226 citations
- Argonne National LaboratoryUS2 papers
- Fritz Haber Institute of the Max Planck SocietyDE2 papers
- SLAC National Accelerator LaboratoryUS2 papers
- University of CambridgeGB2 papers
- Brigham Young UniversityUS1 paper
- Carnegie Mellon UniversityUS1 paper
- City College of New YorkUS1 paper
- Cornell High Energy Synchrotron Source1 paper
- Cornell UniversityUS1 paper
- Franklin W. Olin College of EngineeringUS1 paper
- Johns Hopkins UniversityUS1 paper
- Material Measurement LaboratoryUS1 paper
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physics.comp-ph2020★ 150 cited
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning
Marcel F. Langer, Alex Goeßmann, Matthias Rupp
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise…
physics.comp-ph2018★ 29 cited
Anomaly detection in scientific data using joint statistical moments
Konduri Aditya, Hemanth Kolla, W. Philip Kegelmeyer +3
We propose an anomaly detection method for multi-variate scientific data based on analysis of high-order joint moments. Using kurtosis as a reliable measure of outliers, we suggest…