Agentic artificial intelligence (AI) systems hold immense potential for automating complex workflows in materials discovery and design, but extending these capabilities to domain-intensive mechanistic studies remains challenging. General grain boundaries (GBs) exemplify this challenge, as their structural complexity complicates experimental characterization and atomistic modeling. Here, we present GBClaw, an agentic AI framework for investigating the structure and deformation of general GBs, which are common in real polycrystals yet remain understudied. By integrating large language models into a modular architecture, GBClaw effectively combines systematic simulations with targeted mechanistic analysis through iterative workflow refinement and dynamic replanning. Applied to 14 general asymmetric tilt GBs in nickel, the framework characterized interfacial defect structures and deformation modes across these incommensurate boundaries. It established a general approach to identify previously unobserved, widely spaced secondary GB misfit dislocations (SGBMDs) alongside closely spaced primary GB misfit dislocations (PGBMDs) in simulated atomic configurations and experimental images. Comparisons of GB sliding with and without SGBMDs revealed substantial differences in shear strength, underscoring the critical role of misfit-dislocation hierarchies in sliding resistance. Researcher-guided follow-up calculations further elucidated the structural origins of shear asymmetry and an anomalous shear response. This work demonstrates that combining agentic AI with domain expertise bridges high-throughput computational screening and deep mechanistic discovery at complex material interfaces.
Yangshen Deng, Xinjing Huang, Yulong Wang, Yunzhuo Liu, Jun Hu, Shuyong Tan, Chun-Chih Tseng, Mingji Han 等 11 位作者
We present HyScale, a long-context training system for learned sparse attention. Learned sparse attention is a promising architecture for million-token contexts, widely adopted in production since DeepSeek-V3.2. Selection, however, grows into the training bottleneck. For each query, it scores every previous token whereas sparse attention reads only $k$; worse, current systems materialize a full score table and repeat selection during recomputation. Our key insight is that the output of selection is not an activation, but rather a set of indices. Building on it, HyScale introduces HyTopK and selection replay. HyTopK finds each query's exact top-$k$ on the fly without a score table, while selection replay reuses forward-pass selection in recomputation. Together with holistic system optimizations tackling end-to-end training challenges, HyScale speeds up GLM-5.1 training on 1M-token sequences by 2.07$\times$ over Megatron-LM on 512 H20 GPUs. It also speeds up the CSA layers of DeepSeek-V4-Flash and the QSA layers of Qwen3.8-Flash-Next by 2.01$\times$ and 1.57$\times$ at 1M tokens on 32 H800 GPUs.
Xiqiao Xiong, Ouxiang Li, Zhuo Liu, Moxin Li, Wentao Shi, Fengbin Zhu, Qifan Wang Meta AI, Fuli Feng University of Science and Technology of China
Large language models have seen widespread adoption, yet they remain vulnerable to multi-turn jailbreak attacks, threatening their safe deployment. This has led to the task of training automated multi-turn attackers to probe model safety vulnerabilities. However, existing approaches typically rely on turn-level optimization, which is insufficient for learning long-term attack strategies. To bridge this gap, we formulate this task as a multi-turn reinforcement learning problem, directly optimizing the harmfulness of the final-turn response as the outcome reward. To address the sparse supervision of the outcome reward, we introduce TROJail, which employs two process rewards to evaluate the utility of intermediate prompts and integrate them into advantage estimation. These rewards (1) penalize overly harmful prompts that trigger the model’s refusal mechanism, and (2) encourage steering the semantic relevance of responses toward the targeted harmful content. Experimental results show improved attack success rates across multiple models and benchmarks, highlighting the effectiveness of our approach. The code is available at https://anonymous.4open.science/r/TROJail. Warning: This paper contains examples of harmful content.
尚无 AI 解读，展示原文摘要
cs.CL
Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers) · 2026 · 正式发表