niklastr/tidy_mdqm9nc

tidy-MDQM9nc This release contains a strictly filtered, atom-order-correct subset of MDQM9-nc for training and evaluating transferable molecular samplers. Split Original molecules Retained molecules Rejected molecules Retained frames Rejected frames Train 12,306 11,224 1,082 179,584,000 17,312,000 Val 100 7 93 112,000 1,488,000 Test 100 95 5 3,420,000 180,000 Layout and schemas Training WebDataset Training data are in… See the full description on the dataset page: https://huggingface.co/datasets/niklastr/tidy_mdqm9nc.

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