Datasets › Molecule3D
Molecule3D
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.
Benchmarks archive 2025-07-28
All 2 leaderboards whose dataset resolves to this page shown (sort by any header). "First row" is the archive's own first row at snapshot, in the archive's row order; nothing here re-ranks and metric direction is not asserted.
| First row (archive order) | Paper | Code | ||||
|---|---|---|---|---|---|---|
| 3D Geometry Prediction | Molecule3D test | DeeperGCN-DAGNN + Distance MAE 0.483 | Molecule3D: A Benchmark for Predicting 3D Geometries... | divelab/MoleculeX +2 | 2 | Compare |
| 3D Geometry Prediction | Molecule3D val | DeeperGCN-DAGNN + Distance MAE 0.482 | Molecule3D: A Benchmark for Predicting 3D Geometries... | divelab/MoleculeX +2 | 2 | Compare |
Papers archive 2025-07-28
1 shown of 1 paper with a leaderboard row on this dataset's benchmarks, newest first. The archive's own "papers using this dataset" list was never published, so this is the benchmark-backed subset; the archive's count for this dataset is 17. The Syntology column is from Syntology's graph (read 2026-09-24), stated per sample; it is not part of any archive number.
| Date | Samples run Syntology | |||
|---|---|---|---|---|
| Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs | 3 | 4 | 30 Sep 2021 | not harvested |
Dataset loaders archive 2025-07-28
No loader listed in the archive.
Tasks archive 2025-07-28
License archive 2025-07-28
Unknown
Modalities archive 2025-07-28
No modality tagged.
Languages archive 2025-07-28
No language tagged.
Variants archive 2025-07-28
- Molecule3D
- Molecule3D val
- Molecule3D test
3 variant names, as the archive lists them.
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