Scaling the leading accuracy of deep equivariant models to biomolecular
simulations of realistic size

Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size

20 April 2023

Albert Musaelian

Simon L. Batzner

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Papers citing "Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size"

13 / 13 papers shown

Title
A practical guide to machine learning interatomic potentials -- Status and future Ryan Jacobs D. Morgan Siamak Attarian Jun Meng Chen Shen ... K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood 93 7 0 12 Mar 2025
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 47 47 0 17 Nov 2022
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni De Fabritiis T. Markland 93 111 0 21 Sep 2022
e3nn: Euclidean Neural Networks Mario Geiger Tess E. Smidt 75 184 0 18 Jul 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 87 485 0 15 Jun 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 68 18 0 17 May 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 95 457 0 11 Apr 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 91 196 0 05 Feb 2022
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 191 255 0 01 May 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 113 1,020 0 19 Feb 2021
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 110 541 0 05 Feb 2021
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 79 324 0 28 Nov 2020
Cormorant: Covariant Molecular Neural Networks Brandon M. Anderson Truong-Son Hy Risi Kondor 99 425 0 06 Jun 2019