Code for data loading and training

learningmatter-mit / geom

GEOM: Energy-annotated molecular conformations

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Code for data loading and training #1

Closed dtchang closed 3 years ago

dtchang commented 4 years ago

Please provide the Python packages that contain the data loading code (shown in the tutorial) and the training / evaluation code for SchNet (assuming it has been installed). I would like to reproduce the training /evaluation using SchNet. Thanks.

simonaxelrod commented 4 years ago

@dtchang Thanks for your interest! We will do that in the next little while as we finalize it and work out all the kinks. For now I can email the code to you. Can you email me at saxelrod@mit.edu and I will respond with the code?