Gp debug#3

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yuanqing-wang wants to merge 80 commits intoyuanqing-wang:mainfrom

choderalab:gp_debug

Commits on Feb 5, 2022

Adding pIC50 dataset.
miretchin
committed

Commits on Feb 6, 2022

Commits on Feb 11, 2022

New data structure that has a more flexible atch and iew for use in multi-output training loops.
miretchin
committed

Commits on Feb 15, 2022

Adding a little interactive playground for understanding use-cases of our new Molecule data structure.
miretchin
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Generalized the Point object into a Molecule object.
miretchin
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Commits on Feb 16, 2022

Commits on Feb 17, 2022

Commits on Feb 18, 2022

Added tests that pass.
miretchin
committed

Commits on Feb 19, 2022

Commits on Feb 20, 2022

Commits on Feb 22, 2022

Commits on Mar 26, 2022

Commits on Mar 28, 2022

Fixed the training loop to accommodate new inclusive API for GPyTorch and hardcoded model.
miretchin
committed

Commits on Apr 10, 2022

Added some scripts for comparing hardcoded vs. GPyTorch. Biggest takeaway -> the dimensionality of the target tensor matters a lot.
miretchin
committed

Commits on May 8, 2022

Commits on May 29, 2022

Fixed a bunch of tests. Still a few that need to be fixed.
miretchin
committed

Commits on May 30, 2022

Commits on May 31, 2022

Make is so that you can define the exact GP models without providing data. Also, fixed the training loop and benchmarked using some new notebooks. Also added multi-objective stepping.
miretchin
committed

Commits on Jun 13, 2022

Commits on Jun 14, 2022

Commits on Jun 20, 2022

Commits on Jun 21, 2022

Commits on Jun 22, 2022

Commits on Oct 7, 2022

feed train_targets
yuanqing-wang
committed

Commits on Oct 13, 2022

Commits on Oct 16, 2022