Molecular Graphs & OT-SRSH TDDFT Spectra 23k
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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：
Carter, Ki-Jana创建时间：
2023-05-12
