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ehoogeboom / e3_diffusion_for_molecules

MIT License
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Train on custom dataset #20

Closed zhenzey closed 7 months ago

zhenzey commented 1 year ago

Thanks for sharing the code! I was wondering whether it is possible to train the diffusion model on our own graph dataset? If so, can you provide an example?

tuln128 commented 1 year ago

Hello @zhenzey I have not tried the whole process yet, but I think you can follow the instructions on preparing the GEOM-Drugs dataset (https://github.com/ehoogeboom/e3_diffusion_for_molecules/tree/main/data/geom) to figure out how to make customized data usable in the framework. Hope it helps,

sevencheung2021 commented 1 year ago

Thanks for sharing the code! I was wondering whether it is possible to train the diffusion model on our own graph dataset? If so, can you provide an example?

Hello, I also want to train on my own dataset, I would like to know if you have succeeded in training this model on your own dataset?

ehoogeboom commented 7 months ago

Definitely possible, should not be crazy complicated. Unfortunately I don't have time to write supporting code/documentation for this.