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NVIDIA Deep Learning Examples
NVIDIA Deep Learning Examples
MoFlow for PyTorch
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NVIDIA Deep Learning Examples
NVIDIA Deep Learning Examples
MoFlow for PyTorch

MoFlow is a model for molecule generation that leverages Normalizing Flows. This implementation is an optimized version of the model in the original paper.

Changelog

January 2023

  • Initial release

Known issues

There is a known issue with the selection of sampling temperature. For some runs, the default value (0.3) might be sub-optimal, and better prediction quality can be achieved when lowering or increasing the value of this parameter. To tune the value of this parameter, run moflow/runtime/evaluate.py script passing different values for the --temperature flag.