness in real-world applications. By addressing these challenges, HERO demonstrates its potential to advance more resilient PHM systems across a wide range of ICPS domains. With the rapid development of net zero, there is a need for advanced predictive models and system integration plays a crucial role in the field of renewable energy technologies, particularly in the deployment and management of Proton Exchange Membrane Fuel Cells (PEMFC). Regarded as an integral part of future energy conversion technologies, PEMFC boast high energy conversion efficiency, low operating temperature, low emissions, and rapid startup capabilities [1].

As AI chatbots gain adoption in clinical medicine, developing effective frameworks for complex, emerging diseases presents significant challenges. We developed and evaluated six Retrieval-Augmented Generation (RAG) corpus configurations for Long COVID (LC) clinical question answering, ranging from expert-curated sources to large-scale literature databases. Our evaluation employed an LLM-as-a-judge framework across faithfulness, relevance, and comprehensiveness metrics using LongCOVID-CQ, a novel dataset of expert-generated clinical questions. Our RAG corpus configuration combining clinical guidelines with high-quality systematic reviews consistently outperformed both narrow single-guideline approaches and large-scale literature databases. Our findings suggest that for emerging diseases, retrieval grounded in curated secondary reviews provides an optimal balance between narrow consensus documents and unfiltered primary literature, supporting clinical decision-making while avoiding information overload and oversimplified guidance. We propose Guide-RAG, a chatbot system and accompanying evaluation framework that integrates both curated expert knowledge and comprehensive literature databases to effectively answer LC clinical questions.

Abstract--Accurate forecasting is critical for reliable power grid operations, particularly as the share of renewable generation, such as wind and solar, continues to grow. Given the inherent uncertainty and variability in renewable generation, probabilistic forecasts have become essential for informed operational decisions. However, such forecasts frequently suffer from calibration issues, potentially degrading decision-making performance. Building on recent advances in Conformal Predictions, this paper introduces a tailored calibration framework that constructs context-aware calibration sets using a novel weighting scheme. The proposed framework improves the quality of probabilistic forecasts at the site and fleet levels, as demonstrated by numerical experiments on large-scale datasets covering several systems in the United States. The results demonstrate that the proposed approach achieves higher forecast reliability and robustness for renewable energy applications compared to existing baselines.

So-called `wicked problems', those involving complex multi-dimensional settings, non-verifiable outcomes, heterogeneous impacts and a lack of single objectively correct answers, have plagued humans throughout history. Modern examples include decisions over justice frameworks, solving environmental pollution, planning for pandemic resilience and food security. The use of state-of-the-art artificial intelligence systems (notably Large Language Model-based agents) collaborating with humans on solving such problems is being actively explored. While the abilities of LLMs can be improved by, for example, fine-tuning, hand-crafted system prompts and scaffolding with external tools, LLMs lack endogenous mechanisms to develop expertise through experience in such settings. This work address this gap with Dialectica, a framework where agents engage in structured dialogue on defined topics, augmented by memory, self-reflection, and policy-constrained context editing. Formally, discussion is viewed as an implicit meta-reinforcement learning process. The `dialogue-trained' agents are evaluated post-hoc using judged pairwise comparisons of elicited responses. Across two model architectures (locally run Qwen3:30b and OpenAI's o4-mini) results show that enabling reflection-based context editing during discussion produces agents which dominate their baseline counterparts on Elo scores, normalized Bradley-Terry-Davidson ability, and AlphaRank mass. The predicted signatures of learning are observed qualitatively in statement and reflection logs, where reflections identify weaknesses and reliably shape subsequent statements. Agreement between quantitative and qualitative evidence supports dialogue-driven context evolution as a practical path to targeted expertise amplification in open non-verifiable domains.