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I mentioned some of the set up to this problem in the TTS #https-partner-support Slack channel, but the long and the short of the issue is that in https://github.com/dhs-ncats/pshtt/blob/00ff246f40acb…
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In the paper you mentioned and shown results on retrosynthesis route design.
EditRetro demonstrates practical utility in multi-step synthesis planning
To assess the practical utility of our one-ste…
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I'd like to express my gratitude for your outstanding work 'RetroGFN'. It has been incredibly helpful in my research.This is the prediction results for the example in the notebook using your checkpoin…
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I have removed the augmentation from the test set by setting the `augmentation` parameter to 1 and randomized the atom map numbers (the atom map numbers for USPTO-50K from https://github.com/Hanjun-Da…
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> @skearnes thanks for the clarification. I thought it would be that. We will hold on that for now though. Me and @qai222 had a discussion at OH today, and there may be some changes we w…
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### I think a new Name for the Project could be useful to increase discoverability and reduce confusion between Atom and Atom Community.
**A bit more context:**
As seen a while ago with Streamlabs…
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can we make that happen?
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Left side of image is standard layering (cut in x-z plane). Right one is newly proposed one. Outside wall/shell/perimeter (first column from the right) keeps the same layers but even columns are shift…
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This repository is from my private github. I've cloned and moved it to the repository here. The last time this was updated was months back. It does not contain the detailed updates based on the 721…
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Hi,
I downloaded the dataset from https://yzhang.hpc.nyu.edu/T5Chem/index.html. For USPTO_500_MT and USPTO_TPL dataset, I cannot open them correctly. However, for other dataset, such as USPTO-MIT, it…