choderalab / pinot

Probabilistic Inference for NOvel Therapeutics
MIT License
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Biophysically challenged #108

Closed karalets closed 3 years ago

karalets commented 3 years ago

I had to update a variety of files in our codebase here and am adding two variants for how to implement the biophysical model.

My suggestion is to use the version that lives in gaussian_process_regressors.py and inherits from the GPs, and then is a plug-in replacement to variational GP.

I also edited net to use this.

For a demo on how to use this please look into scripts/biophysical/biophysical_test.py

Imho we can now train with this and I can now design the acquisition function based on this, as I also implemented sampling from deltaG.

Note: sampling from deltaG is done in a hacky way within net currently, as the overall structure of out models is suboptimal to do this optimally on short notice.

My pitch is to use this now to get our results and then reorganize post-deadline, so keep that in mind when reviewing.

lgtm-com[bot] commented 3 years ago

This pull request introduces 9 alerts when merging 1b7041e53fc124c290a1f6f28d68a79d7549f5ae into b38b3e9a42ea06992829e9b127b83cd0ae32652b - view on LGTM.com

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lgtm-com[bot] commented 3 years ago

This pull request introduces 9 alerts when merging 57f2e034baefd800908602c88d5f5c57115c08e6 into d647d7b91439d6192b42939cdfb4c7e98f9e25b1 - view on LGTM.com

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lgtm-com[bot] commented 3 years ago

This pull request introduces 9 alerts when merging 1964f7be84273036291c42681589442837b8f9cf into 22730ea548fa3f9a3b8fdeb49325ef802d9a1fbc - view on LGTM.com

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