University of Cambridge > Talks.cam > Isaac Newton Institute Seminar Series > Gaussian process regression in molecular modelling

  Browse A-Z

Log in

University Account External (via Google)

🔐 Log In

Information on

Subscribing to talksdetails Finding a talkdetails Adding a talkdetails Disseminating talksdetails Help and Documentationdetails

ℹī¸ Information

Gaussian process regression in molecular modelling

Download to your calendar using vCal

If you have a question about this talk, please contact Mustapha Amrani .

This talk has been canceled/deleted

The talk will summarise our recent work in using Gaussian process regression (a form of Bayesian non-parametric inference) to model moderate to high dimensional functions in chemistry. Applications range from constructing interatomic potentials (i.e. parametrisations of the Born-Oppenheimer potential energy surface) starting from total energy electronic structure calculations, to free energy surface reconstruction based on umbrella sampling trajectories. In every case studied so far, a careful treatment of data representation and hyperparameters leads to huge increases in computational efficiency and model fidelity.

This talk is part of the Isaac Newton Institute Seminar Series series.

This talk is included in these lists:

  • This talk is not included in any other list

Note that ex-directory lists are not shown.

Other lists

Large lecture theatre, Microsoft Research Ltd, 7 J J Thomson Avenue (Off Madingley Road), Cambridge Max Perutz Lecture Theatre, MRC LMB, Francis Crick Avenue, Cambridge CB2 0QH Faculty of Education, 184 Hills Road, Cambridge, room GS4

Other talks

Group Work Bigger Picture Talk: Developing future marine engines running on ammonia and other green fuels Online Causal Inference Semina Group Work John Kendrew Lecture - Title TBC Title to be confirmed: ANUBIS
 

Š 2006-2025 Talks.cam, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity