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

Data

• 22-12-05-data: original molecular XANES data created from Ghose et al.
• 23-04-26-ml-data: machine learning-ready data which is prepared in the format required by Crescendo.
• 23-05-03-hp: hyper-parameter tuning results from 23-04-26-ml-data.
• 23-05-05-ensembles: ensemble results from 23-04-26-ml-data.
• 23-05-11-ml-data-CUTOFF8: 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.
• 23-12-06_torch_models: 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 GitHub respository.

Funding

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.