MoleculeCLA: Rethinking Molecular Benchmark via Computational
Ligand-Target Binding Analysis

MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis

13 June 2024

Wei-Ying Ma

Yanyan Lan

Papers citing "MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis"

5 / 5 papers shown

Title
Contextual Molecule Representation Learning from Chemical Reaction Knowledge Han Tang Shikun Feng Bicheng Lin Yuyan Ni Jingjing Liu Wei-Ying Ma Yanyan Lan 98 2 0 21 Feb 2024
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 85 124 0 31 May 2022
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 152 312 0 07 Oct 2021
Chemical-Reaction-Aware Molecule Representation Learning Hongwei Wang Weijian Li Xiaomeng Jin Kyunghyun Cho Heng Ji Jiawei Han Martin D. Burke 122 59 0 21 Sep 2021
ATOM3D: Tasks On Molecules in Three Dimensions Raphael J. L. Townshend M. Vögele Patricia Suriana Alexander Derry Alexander Powers ... Brandon M. Anderson Stephan Eismann Risi Kondor Russ Altman R. Dror AI4CE 52 121 0 07 Dec 2020