[2506.23971] UMA: A Family of Universal Models for Atoms

Computer Science > Machine Learning arXiv:2506.23971 (cs) [Submitted on 30 Jun 2025 (v1), last revised 4 Mar 2026 (this version, v2)] Title:UMA: A Family of Universal Models for Atoms Authors:Brandon M. Wood, Misko Dzamba, Xiang Fu, Meng Gao, Muhammed Shuaibi, Luis Barroso-Luque, Kareem Abdelmaqsoud, Vahe Gharakhanyan, John R. Kitchin, Daniel S. Levine, Kyle Michel, Anuroop Sriram, Taco Cohen, Abhishek Das, Ammar Rizvi, Sushree Jagriti Sahoo, Zachary W. Ulissi, C. Lawrence Zitnick View a PDF of the paper titled UMA: A Family of Universal Models for Atoms, by Brandon M. Wood and 17 other authors View PDF Abstract:The ability to quickly and accurately compute properties from atomic simulations is critical for advancing a large number of applications in chemistry and materials science including drug discovery, energy storage, and semiconductor manufacturing. To address this need, Meta FAIR presents a family of Universal Models for Atoms (UMA), designed to push the frontier of speed, accuracy, and generalization. UMA models are trained on half a billion unique 3D atomic structures (the largest training runs to date) by compiling data across multiple chemical domains, e.g. molecules, materials, and catalysts. We develop empirical scaling laws to help understand how to increase model capacity alongside dataset size to achieve the best accuracy. The UMA small and medium models utilize a novel architectural design we refer to as mixture of linear experts that enables increasing mo...