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View Code? Open in Web Editor NEW[ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction
Home Page: https://proceedings.mlr.press/v202/guo23h.html
License: MIT License
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Prediction script
Hello, how do I predict the properties of unobserved molecules after training?
I'd like to train a model with my own dataset, having molecules with two properties.
The task is regression, and I assume the inductive setting will be appropriate for my case.
To test the code firsthand, I just finished training a model with crow_smiles_and_Tg_celsius.txt using the same command shown in README.md (MPNN).
But after that, I need help figuring out how to perform prediction using the output files.
I'd be grateful if I get a sample script, for example.
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