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how to use for nonQM9 and nonDrug? #5

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jessielyons opened this issue Jun 17, 2023 · 0 comments
Open

how to use for nonQM9 and nonDrug? #5

jessielyons opened this issue Jun 17, 2023 · 0 comments

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@jessielyons
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HI MinkaiXu,

The paper looks very exciting. I have a small input dataset with SMILES and an associated experimental property. Is there a simplified documentation on how I can try your algorithm to read such input and try training-testing along with my choice of property prediction performance, prediction evaluation and structure generation?

To non-expert, I am not sure how to go about trying your algorithm on my own input dataset, thanks so much. For my input, I cannot use your QM9 and drug training datasets.

Any guidance/help/code is appreciated. Thanks,
JL

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