Today, w/ Andrew Ferguson's group at @UChiPritzker: we're able to simulate entire enzyme systems with explicit solvent (O(100k) atoms) at near-quantum accuracy, matching real experimental measurements for enzyme activity. ~1,000x faster than SOTA QM/MM.

Speed made it possible. Working w/ the @PyTorch team, 3ns/day for 1,000 atoms on one H200 GPU node, plus distributed inference that scales to any GPU count. Paper: arxiv.org/abs/2609.09293 We’re releasing it in our codebase today: github.com/facebookresearch/…

Open Molecules 2025 just got even better! We’re pleased to announce today that we significantly expanded OMol25 with 40M new datapoints. We also present our collaboration with Lawrence Livermore National Lab and Lawrence Berkeley National Lab on the Open Polymer 2026 dataset.

Open Polymers 2026 (OPoly26) features over 6M DFT calculations on systems up to 360 atoms. These feature a variety of traditional polymers, copolymers, polymer electrolytes, optical polymers, peptoids, other large macromolecules like lipids, and more!

The new OMol data covers more heavy main-group chemistry, main group clusters (e.g. polyhedral boranes), intermediate spin metal complexes, ionized small molecules, exotic protonation states, and multi-molecular organic clusters. We dramatically improve on redox calcs.