Changes

v0.4.2

Bug fix

  • fix set_param method dose not set the children in BaseDescriptor and NGram. ( #163, #159 )

Enhance

  • Setting optimizer, loss_func, and etc. can be done in Trainer.load. ( #158 )

  • Improve docs. ( #155 )

v0.4.0

Breaking change

  • Remove xenonpy.datatools.MDL.

  • Remove xenonpy.model.nn modules. Part of them will be kept until v1.0.0 for compatible.

New features

  • Add xenonpy.mdl modules for XenonPy.MDL access.

  • Add xenonpy.model.training modules for model training.

v0.3.6

Breaking change

  • Renamed BayesianRidgeEstimator to GaussianLogLikelihood.

  • Removed the estimators property from BayesianRidgeEstimator.

  • Added predict method into GaussianLogLikelihood.

v0.3.5

Enhanced

  • Added version specifiers to the requirements.txt file.

v0.3.4

Bug fix

  • Fixed a critical error in BayesianRidgeEstimator when calculating the loglikelihood. ( #124 )

v0.3.3

Bug fix

  • fix mp_ids.txt not exist error when trying to build the sample data using preset.build.

v0.3.2

Enhanced

  • Updated sample codes.

  • Added progress bar for ngram training. ( #93 )

  • Added error handling to NGram when generating new SMILES. ( #97 )

CI

  • Removed python 3.5 support. ( #95 )

  • Added Appveyor CI for windows tests. ( #90 )

v0.3.1

Enhanced

  • Added tutorials for main modules. ( #79 )

v0.3.0

Breaking changes:

  • Removed Built-in data mp_inorganic, mp_structure, oqmd_inorganic and oqmd_structure. ( #12, #20 )

  • Renamed LocalStorage to Storage.

Enhanced

  • Added error handling for NGram training. ( #75, #86 )

  • Added error handling for IQSPR. ( #69 )

  • Added error handling for BaseDescriptor and BaseFeaturizer. ( #73 )

  • Added featurizer selection function. ( #47 )

New Features

  • Added sample data building function for preset. ( #81, #84 )

v0.2.0

Descriptor Generator:

  • Added xenonpy.descriptor.Fingerprint descriptor generator. ( #21 )

  • Added xenonpy.descriptor.OrbitalFieldMatrix descriptor generator. ( #22 )

API Changes:

  • Allowed BaseDescriptor class to use anonymous/renamed input. ( #10 )