For downloads and more information, please view on a desktop device.

MoFlow PyTorch checkpoint

NVIDIA Deep Learning Examples

Drug Discovery

PyTorch

22.11.0_amp

January 12, 2023

1.58 GB

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

The MoFlow model consists of two parts. The first part, Glow, processes edges to convert an adjacency matrix into a latent vector Z_B. The second part, Graph Conditional Flow, processes nodes in the context of edges to produce conditional latent vector Z_{A|B}. Each part is a normalizing flow—a chain of invertible transformations with learnable parameters, which provide the ability to learn the distribution of the data.

This model was trained using script available on NGC and in GitHub repo.

The following datasets were used to train this model:

- ZINC 250k - Dataset of ~250k molecules sampled from ZINC database together with logP, qed, and SAS values

Performance numbers for this model are available in NGC.

This model was trained using open-source software available in Deep Learning Examples repository. For terms of use, please refer to the license of the script and the datasets the model was derived from.