Area of research
Materials Chemistry · Computational Theory and Mathematics
Research interest
Research interests include Machine Learning in Materials Science, Computational Drug Discovery Methods, Protein Structure and Dynamics, and X-ray Diffraction in Crystallography.
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023
Heat flux for semilocal machine-learning potentials
Identifying domains of applicability of machine learning models for materials science
Machine-learned multi-system surrogate models for materials prediction
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach
Quantum chemistry structures and properties of 134 kilo molecules
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
DOGS: Reaction-Driven de novo Design of Bioactive Compounds