CECAM Flagship Workshop

Machine Learning Potentials: from interfaces to solution (“MLPfits”)

August 27-29 2024, Ruhr-Universität Bochum, Germany

We are happy to announce the joint CECAM-RESOLV workshop “Machine Learning Potentials: from interfaces to solution” taking place in Bochum in August 2024. The workshop is dedicated to the development of machine learning potentials with a particular focus on applications to solvation and reactions in solution and at solid-liquid interfaces.

Scope of the workshop:

In recent years, Machine Learning Potentials (MLPs) have attracted a lot of attention, and  many different methods have been proposed to date. By training on datasets derived from accurate quantum mechanical calculations, MLPs can in principle approximate the complex multidimensional potential energy surface with ab initio accuracy while yielding energies and forces at drastically reduced computational costs. There are now many examples of  the application of MLPs to liquids like water, molecules, and materials  like metals and oxides. However, MLPs for the combination of these  subsystems are still in their infancy, and only a few simulations of complex molecules in solution and of ideal single-crystal solid-liquid interfaces have been reported. For significant advances, numerous open  challenges need to be overcome, which prevent the routine application of  MLPs to complex systems. These are

• Access to accurate and robust reference data, in particular beyond DFT quality
• Improving the accuracy, transferability, and speed of MLPs
• Efficient large-scale simulations with accurate electrostatics employing variable charges
• More accurate incorporation of non-bonded long-range interactions
• Improved training strategies for interfaces and molecular solutions covering a large configuration space

The aim of the workshop is to bring together experts in these fields to discuss and develop solution strategies for these challenges.

Organizers:
Amin Alibakhshi ( Ruhr-Universität Bochum )
Jörg Behler ( Ruhr-Universität Bochum, Research Alliance Ruhr )
Ralf Drautz ( Ruhr-Universität Bochum )
Lars Schäfer ( Ruhr-Universität Bochum )

Invited speakers (confirmed):

Bingqing Cheng ( IST Austria )
Cecilia Clementi ( Freie Universität Berlin )
Gábor Csányi ( University of Cambridge )
János Daru ( Eötvös Loránd University Budapest )
Christoph Dellago ( University of Vienna )
Stefan Goedecker ( Universität Basel)
Teresa Head-Gordon ( UC Berkeley )
Stefan Kast ( TU Dortmund )
Dominik Marx ( Ruhr-Universität Bochum )
Markus Meuwly ( University of Basel )
Angelos Michaelides ( University of Cambridge )
Jörg Neugebauer ( MPIE, Düsseldorf )
Francesco Paesani ( UC San Diego )
Mariana Rossi ( MPI for the Structure and Dynamics of Matter )
Marialore Sulpizi ( Ruhr-Universität Bochum )
Alexandre Tkatchenko ( University of Luxembourg )
Mark E. Tuckerman ( New York University )
Julia Westermayr ( Universität Leipzig )

Registration and further information:

The workshop, which will start in the morning of August 27 and end in the evening August 29 2024, will take place in hybrid format with a limited number of places available on site. For registration and further information please visit the workshop webpage

https://www.cecam.org/workshop-details/1318