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Datasets/Molecule3D

Molecule3D

UnknownIntroduced 2021-09-30

Molecule3D is a new benchmark that includes a dataset with precise ground-state geometries of approximately 4 million molecules derived from density functional theory (DFT). It also provides a set of software tools for data processing, splitting, training, and evaluation, etc.

Related Benchmarks

Molecule3D test/Atomistic Description/MAE Molecule3D test/Atomistic Description/RMSE Molecule3D test/Atomistic Description/Validity Molecule3D test/Atomistic Description/Validity3D Molecule3D test/Molecular Property Prediction/MAE Molecule3D test/Molecular Property Prediction/RMSE Molecule3D test/Molecular Property Prediction/Validity Molecule3D test/Molecular Property Prediction/Validity3D Molecule3D val/Atomistic Description/MAE Molecule3D val/Atomistic Description/RMSE Molecule3D val/Atomistic Description/Validity Molecule3D val/Atomistic Description/Validity3D Molecule3D val/Molecular Property Prediction/MAE Molecule3D val/Molecular Property Prediction/RMSE Molecule3D val/Molecular Property Prediction/Validity Molecule3D val/Molecular Property Prediction/Validity3D

Statistics

Papers: 17
Benchmarks: 0

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Tasks

3D Geometry Prediction Molecular Property Prediction