Bridging length scales with machine learning: from wavefunctions to thermodynamics 

Berlin, 19-23 June 2023

Organizers: 

Michele Ceriotti (EPFL), Cecilia Clementi (Freie Universitàt Berlin), Gábor Csányi (University of Cambridge), Lixin Sun (Microsoft Research)

Simulation of matter at the atomic scale has undergone a profound transformation over the past decade. Data-driven techniques have enabled the construction of models that predict the potential energy and properties of atomic configurations with the accuracy of quantum mechanical calculations, but without solving the electronic structure problem explicitly, and therefore at a small fraction of the cost.

In general, machine learning (ML) methods allow the “lifting” of predictions based on an explicit physical model to a coarser-grained description where some of the degrees of freedom (e.g. electrons, or atom groups) are integrated out while maintaining the accuracy of predictions. For physical simulations, this results in the systematic bridging of time and length scales and has brought closer communities that have traditionally focused on different scales: from solving the Schrödinger equation as accurately as possible to sampling the thermodynamics of complex biomolecules. 

In this CECAM-Psi-k Research Conference, we aim to discuss the latest developments in the application of ML to the bottom-up simulation of matter, covering a broad range of applications from materials to biological systems, and highlighting, in particular, the connections and synergies between different traditional methods, between communities, as well as between academic and industrial research. 

The conference will welcome approximately 120 participants (application required) and will be organized around thematic sessions, each including three 45-minute slots, followed by a joint discussion. For each of these 45-minute slots, a senior and an early career speaker will share the time with complementary presentations.

The CECAM website for the conference is: https://www.cecam.org/workshop-details/1249