Molecular AutoEncoder in PyTorch
Molecular AutoEncoder in PyTorch Install $ git clone https://github.com/cxhernandez/molencoder.git && cd molencoder $ python setup.py install Download Dataset $ molencoder download –dataset chembl22 Train $ molencoder train –dataset data/chembl22.h5 Add –cuda flag to enable CUDA. Add –cont to continue training a model from a checkpoint file. Pre-Trained Model A pre-trained reference model is available in the ref/ directory. Currently, it performs with ~98% accuracy on the validation set after 100 epochs of training. However, if you succeed at training a […]
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