M3GNet descriptors for organic molecules in QM9NMR dataset
收藏DataCite Commons2024-05-31 更新2024-08-19 收录
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https://figshare.com/articles/dataset/M3GNet_descriptors_for_organic_molecules_in_QM9NMR_dataset/25484068/1
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资源简介：
This dataset is a part of supplemental data in arXiv:2402.18433.<br>Dataset columns are noted belowmolecule_formuladsgdb_idx(The name of molecule)nmr_shiftatomic_numberx,y,z(atoms positions)energy(energy output from m3gnet in each atom)atom_feature_vector1~64<br><br><br>Please unzip using tar command.```tar -zxvf ***.tar<br>```The way of reading dataset in python.```import pandas as pddf = pd.read_csv(f'path/to/csv')```<br><b>Citations</b>Original QM9 dataset (R. Ramakrishnan, P. O. Dral, M. Rupp and O. A. Von Lilienfeld, Scientific data, 2014, 1, 1–7)QM9NMR dataset (A. Gupta, S. Chakraborty and R. Ramakrishnan, Machine<br>Learning: Science and Technology, 2021, 2, 035010)T. Shiota, K. Ishihara, W. Mizukami, Universal neural network potentials as descriptors: Towards scalable chemical property prediction using quantum and classical computers,<br>arXiv:2402.18433 [quant-ph]<br>
提供机构：
figshare
创建时间：
2024-04-09
