| Original language | English |
|---|---|
| Article number | 221102 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 157 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - 14 Dec 2022 |
Funding
We thank A. S. Christensen for the discussions. This project received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant Agreement No. 772834). This result only reflects the author's view, and the EU is not responsible for any use that may be made of the information it contains. This research was also supported by the NCCR MARVEL, a National Centre of Competence in Research, funded by the Swiss National Science Foundation (Grant No. 182892).
Austrian Fields of Science 2012
- 102019 Machine learning
- 103006 Chemical physics
Keywords
- MOLECULAR-ORBITAL METHODS
- SET MODEL CHEMISTRY
- NEURAL-NETWORKS
- TOTAL ENERGIES
- ATOMS
- OPTIMIZATION
- HYBRID
Fingerprint
Dive into the research topics of 'Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning'. Together they form a unique fingerprint.Projects
- 1 Finished
-
QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy
von Lilienfeld-Toal, O. A. (Project Lead)
1/10/20 → 31/03/22
Project: Research funding
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