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Accelerating high-throughput virtual screening through molecular
  pool-based active learning

Accelerating high-throughput virtual screening through molecular pool-based active learning

13 December 2020
David E. Graff
E. Shakhnovich
Connor W. Coley
ArXivPDFHTML

Papers citing "Accelerating high-throughput virtual screening through molecular pool-based active learning"

11 / 11 papers shown
Title
GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization
GOLLuM: Gaussian Process Optimized LLMs -- Reframing LLM Finetuning through Bayesian Optimization
Bojana Ranković
P. Schwaller
BDL
65
0
0
08 Apr 2025
Efficient Biological Data Acquisition through Inference Set Design
Efficient Biological Data Acquisition through Inference Set Design
Ihor Neporozhnii
Julien Roy
Emmanuel Bengio
Jason Hartford
36
0
0
25 Oct 2024
Batched Bayesian optimization by maximizing the probability of including the optimum
Batched Bayesian optimization by maximizing the probability of including the optimum
Jenna C. Fromer
Runzhong Wang
Mrunali Manjrekar
Austin Tripp
José Miguel Hernández-Lobato
Connor W. Coley
37
0
0
08 Oct 2024
Generative Flows on Synthetic Pathway for Drug Design
Generative Flows on Synthetic Pathway for Drug Design
Seonghwan Seo
Minsu Kim
Tony Shen
Martin Ester
Jinkyoo Park
Sungsoo Ahn
Woo Youn Kim
35
2
0
06 Oct 2024
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Efficient Evolutionary Search Over Chemical Space with Large Language Models
Haorui Wang
Marta Skreta
C. Ser
Wenhao Gao
Lingkai Kong
...
Yanqiao Zhu
Yuanqi Du
Alán Aspuru-Guzik
Kirill Neklyudov
Chao Zhang
37
10
0
23 Jun 2024
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
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
22
6
0
04 Jun 2024
Pareto Optimization to Accelerate Multi-Objective Virtual Screening
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
Large-scale Pretraining Improves Sample Efficiency of Active Learning based Molecule Virtual Screening
Zhonglin Cao
Simone Sciabola
Ye Wang
19
1
0
20 Sep 2023
Self-focusing virtual screening with active design space pruning
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
19
24
0
03 May 2022
A Review on Parallel Virtual Screening Softwares for High Performance
  Computers
A Review on Parallel Virtual Screening Softwares for High Performance Computers
N. A. Murugan
Artur Podobas
Davide Gadioli
Emanuele Vitali
G. Palermo
Stefano Markidis
14
32
0
30 Nov 2021
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug
  Discovery and Development
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
Kexin Huang
Tianfan Fu
Wenhao Gao
Yue Zhao
Yusuf Roohani
J. Leskovec
Connor W. Coley
Cao Xiao
Jimeng Sun
Marinka Zitnik
OOD
LM&MA
19
258
0
18 Feb 2021
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