Molecule3D
Introduced by Xu et al. in Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs
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
| Trend | Task | Dataset Variant | Best Model | Paper | Code |
|---|---|---|---|---|---|
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Molecule3D val
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DeeperGCN-DAGNN + Distance
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Molecule3D test
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DeeperGCN-DAGNN + Distance
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Papers
| Paper | Code | Results | Date | Stars |
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Dataset Loaders
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submit your data loader here.
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submit your data loader here.
