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@@ -10,13 +10,21 @@ pretty_name: Molecule3D
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  tags:
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  - molecular geometry
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  - molecular graph
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- dataset_summary: Curated dataset of ground-state geometries of 4 million molecules
 
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  dervied from density functional theory, consisting of SMILES, sdf, and 3D properties of molecules.
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  Random split and scaffold split datasets are uploaded to our repository.
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- citation: "@inproceedings{huang2022frustratingly,\n title={Frustratingly easy transferability\
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- \ estimation},\n author={Huang, Long-Kai and Huang, Junzhou and Rong, Yu and Yang,\
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- \ Qiang and Wei, Ying},\n booktitle={International Conference on Machine Learning},\n\
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- \ pages={9201--9225},\n year={2022},\n organization={PMLR}\n}"
 
 
 
 
 
 
 
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  configs:
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  - config_name: Molecule3D_random_split
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  data_files:
 
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  tags:
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  - molecular geometry
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  - molecular graph
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+ dataset_summary: >-
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+ Curated dataset of ground-state geometries of 4 million molecules
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  dervied from density functional theory, consisting of SMILES, sdf, and 3D properties of molecules.
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  Random split and scaffold split datasets are uploaded to our repository.
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+ citation: >-
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+ @misc{https://doi.org/10.48550/arxiv.2110.01717,
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+ doi = {10.48550/ARXIV.2110.01717},
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+ url = {https://arxiv.org/abs/2110.01717},
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+ author = {Xu, Zhao and Luo, Youzhi and Zhang, Xuan and Xu, Xinyi and Xie, Yaochen and Liu, Meng and Dickerson, Kaleb and Deng, Cheng and Nakata, Maho and Ji, Shuiwang},
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+ keywords = {Machine Learning (cs.LG), Artificial Intelligence (cs.AI), FOS: Computer and information sciences, FOS: Computer and information sciences},
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+ title = {Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs},
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+ publisher = {arXiv},
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+ year = {2021},
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+ copyright = {arXiv.org perpetual, non-exclusive license}
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+ }
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  configs:
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  - config_name: Molecule3D_random_split
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  data_files: