A5074295855- Machine Learning in Materials Science
- Semiconductor materials and devices
- Advancements in Semiconductor Devices and Circuit Design
- Computational Drug Discovery Methods
- Silicon Carbide Semiconductor Technologies
- Aluminum Alloys Composites Properties
- Advanced ceramic materials synthesis
- nanoparticles nucleation surface interactions
- Metal and Thin Film Mechanics
- Protein Structure and Dynamics
- Surface and Thin Film Phenomena
- Mass Spectrometry Techniques and Applications
Robert Bosch (United States)
2023
Robert Bosch (United Kingdom)
2022
Robert Bosch (Germany)
2021-2022
Ruhr University Bochum
2022
Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions simulating atomistic dynamics. Active methods have been recently developed to train efficiently automatically. Among them, Bayesian active utilizes principled uncertainty quantification make data acquisition decisions. In this work, we present a general workflow, where the field is constructed from sparse Gaussian process regression model...
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has reached on the factors that determine their stability growth. Proposed governing are temperature-dependent differences in bulk energy, biaxial strain induced through point defects, surface properties. In this work, we investigate thermodynamic of 3C, 2H, 4H, 6H density functional theory (DFT) calculations. The small energies between can lead to intricate changes energetic...
Abstract Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions simulating atomic level processes. Active methods have been recently developed to train efficiently automatically. Among them, Bayesian active utilizes principled uncertainty quantification make data acquisition decisions. In this work, we present an efficient workflow, where the field is constructed from a sparse Gaussian process...