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Added data and some fixed ordering of human acquisitions. #119

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Added data and some fixed ordering of human acquisitions. #119

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miretchin
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For some reason the test failed for one of the python versions. I think this is a quirk in how the test was designed, because the error was that the graph used to test the neural network had "0 in-degree" and caused a DGL error. @yuanqing-wang any idea what is causing this?

as far as I know, there aren't even any changes made to the file train_and_test in this branch.

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lgtm-com bot commented Oct 31, 2020

This pull request introduces 1 alert when merging 57e35ab into 8a03838 - view on LGTM.com

new alerts:

  • 1 for Except block handles 'BaseException'

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lgtm-com bot commented Oct 31, 2020

This pull request introduces 3 alerts when merging 0c81cf7 into 8a03838 - view on LGTM.com

new alerts:

  • 2 for Except block handles 'BaseException'
  • 1 for Variable defined multiple times

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lgtm-com bot commented Oct 31, 2020

This pull request introduces 3 alerts when merging f062240 into 8a03838 - view on LGTM.com

new alerts:

  • 2 for Except block handles 'BaseException'
  • 1 for Variable defined multiple times

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lgtm-com bot commented Oct 31, 2020

This pull request introduces 2 alerts when merging 2915f78 into 8a03838 - view on LGTM.com

new alerts:

  • 2 for Except block handles 'BaseException'

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lgtm-com bot commented Oct 31, 2020

This pull request introduces 2 alerts when merging 9e18fb3 into 8a03838 - view on LGTM.com

new alerts:

  • 2 for Except block handles 'BaseException'

miretchin and others added 30 commits March 19, 2021 13:28
@miretchin
Adding y_hat as a metric.
e64e230
@miretchin
Adding metrics to IC50 script.
1eaa06f
@miretchin
Fixing a bug with the new y_hat and y code.
01e4ec7
@miretchin
Fixed BO logic to prevent mismatch between net and data.
9178ecd
@miretchin
testing not resetting the network each round.
e5c2e9f
@miretchin
Changed grid boundary.
9fbabb8
@miretchin
Made grid boundary depend on normalization.
770ee36
@miretchin
Fix file name.
caedbed
@miretchin
Exposed VGP hyperparameters.
b43a9a4
@miretchin
Fixing typo on args.
abccfd6
@miretchin
Fixed std_value kwargs name.
2c4634b
@miretchin
removed psutil.
9c83fb1
@miretchin
fixing threshold arg.
50b962c
@miretchin
Added variational parameters to HTS.
bc2dffd
@miretchin
Added k-means initialization for VGP.
68189f4
@miretchin
Added utils to run k-means.
8719ef3
@miretchin
Need to put the net back on cuda.
94b1492
@miretchin
Running some long-needed experiments on what happens when you filter …
56ee011 
…out the negatives from the training and the testing sets.
@miretchin
Preparing negative-filtered data experiment.
6039493
@miretchin
Changing filename.
1627b55
@miretchin
Updating high-throughput screen script.
1d76a95
@miretchin
Fixing a small bug when training representation every round.
5303a84
@miretchin
Adding an experiment for regressing to ic50 back in March.
5a46753
@miretchin
Fixed the EOF error.
9d1a046
@miretchin
Fixing syntax in HTS script.
17f46ab
@miretchin
Removing spaces in the HTS script.
28be2eb
@miretchin
Fixed a bug with the filter negatives flag.
31d72ea
@miretchin
fixing the for loop with ints in the bash command for HTS script.
9b0bb67
@miretchin
Debugging kmeans initialization.
8945d82
@miretchin
Need to add initializing k-means in the filenmame.
ed805d6
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@yuanqing-wang yuanqing-wang Awaiting requested review from yuanqing-wang

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@miretchin @yuanqing-wang