Neural network ensembles and FEFF spectra for multi-modal small molecule chemical motif prediction

<strong>Data</strong> <strong>22-12-05-data</strong>: original molecular XANES data created from Ghose <em>et al.</em> <strong>23-04-26-ml-data</strong>: machine learning-ready data which is prepared in the format required by Crescendo. <strong>23-05-03-hp</strong>: hyper-parameter tuning results from 23-04-26-ml-data. <strong>23-05-05-ensembles</strong>: ensemble results from 23-04-26-ml-data. <strong>23-05-11-ml-data-CUTOFF8</strong>: a special machine learning-ready dataset constructed by a unique partitioning: only molecules with less than or equal to 8 atoms/molecule are used for training/validation, the rest are used for testing. <strong>Funding</strong> This research is based upon work supported by the U.S. Department of Energy, Office of Science, Office Basic Energy Sciences, under Award Number FWP PS-030. This research also used theory and computational resources of the Center for Functional Nanomaterials, which is a U.S. Department of Energy Office of Science User Facility, and the Scientific Data and Computing Center, a component of the Computational Science Initiative, at Brookhaven National Laboratory under Contract No. DE-SC0012704.