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The TF model hyperparameters used for QM7 and QM7b in `benchmark.py` should be updated to match those in `examples/qm7`. Here's the model:
model = dc.models.TensorflowMultiTaskFitTransformRegresso…
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```
/Users/jenkins/.rvm/gems/ruby-2.5.1/gems/run_loop-4.0.0/lib/run_loop/directory.rb:69: [BUG] Segmentation fault at 0x000070000a5434a0
ruby 2.5.1p57 (2018-03-29 revision 63029) [x86_64-darwin17]
…
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The [80 character PDB format](http://deposit.rcsb.org/adit/docs/pdb_atom_format.html) is officially deprecated, but lots of applications still use it (and probably will do for some time).
I can't s…
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Im curious - can anybody help me understand why there's a separate validation dataset for the auto-encoder?
If the purpose of the autoencoder is to take us from (categorical, discreet) to (multinom…
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Apparently if you slice the input arrays it can result in errors in TICA. Even if the slice produces the same identical array (as in the example bellow).
Here is the data to test it [dtraj.zip](htt…
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I'm really excited to see what you have planned for the "Reactive graph transformations" (well, I took at look at the code/tests, too!).
I'll explain my use case a little more for food for thought...…
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With 6.2 almost done, I'm starting to work on features for the next release. We discussed this in the OpenMM meeting a couple of weeks ago, and the feature that came out as the top priority is tricli…
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Hi, I have a Padrino app with a request spec that generates a segfault when a model's parameters are assigned.
The app contains the following:
- dm-core-1.2.1
- ruby 2.1.1p76 (2014-02-24 revision 451…