Generative Coarse-Graining of Molecular Conformations

Generative Coarse-Graining of Molecular Conformations

28 January 2022

Benjamin Kurt Miller

Jian Tang

Rafael Gómez-Bombarelli

Papers citing "Generative Coarse-Graining of Molecular Conformations"

8 / 8 papers shown

Title
Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework Without Data Maximilian Stupp P. S. Koutsourelakis 40 0 0 29 Apr 2025
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces Michael S. Jones Kirill Shmilovich Andrew L. Ferguson DiffM 27 12 0 23 Jul 2023
On the Relationships between Graph Neural Networks for the Simulation of Physical Systems and Classical Numerical Methods Artur P. Toshev Ludger Paehler A. Panizza Nikolaus A. Adams AI4CE PINN 11 5 0 31 Mar 2023
e3nn: Euclidean Neural Networks Mario Geiger Tess E. Smidt 26 173 0 18 Jul 2022
MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du Tianfan Fu Jimeng Sun Shengchao Liu AI4CE 23 86 0 28 Mar 2022
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 190 1,232 0 08 Jan 2021
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni de Fabritiis Frank Noé C. Clementi AI4CE 29 158 0 22 Jul 2020
PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation C. Qi Hao Su Kaichun Mo Leonidas J. Guibas 3DH 3DPC 3DV PINN 222 14,087 0 02 Dec 2016