Contextual Molecule Representation Learning from Chemical Reaction Knowledge

21 February 2024

Papers citing "Contextual Molecule Representation Learning from Chemical Reaction Knowledge"

7 / 7 papers shown

Title
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis Shikun Feng Jiaxin Zheng Yinjun Jia Yanwen Huang Fengfeng Zhou Wei-Ying Ma Yanyan Lan 27 0 0 13 Jun 2024
UniMAP: Universal SMILES-Graph Representation Learning Shikun Feng Lixin Yang Wei-Ying Ma Yanyan Lan OffRL 11 6 0 22 Oct 2023
Can Pre-trained Models Really Learn Better Molecular Representations for AI-aided Drug Discovery? Ziqiao Zhang Yatao Bian Ailin Xie Peng Han Long-Kai Huang Shuigeng Zhou 25 5 0 21 Aug 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 112 300 0 07 Oct 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin Burke 102 56 0 21 Sep 2021
Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks P. Schwaller Daniel Probst Alain C. Vaucher Vishnu H. Nair D. Kreutter Teodoro Laino J. Reymond 139 224 0 09 Dec 2020
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 162 1,766 0 02 Mar 2017