arXiv:2606.02507cond-mat.mtrl-scics.ET2026-06综述

用生成模型和闭环流程,让材料设计从试错转向精准定制。

Towards Automated Discovery: A Review of Generative Models, Multimodal Learning and Closed-Loop Workflows in Inverse Materials Design

  • 用生成模型学习化学结构先验,可控生成晶体结构
  • 提出九级可信度阶梯,确保发现结果可验证
  • 适合材料科学与人工智能交叉研究者参考

逆向材料设计正从正向预测转向针对物理约束下满足目标的候选材料定向提出。本文综述了晶体结构生成模型、多模态学习及闭环设计流程在晶态固体中的进展。我们考察生成模型如何从数据库中学习化学-结构先验,实现周期性结构的可控采样,比较了变分自编码器、归一化流、自回归模型和扩散模型。在各类模型中,分析可行性约束与物理先验如何融入表示、训练目标、采样引导、筛选与弛豫过程。还讨论了结合晶体结构、热力学与电子信息、显微、光谱、制备上下文及科学文本的多模态学习以构建材料表征。整合条件生成与潜在空间优化、贝叶斯优化、强化学习及主动学习的逆向设计策略亦被探讨。文中指出常见失败模式:代理模型滥用、多样性坍缩、分布偏移及稳定性-可合成性差距,并提出基于有效性、新颖性、唯一性、稳定性与成本的评估体系。为支持可信声明,定义九级发现可信度阶梯,建议最低报告标准:声明匹配容差与数据库快照;分离报告唯一性、训练集记忆与外部重发现;新颖性作为连续距离分布;能量距布里渊区分布(含功能版本);弛豫存活率与动力学稳定性率;每可信命中点的验证成本。无上述披露的“头号有效性”或S.U.N.率应视为无信息量。

原文摘要 · Abstract (English)

Inverse materials design is shifting materials discovery from forward prediction toward targeted proposal of candidates that satisfy objectives under physical constraints. Here, we review advances in generative crystal structure modeling, multimodal learning, and closed-loop design pipelines for crystalline solids. We survey how generators learn chemical-structural priors from databases to enable controllable sampling of periodic structures, comparing variational autoencoders, normalizing flows, autoregressive models, and diffusion models. Across these families, we examine where feasibility constraints and physical priors enter, from representations and training objectives to sampling-time guidance, screening, and relaxation. We also discuss multimodal learning combining crystal structures, thermodynamic and electronic information, microscopy, spectroscopy, processing context, and scientific text to construct materials representations. Inverse-design strategies integrating conditional generation with latent optimization, Bayesian optimization, reinforcement learning, and active learning are also examined. We highlight recurring failure modes, including surrogate exploitation, diversity collapse, distribution shift, and the stability-synthesizability gap, and outline evaluation based on validity, novelty, uniqueness, stability, and cost. To support credible claims, we define a nine-rung discovery-credibility ladder and propose a minimum reporting standard: declared matching tolerances and database snapshots; separate reporting of uniqueness, training-set memorization, and external rediscovery; novelty as a continuous distance distribution; energy-above-hull distributions with functional and hull version; relaxation-survival and dynamical stability rates; and validation cost per credible hit. Headline validity or S.U.N. rates without these disclosures should be treated as uninformative.

逆向设计生成模型材料科学多模态学习

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