Beyond MD17: the reactive xxMD dataset

22 August 2023

Papers citing "Beyond MD17: the reactive xxMD dataset"

3 / 3 papers shown

Title
Pushing the Limits of All-Atom Geometric Graph Neural Networks: Pre-Training, Scaling and Zero-Shot Transfer Zihan Pengmei Zhengyuan Shen Zichen Wang Marcus Collins Huzefa Rangwala AI4CE 11 2 0 29 Oct 2024
Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials Teddy Koker Keegan Quigley Eric Taw Kevin Tibbetts Lin Li 13 12 0 08 Dec 2023
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 183 1,218 0 08 Jan 2021