Datasets:
Update README.md
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README.md
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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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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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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:
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