Julia Westermayr

Publication Activity (10 Years)

Years Active: 2020-2024
Publications (10 Years): 6

Top Topics

Implicit Polynomial

Molecular Dynamics

Machine Learning Models

Curved Surfaces

Top Venues

Mach. Learn. Sci. Technol.

J. Comput. Chem.

Nat. Comput. Sci.

Publications

Toni Oestereich, Ralf Tonner-Zech, Julia Westermayr
Decoding energy decomposition analysis: Machine-learned Insights on the impact of the density functional on the bonding analysis. J. Comput. Chem. 45 (7) (2024)
Timon S. Gutleb, Rhyan Barrett, Julia Westermayr, Christoph Ortner
Parameterizing Intersecting Surfaces via Invariants. CoRR (2024)
Julia Westermayr, Joe Gilkes, Rhyan Barrett, Reinhard Johann Maurer
High-throughput property-driven generative design of functional organic molecules. Nat. Comput. Sci. 3 (2) (2023)
Julia Westermayr, Michael Gastegger, Philipp Marquetand
Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics. CoRR (2020)
Julia Westermayr, Felix A. Faber, Anders S. Christensen, O. Anatole von Lilienfeld, Philipp Marquetand
Neural networks and kernel ridge regression for excited states dynamics of CH2NH$_2^+$: From single-state to multi-state representations and multi-property machine learning models. Mach. Learn. Sci. Technol. 1 (2) (2020)
Julia Westermayr, Philipp Marquetand
Machine learning and excited-state molecular dynamics. Mach. Learn. Sci. Technol. 1 (4) (2020)