Pareto Optimization to Accelerate Multi-Objective Virtual Screening

16 October 2023

Papers citing "Pareto Optimization to Accelerate Multi-Objective Virtual Screening"

9 / 9 papers shown

Title
Discovering Many Diverse Solutions with Bayesian Optimization Natalie Maus Kaiwen Wu David Eriksson Jacob R. Gardner 57 25 0 20 Oct 2022
New Paradigms for Exploiting Parallel Experiments in Bayesian Optimization Leonardo D. González Victor M. Zavala 64 22 0 03 Oct 2022
Self-focusing virtual screening with active design space pruning David E. Graff Matteo Aldeghi Joseph A. Morrone K. E. Jordan Edward O. Pyzer-Knapp Connor W. Coley 60 25 0 03 May 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 86 82 0 29 Oct 2021
Batch Active Learning at Scale Gui Citovsky Giulia DeSalvo Claudio Gentile Lazaros Karydas Anand Rajagopalan Afshin Rostamizadeh Sanjiv Kumar 62 154 0 29 Jul 2021
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction Lior Hirschfeld Kyle Swanson Kevin Kaichuang Yang Regina Barzilay Connor W. Coley 77 191 0 20 May 2020
BatchBALD: Efficient and Diverse Batch Acquisition for Deep Bayesian Active Learning Andreas Kirsch Joost R. van Amersfoort Y. Gal FedML 87 627 0 19 Jun 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 104 1,317 0 02 Apr 2019
Less is more: sampling chemical space with active learning Justin S. Smith B. Nebgen Nicholas Lubbers Olexandr Isayev A. Roitberg 57 616 0 28 Jan 2018