让用户用自然语言对话式设计晶体材料。
LapidaryEngine: Fully Conversational Crystal Generation

- 用中间表示实现文本与晶体结构双向转换。
- 支持自由文本输入和多轮交互修改。
- 适合材料设计、逆向优化等科研场景。
大语言模型的兴起激发了从自然语言指令直接生成定制晶体材料的愿景,使用户可通过直观对话方式设计材料。现有文本到晶体生成模型虽迈出了重要一步,但存在两大局限:(i) 输入格式受限,需高度结构化的描述(如化学式);(ii) 仅支持单向生成,无法实现从晶体到文本的逆向映射。这阻碍了真正对话式工作流的实现,并难以匹配用户模糊且动态变化的设计需求。我们提出LapidaryEngine,首个支持全对话式晶体生成的模型。该模型接受自由形式的自然语言请求,通过对话式迭代优化与编辑实现精准调控。核心创新在于引入一种中间表示(pivot representation),在缺乏直接成对数据的情况下,实现了文本与晶体结构间的双向翻译。借助该表示,模型能稳健理解用户反馈并实现精确结构控制。我们在绝缘体发现、稳定性优化、组分调整和结构编辑等多样任务中验证了LapidaryEngine,展示了其在交互过程中与用户意图对齐的能力。
原文摘要 · Abstract (English)
The emergence of Large Language Models (LLMs) has inspired the vision of generating bespoke crystal materials directly from natural-language instructions, enabling users to design materials through intuitive, conversational interaction. Existing text-to-crystal generative models represent important early steps toward this goal, but they suffer from two critical limitations: (i) restricted input formats that require highly structured descriptions (e.g., chemical formulas), and (ii) one-directional generation, where models can map text to crystal but cannot perform the inverse. These limitations prevent fully conversational workflows and hinder alignment with users' inherently ambiguous and evolving desiderata. We address these challenges with LapidaryEngine, the first model to support fully conversational crystal generation. LapidaryEngine accepts free-form natural-language requests and performs iterative refinement and editing in a dialogue-like manner. The key innovation is a pivot representation, a third, intermediate form that enables bidirectional translation between text and crystal structures despite the absence of direct paired datasets. Leveraging this pivot allows robust interpretation of user feedback and precise structural control. We demonstrate LapidaryEngine across diverse tasks, including insulator discovery, stability optimization, compositional modification, and structural editing, showcasing its ability to align generated materials with user intent in an interactive manner.
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。