Credits: Mike Mackenzie

Colloquiem

Knowledge Shared = Knowledge2

Next Colloquium

The AI4Science colloquium will restart in September. If you want to stay tuned with the state of the art AI solutions for various scientific problems, please subscribe via our email. We wish you a nice summer break!

Email List

To stay up to date with our activities and be invited to our biweekly AI4Science colloquium series, you may send a request to be included in our emaillist via an email to us with your name, affiliation and a one-sentence motivation for joining.

Previous Colloquia

Title: Physically-motivated machine learning for multiscale molecular simulations

Date: 30-06-2020 14:00-15:00 Central European Summer Time

Tristan Bereau

Speaker: Tristan Bereau, Assistant professor, Computational Soft Matter, HIMS & IvI, UvA

Abstract:
Advanced statistical methods are rapidly impregnating many scientific fields, offering new perspectives on long-standing problems. In materials science, data-driven methods are already bearing fruit in various disciplines, such as hard condensed matter or inorganic chemistry, as well as soft matter to a smaller extent. When coupling machine learning to molecular simulations, many problems of interest display dauntingly-large interpolation spaces, limiting their immediate application without undesired artifacts (e.g., extrapolation). The incorporation of physical information, such as conserved quantities, symmetries, and constraints, can play a decisive role in reducing the interpolation space. Conversely, physics can help determine whether a machine-learning prediction should be trusted, acting as a more robust alternative to the predictive variance. In this talk I will show how incorporating physics in machine-learning models can help connect resolutions in multiscale modeling. Illustrations will include force-field parametrization, automated dimensionality reduction and clustering, and generative models to reintroduce atomistic detail in coarse-grained configurations.

Physical Machine learning

Ref: Journal of Chemical Physics

Watch Back ›

For an overview of previous colloquia, please have a look at out blog.