During 14-16 July 2022, Acellera and Universitat Pompeu Fabra are co-organizing the MMSML Workshop, a three-day get together of discussions, activities and short talks around the future of molecular simulations.

Molecular simulations are changing. Quantum and classical simulations are converging thanks to more accurate machine learning potentials that allow for richer physics. Machine learning potentials, as universal many-body function approximators, might be capable of delivering the next generation of force fields when combined with physics-based potentials, blurring the boundary between quantum mechanics, molecular mechanics and coarse-grained simulations into a cohesive methodology. This workshop brings together leading voices in the field to share their experiences and advance these scientific problems towards next generation molecular simulations.

Key research topics:

    • How to develop new ML potentials in the context of physics-based molecular modeling and simulations.
    • What software infrastructure is required to support hybrid ML-based and physics-based simulations.
    • How to handle charges and long-range interactions.
    • How to extend machine learning potentials to charge transfer and reactions.
    • How to optimize neural network calculations, latency, CUDA graphs, tensor cores.
    • The role of quantum computers and special hardware in quantum chemistry.

The workshop is part of the training activities of the CompBioMed2 H2020 project.

Registration to the event is now open, there is a limited number of spots available.

About CompBioMed2
Comprising members from academia, industry and the healthcare sector, CompBioMed2 has established itself as a hub for practitioners in the field, successfully nucleating a substantial body of research, education, training, innovation and outreach within the nascent field of Computational Biomedicine.