Skip to content
/ edbo Public

Experimental Design via Bayesian Optimization

License

MIT, MIT licenses found

Licenses found

MIT
LICENSE
MIT
LICENSE.txt
Notifications You must be signed in to change notification settings

b-shields/edbo

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

70 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

edbo

Experimental Design via Bayesian Optimization: edbo is a practical implementation of Bayesian optimization for chemical synthesis.

Reference: Shields, Benjamin J.; Stevens, Jason; Li, Jun; Parasram, Marvin; Damani, Farhan, Janey, Jacob; Adams, Ryan P.; Doyle, Abigail G. "Bayesian Reaction Optimization as A Tool for Chemical Synthesis" Manuscript Accepted.

Documentation: https://b-shields.github.io/edbo/index.html

Installation

(0) Create anaconda environment

conda create --name edbo python=3.7.5

(1) Install rdkit, Mordred, and PyTorch

conda activate edbo
conda install -c rdkit rdkit
conda install -c rdkit -c mordred-descriptor mordred
conda install -c pytorch pytorch=1.3.1

(2) Install EDBO

pip install edbo

Running Notebooks

conda install jupyterlab

About

Experimental Design via Bayesian Optimization

Resources

License

MIT, MIT licenses found

Licenses found

MIT
LICENSE
MIT
LICENSE.txt

Stars

Watchers

Forks

Packages

No packages published