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Change DeepDDS and CASTER defaults and remove DeepDDS Softmax bug #81

Merged
merged 1 commit into from
Feb 7, 2022
Merged

Change DeepDDS and CASTER defaults and remove DeepDDS Softmax bug #81

merged 1 commit into from
Feb 7, 2022

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benedekrozemberczki
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Summary

Changing the DeepDDS and CASTER default hyperparamters. Also fixes a minor bug.

  • Unit tests provided for these changes
  • Documentation and docstrings added for these changes using the sphinx style

Changes

  • Removes the softmax bug.
  • Removes CASTER hardcoded hyperparameters.
  • Changes the default hyperparameters to be aligned with ChemX paper.
  • This also reduces the compute time on CI/CD.

@benedekrozemberczki benedekrozemberczki linked an issue Feb 7, 2022 that may be closed by this pull request
DeepDDS Softmax bug #78
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@benedekrozemberczki benedekrozemberczki merged commit da59a56 into main Feb 7, 2022
@benedekrozemberczki benedekrozemberczki deleted the softmaxbugfix-hyperparams branch February 7, 2022 12:13
@benedekrozemberczki benedekrozemberczki restored the softmaxbugfix-hyperparams branch February 7, 2022 12:41
@benedekrozemberczki benedekrozemberczki deleted the softmaxbugfix-hyperparams branch February 7, 2022 13:17
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Successfully merging this pull request may close these issues.

DeepDDS Softmax bug
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@benedekrozemberczki