Molecular AutoEncoder in PyTorch

Last update: Dec 05, 2022

Overview

MolEncoder

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 better model, feel free to submit a pull request!

TODO

Shoutouts

Original paper by Gómez-Bombarelli, et al.
keras-molecules by Max Hodak
DeepChem
PyTorch

Owner

Carlos Hernández

Research Scientist @facebookresearch

GitHub Repository

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Molecular AutoEncoder in PyTorch

Related tags

Overview

MolEncoder

Install

Download Dataset

Train

Pre-Trained Model

TODO

Shoutouts

Owner

Carlos Hernández

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