Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening

20 September 2023

Papers citing "Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening"

4 / 4 papers shown

Title
Analysis of Atom-level pretraining with Quantum Mechanics (QM) data for Graph Neural Networks Molecular property models Jose A. Arjona-Medina Ramil I. Nugmanov AI4CE 21 1 0 23 May 2024
Active Learning and Bayesian Optimization: a Unified Perspective to Learn with a Goal Francesco Di Fiore Michela Nardelli L. Mainini 20 22 0 02 Mar 2023
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast Yuyang Wang Rishikesh Magar Chen Liang A. Farimani 38 78 0 18 Feb 2022
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 76 139 0 13 Dec 2020