MolProp

Contents:

Introduction
Single Model Training
K-Fold Cross Validation
Ensemble Training

MolProp:

molprop
tests

MolProp

tests
tests.test_sklearn_torch_tensor_device
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tests.test_sklearn_torch_tensor_device

test for sklearn error: “Unsupported device for NumPy: device(type=’cpu’)”.

Classes

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© Copyright 2022, Jan G. Rittig, Malte Frank, Moritz Wedemeyer.

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