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

<p><strong>Data</strong></p> <ul> <li><strong>22-12-05-data</strong>: original molecular XANES data created from <a href="https://doi.org/10.1103/PhysRevResearch.5.013180">Ghose <em>et al.</em></a></li> <li><strong>23-04-26-ml-data</strong>: machine learning-ready data which is prepared in the format required by <a href="https://github.com/matthewcarbone/Crescendo">Crescendo</a>.</li> <li><strong>23-05-03-hp</strong>: hyper-parameter tuning results from 23-04-26-ml-data.</li> <li><strong>23-05-05-ensembles</strong>: ensemble results from 23-04-26-ml-data.</li> <li><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&nbsp;atoms/molecule are used for training/validation, the rest are used for testing.</li> <li><strong>23-12-06_torch_models</strong>: torch only models which can be easily used independently of our ML helper repository, Crescendo. Instead, it can be used with a few lines of code found in multimodal_molecules/core.py, in our <a href="https://github.com/AI-multimodal/multimodal-molecules">GitHub respository</a>.</li> </ul> <p><strong>Funding</strong></p> <p>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.</p>