Bayesian Optimization over multiple experimental fidelities accelerates automated discovery of drug molecules

This repository contains all of the data and code associated with the publication "Bayesian Optimization over multiple experimental fidelities accelerates automated discovery of drug molecules" Data includes model training data, MF-BO model predictions, automated platform control, automatically generated HPLC data, and chem

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2024-10-23
DOI
https://doi.org/10.5281/zenodo.13983041
Primary Topic
Computational Drug Discovery Methods
Type
article
Field-Weighted Citation Impact
0.00
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article

Bayesian Optimization over multiple experimental fidelities accelerates automated discovery of drug molecules

Zenodo (CERN European Organization for Nuclear Research)
Computational Drug Discovery Methods
article

Bayesian Optimization over multiple experimental fidelities accelerates automated discovery of drug molecules

article en

Abstract

This repository contains all of the data and code associated with the publication "Bayesian Optimization over multiple experimental fidelities accelerates automated discovery of drug molecules" Data includes model training data, MF-BO model predictions, automated platform control, automatically generated HPLC data, and chem

Zenodo (CERN European Organization for Nuclear Research)
Massachusetts Institute of Technology (US)
Partnerships for the goals
Openalex Percentile: Top 57%
Computational Drug Discovery Methods
DOIOpen Access PDFOpenAlex
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Bayesian Optimization over multiple experimental fidelities accelerates automated discovery of drug molecules · Zenodo (CERN European Organization for Nuclear Research) (2024) | TGRS Research Map | TGRS