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hwwang55 / MolR

Chemical-Reaction-Aware Molecule Representation Learning
MIT License
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The code for Chemical Reaction Classification #7

Closed HirahTang closed 1 year ago

HirahTang commented 1 year ago

Hi there! First of all, I wanted to say that I find your work very interesting and appreciate your contributions.

I noticed that you mentioned including chemical reaction classification as a downstream evaluation task for the model (3.3 of the paper), but I couldn't find this part of the code in the repository.

Would it be possible for you to provide more details about how you implemented this task?

hwwang55 commented 1 year ago

Thanks for your interest in our work! This experiment was done later during the rebuttal stage. I forgot to push the code to here. But it is very similar to property prediction. You only need to concatenate [sum of reactant embeddings] and [sum of product embeddings], followed by an MLP with two 2048-dim hidden layers.

HirahTang commented 1 year ago

Thank you for the information!