Ryan-Rhys Griffiths

Results 4 repositories owned by Ryan-Rhys Griffiths

Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml/2019/sc/c9sc04026a

FlowMO

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Library for training Gaussian Processes on Molecules

Heteroscedastic-BO

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Heteroscedastic Bayesian Optimisation in Numpy

The-Photoswitch-Dataset

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Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://arxiv.org/abs/2008.03226