Workshop
Boosting Computational Catalysis with Machine Learning Current Challenges, Limitations, and Opportunities
- Details
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Venue & accessibility info:
Meridian Hall, Collegium HelveticumThis event is intended for an interested professional audience, with limited places available. To attend the workshop, please register your interest in attending the event here. The organizer will reach out to confirm your participation. Attendance is free of charge.
This workshop aims to bring together experts in computational catalysis and machine learning to exchange ideas, discuss current challenges, and explore opportunities for advancing the field. The workshop will be recorded, as we plan to synthesize its key outcomes into a perspective article outlining a roadmap for future developments. All participants who contribute to the discussion will have the opportunity to be included as co-authors of the paper, should they wish to be involved.
Program
| 11:00 |
Opening & welcome remarksBy Konstantinos Vogiatzis, Markus Reiher, and the Collegium’s directorate |
Session 1 |
|
| 11:15 |
The Comprehensive Digital Effort Behind the Computational Discovery of Molecular CatalystsClémence Corminboeuf |
| 12:00 |
TBDPhilippe Schwaller |
| 12:45 |
Lunch break |
Session 2 |
|
| 13:45 |
Bi-functional Catalyst Design for CO2 Hydrogenation ReactionsAinara Nova Flores |
| 14:30 |
Gaussian-Moment Neural Networks Provide Transferable and Uniformly Accurate Interatomic PotentialsJohannes Kästner |
| 15:15 |
Coffee break |
Session 3 |
|
| 15:30 |
Machine Learning Methods for Gas-Phase Chemical ReactivityMarkus Meuwly |
| 16:15 |
Structure- And Mechanism-Focused Machine Learning for CatalysisKjell Jorner |
| 17:00 |
Coffee break |
| 17:15 |
Boosting Computational Catalysis with Machine Learning |
| 18:15 |
Business meeting |
| 18:30 |
Closing remarks |
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