Atomic and molecular features for mixtures of molecules

LCY02 / ABT-MPNN

An atom-bond transformer-based message passing neural network for molecular property prediction.

MIT License

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Atomic and molecular features for mixtures of molecules #2

Open himanshisyadav opened 11 months ago

himanshisyadav commented 11 months ago

I am working on property prediction for a mixture of molecules, particularly looking at mixtures of salts and solvents. The training code has the capability to take two molecules (--number_of_molecules) as an argument but I am not sure how to generate atomic and molecular features in this case. Can you please suggest what would be a good way to go about this?

Thanks!