Support extended GraphRNN model - Githubissues

Mariewelt / OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

https://mariewelt.github.io/OpenChem/

MIT License

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Support extended GraphRNN model #8

Closed mike-shvets closed 5 years ago

mike-shvets commented 5 years ago

TODO:

[x] BFSGraphDataset
[x] GraphRNN training and inference modes
[x] extended GraphRNN to num_node_classes > 2 and num_edge_classes > 2
[x] fixed tensorboard logging crash on some machines
[x] run on full chembl (needs cleanup: rare atoms, invalid molecules, etc.)
[ ] one-hot embedding for unrelated classes
[ ] SA score
[ ] gradient barrier for hidden vector in inference mode
[ ] handle class imbalance
[ ] histograms for num_prev_nodes
[ ] full probability decomposition options
[ ] find best params for lr, network sizes, optimizer