arxivcond-mat.mtrl-scics.AIcs.LG2026-07-22
Generative and multimodal AI for materials prediction and design: Progress, challenges, and perspectives
Xianyuan Liu, Charles Anjah, Benjamin E. Jolly, Jonathon F. S. Markanday, Joshua Berry, Haolin Wang, et al.
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, stru…