arXiv:2509.07150cs.LGcond-mat.mtrl-sci2025-09被引 11

用强化学习生成稳定新晶体,效率比之前高50%。

PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design

  • 用对称性文本表示提升计算效率和泛化能力
  • 温度调节防止模式崩溃,提高生成多样性
  • 适合需要定制结构属性的材料设计研究者

强化学习基于可验证奖励(RLVR)在提升大模型正确性方面展现出潜力,但在许多科学问题中,目标并非生成唯一正确答案,而是产生满足特定约束条件的多样化候选结构。本文聚焦材料生成任务,提出PLaID++,一种用于稳定且属性引导的晶体生成的后训练语言模型。研究发现性能关键在于晶体学表征与奖励设计。首先,提出一种紧凑、具备对称性信息的威克夫文本表示,提升计算效率并利用物理先验促进泛化;其次,证明温度缩放可作为熵正则项,抑制模式崩溃并增强探索能力。通过将对称性约束直接编码于文本,并引导模型输出至理想化学空间,PLaID++生成热力学稳定、独特且新颖的结构速度比以往方法快约50%,并能按需生成具有特定空间群性质的结构。本工作展示了将自然语言处理中的后训练技术适配至材料设计的潜力,为定向高效发现新材料铺平道路。

原文摘要 · Abstract (English)

Reinforcement Learning from Verifiable Rewards (RLVR) has emerged as a promising approach to improve correctness in LLMs, however, in many scientific problems, the objective is not necessarily to produce the correct answer, but instead to produce a diverse array of candidates which satisfy a set of constraints. We study this challenge in the context of materials generation. To this end, we introduce PLaID++, an LLM post-trained for stable and property-guided crystal generation. We find that performance hinges on our crystallographic representation and reward formulation. First, we introduce a compact, symmetry-informed Wyckoff text representation which improves computational efficiency and encourages generalization from physical priors. Second, we demonstrate that temperature scaling acts as an entropy regularizer which counteracts mode collapse and encourages exploration. By encoding symmetry constraints directly into text and guiding model outputs towards desirable chemical space, PLaID++ generates structures that are thermodynamically stable, unique, and novel at a $\sim$50\% greater rate than prior methods and conditionally generates structures with desired space group properties. Our work demonstrates the potential of adapting post-training techniques from natural language processing to materials design, paving the way for targeted and efficient discovery of novel materials.

材料生成语言模型晶体设计强化学习

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。