numpy.tar.gz
收藏DataCite Commons2023-05-12 更新2024-08-18 收录
下载链接：
https://figshare.com/articles/dataset/numpy_tar_gz/22580308/1
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资源简介：
Numpy arrays containing molecular graph and spectral data for 23,619 small organic molecules. Each entry corresponds to one molecule and has five array-valued fields: "nodes" (atomic feature vectors), "edges" (bond feature vectors), "edge_index" (bond indices), "u" (molecular feature vector), and "y" (the energies in eV and oscillator strengths of the 20 lowest electronic excitations computed using time-dependent density functional theory).
提供机构：
figshare
创建时间：
2023-05-12
