Activity Cliff Prediction: Dataset and Benchmark

15 February 2023

Papers citing "Activity Cliff Prediction: Dataset and Benchmark"

5 / 5 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 34 0 0 13 Jun 2024
Contextual Molecule Representation Learning from Chemical Reaction Knowledge Han Tang Shikun Feng Bicheng Lin Yuyan Ni Jingjing Liu Wei-Ying Ma Yanyan Lan 27 2 0 21 Feb 2024
Lo-Hi: Practical ML Drug Discovery Benchmark Simon Steshin VLM 15 7 0 10 Oct 2023
Pre-training Molecular Graph Representation with 3D Geometry Shengchao Liu Hanchen Wang Weiyang Liu Joan Lasenby Hongyu Guo Jian Tang 126 302 0 07 Oct 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 181 1,778 0 02 Mar 2017