Title
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Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate? Kangyu Zheng Yingzhou Lu Zaixi Zhang Zhongwei Wan Yao Ma Marinka Zitnik Tianfan Fu ELM 14 6 0 04 Jun 2024
Enhancing Molecular Property Prediction via Mixture of Collaborative Experts Xu Yao Shuang Liang Songqiao Han Hailiang Huang 6 4 0 06 Dec 2023
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ADBench: Anomaly Detection Benchmark Songqiao Han Xiyang Hu Hailiang Huang Mingqi Jiang Yue Zhao OOD 14 293 0 19 Jun 2022
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 62 139 0 13 Dec 2020
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models Daniil Polykovskiy Alexander Zhebrak Benjamín Sánchez-Lengeling Sergey Golovanov Oktai Tatanov ... Simon Johansson Hongming Chen Sergey I. Nikolenko Alán Aspuru-Guzik Alex Zhavoronkov ELM 151 628 0 29 Nov 2018
Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation Jiaxuan You Bowen Liu Rex Ying Vijay S. Pande J. Leskovec GNN 181 878 0 07 Jun 2018
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 152 1,748 0 02 Mar 2017