arXiv:2606.07712cond-mat.mtrl-scics.AI2026-06被引 1

用统一模型同时解决材料结构生成与性质预测,性能媲美专业模型。

MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science

论文配图:MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science
图 1 · 摘自论文原文
  • 融合结构-活性知识与物理反馈,构建统一生成框架
  • 在能量、模量、带隙预测上误差最低,超越专用模型
  • 仅用21个样本实现高精度磁化密度条件生成,适合小样本场景

AI驱动的晶体材料科学研究长期依赖针对特定任务设计的窄模型——图神经网络用于性质预测,扩散与流匹配模型用于结构生成。这些模型虽在各自领域表现优异,却无法作为跨任务通用基础。生成式大语言模型提供新范式:可将结构表示、定量预测与结构-活性推理统一于单一模型中,但材料界尚未实现此范式在性能上与专业模型比肩。本文提出MatMind,一个专为晶体材料科学设计的生成型基础模型,通过渐进式训练框架协同激活结构-活性知识与物理信息反馈:包括结构-活性知识注入、双头架构联合训练语言推理与数值回归,以及基于稳定性、新颖性与结构多样性的多目标物理感知强化学习。在三类任务中,MatMind在能量以上布里渊区、体模量和带隙预测上达到最低平均绝对误差,优于专用于这些任务的图神经网络;无条件晶体生成的S.U.N.率达到65.3%;在仅有21个正样本的磁化密度条件生成任务中,实现可比提升。该模型在保持单一架构的同时,在各自领域超越或匹敌专业模型,证明基于LLM的范式可成为未来晶体材料科学的可行骨干。

原文摘要 · Abstract (English)

Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems. Generative large language models offer a fundamentally different paradigm, in which structural representation, quantitative prediction, and structure-activity reasoning can be unified within one model, but the materials community has yet to see this paradigm realized at a level competitive with established narrow specialists. Here we present MatMind, a generative foundation model purpose-built for crystal materials science under this paradigm, developed through the coordinated activation of structure-activity knowledge and physics-informed feedback within a progressive training framework -- combining structure-activity knowledge injection, a dual-head architecture that jointly trains language reasoning and numerical regression in a shared representation space, and multi-objective physics-informed reinforcement learning over stability, novelty, and structural diversity. Across three task families, MatMind attains the lowest mean absolute error on energy above hull, bulk modulus, and band gap -- surpassing graph neural network predictors purpose-built for these tasks -- reaches an S.U.N. rate of 65.3% on unconditional crystal generation, and achieves a comparable multiplicative improvement on magnetization-density-conditioned generation, where only 21 positive samples exist within over 600000 training entries. By matching or surpassing narrow specialists on their own ground while operating within a single unified model, MatMind shows that the LLM-based paradigm can serve as a viable backbone for crystal materials science going forward.

材料生成生成模型大模型小样本

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