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Optimising chemical reactions using machine learningpura
Clean chemical data quicklymultitask
Accelerating Bayesian reaction optimization with limited dataprotodeboronation-prediction
Algorithmic prediction of protodeboronation rate with pH (published!)pHbot
General "physics-informed" ML-driven pH adjustment robotImpurity-Project
Contains developing code base for predicting impurities.PEEGO
Point Exchange Efficient Global Optimisation (PEEGO) algorithm. This repository is associated to the paper "Computer-aided Design of Formulated Products: a Bridge Design of Experiments for Ingredient Selection" .centripeta
Code for the paper "Optimisation of formulations using robotic experiments driven by machine learning DoE"hte-ml
pistachio-python
Unofficial python SDK for the Pistachio databasechemical-parameter-sharing
A meta learning approach to reaction condition prediction using the implications of named reactionsbo_mixed
This is multi-objective Bayesian optimisation using qEHVI for reaction optimisationLove Open Source and this site? Check out how you can help us