Albert P. Bartók
- Gaussian Process Regression for Materials and Molecules
2021/08/16 by Volker L. Deringer, Albert P. Bartók, Noam Bernstein +3 · 30 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- <scp>G</scp>aussian approximation potentials: A brief tutorial introduction
2015/04/27 by Albert P. Bartók, Gábor Csányi, Gábor Cśanyi · 16 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Computer Science · #Machine Learning in Materials Science #Protein Structure and Dynamics #Computational Drug Discovery Methods
- Efficient sampling of atomic configurational spaces
2009/06/18 by Lívia B. Pártay, Pártay, Livia B., Albert P. Bartók +3 · 4 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · #Crystallization and Solubility Studies #Protein Structure and Dynamics #Machine Learning in Materials Science
- Gaussian Approximation Potentials: theory, software implementation and application examples
2023/10/05 by Sascha Klawohn, Klawohn, Sascha, Gábor Cśanyi +8 · 5 citations
Earth and Planetary Sciences · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Geophysics and Gravity Measurements #Materials Science (cond-mat.mtrl-sci) #Scientific Research and Discoveries
- Massively Parallel Fitting of Gaussian Approximation Potentials
2022/07/08 by Sascha Klawohn, James R. Kermode, Klawohn, Sascha +3 · 3 citations
Computer Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Gaussian Processes and Bayesian Inference #Machine Learning and Data Classification #Materials Science (cond-mat.mtrl-sci) #Scientific Research and Discoveries
- Improved uncertainty quantification for Gaussian process regression based interatomic potentials
2022/06/17 by Albert P. Bartók, James. R. Kermode, Bartók, Albert P. +1 · 1 citation
Computer Science · Engineering · Materials Science · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Fault Detection and Control Systems #Gaussian Processes and Bayesian Inference #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci)