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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Ben Wang

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#edge computing Dataset Open access Sep 2026

A multimodal dataset of computed spectra for organic molecules with a chemistry-constrained agent interface

24,126 computational IR, Raman, UV–Vis, fluorescence, ¹H/¹³C NMR, and C/N/O/F K-edge XANES records for 2,991 organic molecules, with a chemistry-constrained agent for reproducible workflows.

Ben Wang, Chenyang Du, Lulu Li et al. · 0 citations
#edge computing Dataset Open access Sep 2026

A multimodal dataset of computed spectra for organic molecules with a chemistry-constrained agent interface

24,126 computational IR, Raman, UV–Vis, fluorescence, ¹H/¹³C NMR, and C/N/O/F K-edge XANES records for 2,991 organic molecules, with a chemistry-constrained agent for reproducible workflows.

Ben Wang, Chenyang Du, Lulu Li et al. · 0 citations

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