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kgcnn v2.2.3
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@PatReis PatReis released this 08 Mar 11:52
· 567 commits to master since this release
v2.2.3
142f110
  • HOTFIX: Changed MemoryGraphList.tensor() so that the correct dtype is given to the tensor output. This is important for model loading etc.
  • Added CENTChargePlusElectrostaticEnergy to kgcnn.layers.conv.hdnnp_conv and kgcnn.literature.HDNNP4th .
  • Fix bug in latest train_force.py of v2.2.2 that forgets to apply inverse scaling to dataset, causing subsequent folds to have wrong labels.
  • HOTFIX: Updated MolDynamicsModelPredictor to call keras model without very expensive retracing. Alternative mode use use_predict=True .
  • Update training results and data subclasses for matbench datasets.
  • Added GraphInstanceNormalization and GraphNormalization to kgcnn.layers.norm .
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