Open Molecules 2025 and Meta’s Universal Model for Atoms: Design at the Atomic Scale | AI at Meta

Summary

We’re excited to release a new Density Functional Theory (DFT) dataset, Open Molecules 2025 (OMol25), that extends the family of Meta’s open science simulation datasets—which include Open Catalyst 2020-2022, Open DAC 2023, and Open Materials 2024—to molecular chemistry. Foundational quantum chemistry methods like DFT can be used to predict properties of molecules and materials at the atomic-level scale, especially in complex scenarios where chemical bonds are breaking and forming. We’re also sharing Meta’s Universal Model for Atoms (UMA), a machine learning interatomic potential that sets new standards for modeling the…