Lo-Hi: Practical ML Drug Discovery Benchmark

10 October 2023

Papers citing "Lo-Hi: Practical ML Drug Discovery Benchmark"

13 / 13 papers shown

Title
Learning Subpocket Prototypes for Generalizable Structure-based Drug Design Zaixin Zhang Qi Liu 64 37 0 22 May 2023
GOOD: A Graph Out-of-Distribution Benchmark Shurui Gui Xiner Li Limei Wang Shuiwang Ji OOD 85 123 0 16 Jun 2022
Exploring Chemical Space with Score-based Out-of-distribution Generation Seul Lee Jaehyeong Jo Sung Ju Hwang OODD 109 80 0 06 Jun 2022
DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations Yuanfeng Ji Lu Zhang Jiaxiang Wu Bing Wu Long-Kai Huang ... Ping Luo Shuigeng Zhou Junzhou Huang Peilin Zhao Yatao Bian OOD 126 75 0 24 Jan 2022
Scaffold-constrained molecular generation Maxime Langevin H. Minoux M. Levesque M. Bianciotto 91 49 0 15 Sep 2020
Improving Reproducibility in Machine Learning Research (A Report from the NeurIPS 2019 Reproducibility Program) Joelle Pineau Philippe Vincent-Lamarre Koustuv Sinha V. Larivière A. Beygelzimer Florence dÁlché-Buc E. Fox Hugo Larochelle 89 361 0 27 Mar 2020
SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery Shion Honda Shoi Shi H. Ueda MedIm 78 175 0 12 Nov 2019
Analyzing Learned Molecular Representations for Property Prediction Kevin Kaichuang Yang Kyle Swanson Wengong Jin Connor W. Coley Philipp Eiden ... Andrew Palmer Volker Settels Tommi Jaakkola K. Jensen Regina Barzilay 111 1,327 0 02 Apr 2019
Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation Hyeoncheol Cho I. Choi 72 56 0 24 Nov 2018
GuacaMol: Benchmarking Models for De Novo Molecular Design Nathan Brown Marco Fiscato Marwin H. S. Segler Alain C. Vaucher ELM 121 713 0 22 Nov 2018
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 359 1,371 0 12 Feb 2018
Are GANs Created Equal? A Large-Scale Study Mario Lucic Karol Kurach Marcin Michalski Sylvain Gelly Olivier Bousquet EGVM 106 1,013 0 28 Nov 2017
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 343 1,839 0 02 Mar 2017