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Files

Hongzhi (Steve), Chen 5008af2210 [Misc] Rename number_of_edges and number_of_nodes to num_edges and num_nodes in examples. (#5492 )

* pytorch_example

* fix

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Co-authored-by: Ubuntu <ubuntu@ip-172-31-28-63.ap-northeast-1.compute.internal>

2023-03-29 11:01:20 +08:00

2023-03-29 11:01:20 +08:00

README.md

2020-07-30 13:36:08 +08:00

vaetrain_dgl.py

2022-09-28 10:28:24 +08:00

Junction Tree VAE - example for training

Dependencies

To run the model, use

python3 vaetrain_dgl.py

The script will automatically download the data, which is the same as the one in the original repository.

To disable CUDA, run with NOCUDA variable set:

NOCUDA=1 python3 vaetrain_dgl.py

To decode for new molecules, run

python3 vaetrain_dgl.py -T

Currently, decoding involves encoding a training example, sampling from the posterior distribution, and decoding a molecule from that.