Is the Gaussian process for optimization of molecules included in the repository?

aspuru-guzik-group / chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

Apache License 2.0

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Is the Gaussian process for optimization of molecules included in the repository? #32

Open hcji opened 3 years ago

hcji commented 3 years ago

Hi,

I have read your paper and think it is a wonderful work. In your paper, it referred a Gaussian process can be used in the latent space for optimizing the molecule for a specific property? Is there an example for this? Thank you

sgbaird commented 2 years ago

@hcji https://github.com/Ryan-Rhys/Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design