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@muammar muammar released this Jan 30, 2020 · 12 commits to master since this release

Omit version of output packages in requirements.txt

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@muammar muammar released this Jan 30, 2020 · 14 commits to master since this release

  • data.parser:
    • Support ANI datasets.
    • Renamed FakeCalculator to SinglePointCalculator.
  • features.gaussian: Refactored Gaussian class.
  • Support of Coulomb Matrix with DScribe. This serves as an example to implement all descriptors available in that library.
  • models.kernelridge partially improved efficiency of KernelRidge class.
Assets 2

@muammar muammar released this Jan 7, 2020 · 28 commits to master since this release

  • New to_pandas() method to convert features to DataFrame.
  • Print date where a module was accessed.
  • New base classes that can be used to build new features and model modules.
  • New Annealer() class for training VAEs. Right now it is hardcoded in the VAE class but will be improved later.
  • Addition of MultiStepLR and StepLR learning rate schedulers.
  • ml4chem.data.visualization: Added kwargs to plot_atomic_features()
  • Improved memory usage of Gaussian() at "training", and fixed KernelRidge.
  • A batch_size keyword argument can be passed to the Potentials.load() function so that we can do predictions of trajectory files instead of Atoms().
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@muammar muammar released this Nov 27, 2019 · 36 commits to master since this release

Changelog:

  • Added new compute_mae() function to ml4chem.metrics.
  • Improved memory management on Gaussian() class.
Assets 2

@muammar muammar released this Nov 15, 2019 · 43 commits to master since this release

Changelog:

  • Interactive plotting support with addition of plotly.
  • Improved documentation.
  • Addition of a Variational Autoencoder class (VAE), and a VAELoss loss function.
  • Renamed module fingerprints to features.
  • Renamed class DataSet to Data.
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@muammar muammar released this Oct 3, 2019 · 77 commits to master since this release

Changelog:

  • Improvements in the documentation.
  • Better memory management in Gaussian class.
  • Implement Weighted ACSFs. Issue: #8.
  • Change in Header.
  • ModelMerger class works with both dependent and independent loss functions. Issue: #10.
  • Added install_requires to setup.py.
  • CJson parser. Issue: #11.
Assets 2

@muammar muammar released this Aug 5, 2019 · 94 commits to master since this release

Initial release! The package still is under heavy development and is expected to mutate massively during the following releases.

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