Questions tagged [machine-learning]

for questions about applications of machine learning algorithms to chemistry, not the machine learning methods themselves. Often bridging cheminformatics and computational chemistry, these methods consider how to represent chemical data to ML methods, accuracy thereof, and applications of chemical interest.

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Are there any datasets containing molecules with more than 38 heavy atoms?

I have been testing a machine learning approach for molecular energy prediction. The current dataset that I have is QM9, which is consist of molecules with up to 9 heavy atoms. I was wondering if ...