Generative and multimodal AI for materials prediction and design: Progress, challenges, and perspectives
Authors: Xianyuan Liu, Charles Anjah, Benjamin E. Jolly, Jonathon F. S. Markanday, Joshua Berry, Haolin Wang, Nicola A. Morley, Robert D. J. Oliver, +4 more
Organizations: School of Computer Science, University of Sheffield, Sheffield, UK · Centre for Machine Intelligence, University of Sheffield, Sheffield, UK · School of Chemical, Materials and Biological Engineering, University of Sheffield, Sheffield, UK · 4Henry Royce Institute, Royce Discovery Centre, University of Sheffield, Sheffield, UK · 5Materials Nexus Ltd., Salisbury House, Cambridge, UK · School of Mathematical and Physical Sciences, University of Sheffield, Sheffield, UK
Abstract
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.
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.
The current structure-centric paradigm in artificial intelligence (AI)-driven materials discovery, despite delivering thousands of candidate structures, is stalling at a critical barrier: the synthesizability gap. We argue that closing this gap demands a pivot to a synthesis-first paradigm in which executable synthesis protocols, not just atomic configurations, are treated as primary design variables. We outline a roadmap built on three pillars: (i) representing synthesis procedures as machine-readable protocols, (ii) deploying generative and inverse-design models to propose actionable reaction pathways and recipes, and (iii) integrating closed-loop optimisation to refine protocols against experimental realities and sustainability constraints. Framed in terms of the causal backbone P->X->y from protocol P to structure X and properties y, this perspective sets out methodological building blocks, standards needs and self-driving laboratory (SDL) integration strategies to accelerate reproducible, data-first materials discovery.
AI for materials science is a critical topic within AI for science, aiming to accelerate materials discovery and produce accurate property predictions. Bilayer 2D material stacking is essential for exploring new materials with novel functions and inherent phenomena, enabling the creation of new 2D bilayers for diverse real-world applications. Research on bilayer vdWs materials has made significant progress from experimental and computational perspectives. Various bilayer materials have been successfully synthe sized experimentally and the increasing utilization of high-throughput computing technology has con structed several computational two-dimensional materials databases. However, the use of AI to model bilayer stacking and predict new properties remains underexplored, necessitating further research studies. In this work, we propose a novel multimodal learning approach to study the interfaces between dissimilar materials that jointly enable new or multiple functions, and to predict new properties arising from the vertical integration (stacking) of different functional material layers under given configurations. Comprehensive experiments demonstrate the effectiveness and efficiency of our approach compared to baseline methods. Our code is available at https://github.com/AnVuong123/bimat ml.