Supervised Pretraining for Molecular Force Fields and Properties
Prediction

Supervised Pretraining for Molecular Force Fields and Properties Prediction

23 November 2022

Papers citing "Supervised Pretraining for Molecular Force Fields and Properties Prediction"

9 / 9 papers shown

Title
Transfer Learning for Molecular Property Predictions from Small Data Sets Thorren Kirschbaum A. Bande AI4CE 24 1 0 20 Apr 2024
Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey Taojie Kuang Pengfei Liu Zhixiang Ren AI4CE 44 1 0 11 Feb 2024
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations Rui Feng Qi Zhu Huan Tran Binghong Chen Aubrey Toland R. Ramprasad Chao Zhang AI4CE 28 9 0 24 Aug 2023
Transfer learning for chemically accurate interatomic neural network potentials Viktor Zaverkin David Holzmüller Luca Bonfirraro Johannes Kastner 23 24 0 07 Dec 2022
Synthetic data enable experiments in atomistic machine learning John L A Gardner Z. Beaulieu Volker L. Deringer 31 6 0 29 Nov 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 117 302 0 07 Oct 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 203 1,238 0 08 Jan 2021
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 169 1,775 0 02 Mar 2017
ImageNet Large Scale Visual Recognition Challenge Olga Russakovsky Jia Deng Hao Su J. Krause S. Satheesh ... A. Karpathy A. Khosla Michael S. Bernstein Alexander C. Berg Li Fei-Fei VLM ObjD 296 39,194 0 01 Sep 2014