Molecular relaxation by reverse diffusion with time step prediction

16 April 2024

Papers citing "Molecular relaxation by reverse diffusion with time step prediction"

5 / 5 papers shown

Title
Geometric Latent Diffusion Models for 3D Molecule Generation Minkai Xu Alexander Powers R. Dror Stefano Ermon J. Leskovec DiffM AI4CE 45 131 0 02 May 2023
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 179 162 0 10 Sep 2021
Generating stable molecules using imitation and reinforcement learning S. A. Meldgaard Jonas Köhler H. L. Mortensen Mads-Peter V. Christiansen Frank Noé B. Hammer 147 13 0 11 Jul 2021
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 142 242 0 01 May 2021
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 188 1,218 0 08 Jan 2021