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otori-bird / retrosynthesis

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Request for Original Data and Guidance on Running Commands #17

Open zengkaipeng opened 3 months ago

zengkaipeng commented 3 months ago

I am inquiring whether you still have the original data for Figure C. I am interested in understanding the benefits of test set augmentation, and for that purpose, I would like to access the original data for the bar labeled "with RSMILES. No test aug" in Figure C.

Additionally, if I wish to perform inference using the checkpoint you provided with the specific settings "with RSMILES, No test aug," could you please guide me on how to organize my running command for this setup?

Your assistance with these requests would be greatly appreciated, and I am looking forward to your response.

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learncode996 commented 2 months ago

yeah, I am also interested in the performance of 'No test aug' and wanna quote it in my future work.

otori-bird commented 2 months ago

Thanks for your attention to our work. The original data of top1-top10 in figure C are: 51.192 67.786 75.085 79.124 81.104 81.804 82.324 82.663 82.863 82.973

if you'd perform inference with the specific settings "with RSMILES, No test aug," you coud set the 'augmentation' as 1 and set 'test_only' as true for generate_PtoR_data.py