Generalisierte Neuronale Wellenfunktionen
Abstract
Neural network-based variational Monte Carlo methods have recently emerged as high-accuracy solutions to the electronic Schrödinger equation. This thesis introduces generalized neural wave functions - a single model representing the ground states of various molecules. This approach enables fast and high-accuracy electronic structure calculations by amortizing the cost over many structures. We develop generalized neural wave functions in stages from conformers to arbitrary molecules.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Machine Learning in Materials Science
Quantum Computing Algorithms and Architecture
Publication details
- Journal / source
- mediaTUM (Technical University of Munich)
- Publication date
- 12 January 2026
- Language
- EN
- Document type
- Thesis