MACS: Multi-Agent Reinforcement Learning for Optimization of Crystal Structures

Elena Zamaraeva, Christopher Collins, George Darling, Matthew S Dyer, Bei Peng, Rahul Savani, Dmytro Antypov, Vladimir Gusev, Judith Clymo, Paul Spirakis, Matthew Rosseinsky

Advances in Neural Information Processing Systems 38 (NeurIPS 2025) Main Conference Track

Geometry optimization of atomic structures is a common and crucial task in computational chemistry and materials design. Following the learning to optimize paradigm, we propose a new multi-agent reinforcement learning method called Multi-Agent Crystal Structure optimization (MACS) to address the problem of periodic crystal structure optimization. MACS treats geometry optimization as a partially observable Markov game in which atoms are agents that adjust their positions to collectively discover a stable configuration. We train MACS across various compositions of reported crystalline materials to obtain a policy that successfully optimizes structures from the training compositions as well as structures of larger sizes and unseen compositions, confirming its excellent scalability and zero-shot transferability. We benchmark our approach against a broad range of state-of-the-art optimization methods and demonstrate that MACS optimizes periodic crystal structures significantly faster, with fewer energy calculations, and the lowest failure rate.