how does megnet paper address possible data leakage

materialsvirtuallab / megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

BSD 3-Clause "New" or "Revised" License

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Closed sp8rks closed 2 years ago

sp8rks commented 2 years ago

was train/val/test just random or was clustering etc applied to ensure more generalizable models?

shyuep commented 2 years ago

It was done randomly. Indeed, we acknowledge there can be potential data leakage.