PNNL-CompBio/ML_UVvisModels

McNaughton, Andrew [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]; Kumar, Neeraj [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]; Knutson, Carter [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]

doi:10.11578/dc.20250801.1

DOE OSTI · code-159921

PNNL-CompBio/ML_UVvisModels

McNaughton, Andrew [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]·Kumar, Neeraj [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]·Knutson, Carter [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]

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Abstract

Four (4) ML models that are trained on compounds with known experimental UV-Vis spectra.

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McNaughton, Andrew [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Kumar, Neeraj [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)], Knutson, Carter [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)]. 2025-08-01. PNNL-CompBio/ML_UVvisModels. https://doi.org/10.11578/dc.20250801.1

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