Reinforcement learning steers generative crystal design

Summary

Nature Machine Intelligence, Published online: 03 August 2026; doi:10.1038/s42256-026-01282-0 Generative machine learning methods have led to progress in crystal discovery, but cannot fully explore the space of material candidates that are both novel and useful. A reinforcement learning-based method steers candidate generation to these areas, enabling the design of novel functional materials.