Allegro architecture for scalable, strictly-local equivariant models.
Papers
High-performance training and inference for deep equivariant interatomic potentials
Chuin Wei Tan, Marc L. Descoteaux, Mit Kotak, Gabriel de Miranda Nascimento, Seán R. Kavanagh, Laura Zichi, Menghang Wang, Aadit Saluja, Yizhong R. Hu, Tess Smidt, Anders Johansson, William C. Witt, Boris Kozinsky, Albert Musaelian
April 22, 2025
Learning local equivariant representations for large-scale atomistic dynamics
Albert Musaelian, Simon Batzner, Anders Johansson, Lixin Sun, Cameron J. Owen, Mordechai Kornbluth, Boris Kozinsky
February 3, 2023
Scaling the Leading Accuracy of Deep Equivariant Models to Biomolecular Simulations of Realistic Size
Albert Musaelian, Anders Johansson, Simon Batzner, Boris Kozinsky
November 1, 2023