Computational chemistry & AI
Table of content
1. Preface
2. Introduction to quantum chemistry and machine learning
3. Why does DFT work? Improving upon it
4. Universal machine learning models
5. Machine learning basics
6. ML for PES
7. Transfer learning
8. Delta-learning
9. Molecular dynamics
10. Is your data sufficient for ML? Getting data
11. Active learning
12. Universal and updatable AIQM models
13. Fine-tuning universal models
14. Transition state search and analysis
15. Spectroscopy
16. Surface-hopping nonadiabatic dynamics
Computational chemistry & AI
Search
Please activate JavaScript to enable the search functionality.