Transferability of Allegro #88
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JosiahCMoltz
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In the Allegro paper, specifically for the MD-17 data set consisting of 10 types of molecule, 950 out of 100,000 structures were used for training. Did the 950 training structures contain all 10 molecules?
Would a version of Allegro trained on a wide range of molecules be able to accurately model a molecule it had never seen before?
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