用多模态AI设计可实验实现的新材料,需突破数据与评价瓶颈。
Generative and multimodal AI for materials prediction and design: Progress, challenges, and perspectives

- 构建材料属性层级,区分结构、物理与应用层面的创新
- 现有数据集中于成分与理想结构,缺乏加工与表征等多模态证据
- 呼吁建立统一数据标准与可行性优先的生成模型评价体系
人工智能正加速材料预测与设计,通过高效探索化学与结构空间推动新材料发现。然而,材料创新需兼顾化学合理性、结构独特性、性能相关性及实验可实现性,使AI宣称的创新难以验证。本文提出从本征(成分决定)到外在(工艺依赖)的材料属性层级框架,厘清应用场景约束,并区分结构、物理与部署层面的创新类型。该框架揭示当前多模态数据仍主要集中于化学成分与理想化结构,而加工、测试与表征等异质模态数据稀疏且整合不足,制约了对物理与部署层面创新的支持。同时指出,现有基准主要基于计算标签和代理新颖性指标,存在局限。亟需建立全社区数据采集标准、模态对齐机制与证据融合方法,以支持过程感知的多模态建模、可行性优先的生成模型及部署导向的评估体系,确保生成式与多模态AI能够设计出具备可验证科学与实际新颖性的实验可实现材料。
原文摘要 · Abstract (English)
Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery. However, novelty in materials discovery encompasses chemical plausibility, structural distinctiveness, property relevance and experimental realisability, making AI-driven novelty claims difficult to substantiate. We introduce a materials property hierarchy, from intrinsic, composition-determined properties to extrinsic, processing-dependent performance, to clarify deployment constraints and distinguish structural, physical and deployment novelty. This framework motivates an evidence-based view of multimodal materials data spanning chemical composition, microstructure, processing, and testing and characterisation, showing that current evidence remains concentrated in composition and idealised structure while heterogeneous, under-represented and weakly integrated modalities limit support for physical and deployment novelty. It also highlights the limitations of benchmarks based mainly on computational labels and proxy novelty criteria. Community-wide standards for data collection, modality alignment and evidence synthesis are needed to support multimodal data construction, process-aware multimodal modelling, feasibility-first generative modelling and deployment-aware benchmarking, so that generative and multimodal AI can design experimentally realisable materials with defensible scientific and practical novelty.
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