Uncertainty-aware predictions of molecular X-ray absorption spectra using neural network ensembles. Companion code for published manuscript https://doi.org/10.1103/PhysRevResearch.5.013180 (open access).
Data used in the notebooks shown in the root directory of the repository can be accessed from Zenodo (see badge above). With the current paths in the notebook, the files XANES-220711-*.tar.bz2 can be unzipped into a directory Ensembles in the root directory, and the remainder of the files should be unzipped in data/qm9 (of course, the paths in the notebooks can be changed at the discretion of the user!).
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.
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