May the Force be with You: Unified Force-Centric Pre-Training for 3D
Molecular Conformations

May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations

24 August 2023

Rui Feng

Papers citing "May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations"

16 / 16 papers shown

Title
PolyConf: Unlocking Polymer Conformation Generation through Hierarchical Generative Models Fanmeng Wang Wentao Guo Qi Ou Hongshuai Wang Haitao Lin Hongteng Xu Zhifeng Gao AI4CE 79 2 0 11 Apr 2025
Supervised Pretraining for Molecular Force Fields and Properties Prediction Xiang Gao Weihao Gao Wen Xiao Zhirui Wang Chong Wang Liang Xiang AI4CE 57 9 0 23 Nov 2022
Pre-training via Denoising for Molecular Property Prediction Sheheryar Zaidi Michael Schaarschmidt James Martens Hyunjik Kim Yee Whye Teh Alvaro Sanchez-Gonzalez Peter W. Battaglia Razvan Pascanu Jonathan Godwin DiffM AI4CE 87 126 0 31 May 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 72 195 0 05 Feb 2022
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond Jonathan Godwin Michael Schaarschmidt Alex Gaunt Alvaro Sanchez-Gonzalez Yulia Rubanova Petar Velivcković J. Kirkpatrick Peter W. Battaglia 71 60 0 15 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 83 457 0 02 Jun 2021
Learning Gradient Fields for Molecular Conformation Generation Chence Shi Shitong Luo Minkai Xu Jian Tang DiffM AI4CE 70 215 0 09 May 2021
OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs Weihua Hu Matthias Fey Hongyu Ren Maho Nakata Yuxiao Dong J. Leskovec AI4CE 63 411 0 17 Mar 2021
E(n) Equivariant Graph Neural Networks Victor Garcia Satorras Emiel Hoogeboom Max Welling 100 1,019 0 19 Feb 2021
Score-Based Generative Modeling through Stochastic Differential Equations Yang Song Jascha Narain Sohl-Dickstein Diederik P. Kingma Abhishek Kumar Stefano Ermon Ben Poole DiffM SyDa 325 6,444 0 26 Nov 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 97 910 0 14 Oct 2020
SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks F. Fuchs Daniel E. Worrall Volker Fischer Max Welling 3DPC 151 692 0 18 Jun 2020
Open Graph Benchmark: Datasets for Machine Learning on Graphs Weihua Hu Matthias Fey Marinka Zitnik Yuxiao Dong Hongyu Ren Bowen Liu Michele Catasta J. Leskovec 301 2,728 0 02 May 2020
Directional Message Passing for Molecular Graphs Johannes Klicpera Janek Groß Stephan Günnemann 120 871 0 06 Mar 2020
Generative Modeling by Estimating Gradients of the Data Distribution Yang Song Stefano Ermon SyDa DiffM 228 3,893 0 12 Jul 2019
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 83 969 0 22 Feb 2018