Self-focusing virtual screening with active design space pruning

Self-focusing virtual screening with active design space pruning

3 May 2022

Joseph A. Morrone

Edward O. Pyzer-Knapp

Connor W. Coley

Papers citing "Self-focusing virtual screening with active design space pruning"

9 / 9 papers shown

Title
Understanding active learning of molecular docking and its applications Jeonghyeon Kim Juno Nam Seongok Ryu 24 0 0 14 Jun 2024
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores Álvaro Ciudad Adrián Morales-Pastor Laura Malo Isaac Filella-Merce Víctor Guallar Alexis Molina 40 0 0 13 Jun 2024
Pareto Optimization to Accelerate Multi-Objective Virtual Screening Jenna C. Fromer David E. Graff Connor W. Coley 15 7 0 16 Oct 2023
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening Zhonglin Cao Simone Sciabola Ye Wang 17 1 0 20 Sep 2023
GAUCHE: A Library for Gaussian Processes in Chemistry Ryan-Rhys Griffiths Leo Klarner Henry B. Moss Aditya Ravuri Sang T. Truong ... A. Lee Bingqing Cheng Alán Aspuru-Guzik P. Schwaller Jian Tang GP 9 40 0 06 Dec 2022
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS Gary Tom Riley J. Hickman Aniket N. Zinzuwadia A. Mohajeri Benjamín Sánchez-Lengeling A. Aspuru‐Guzik 6 16 0 03 Dec 2022
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design Miguel García-Ortegón G. Simm Austin Tripp José Miguel Hernández-Lobato A. Bender S. Bacallado 24 73 0 29 Oct 2021
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 67 139 0 13 Dec 2020
Bayesian Multi-Scale Optimistic Optimization Ziyun Wang B. Shakibi L. Jin Nando de Freitas 68 95 0 27 Feb 2014