16/05/2022

Registration open at the workshop: METHODS IN MOLECULAR SIMULATIONS AND MACHINE LEARNING (MMSML)

The MMSML Workshop will be held at the Barcelona Biomedical Research Park (PRBB) from 14th to 16th of July 2022 and is organized by the Computational Science group of GRIB led by Gianni de Fabritiis as part of the training activities of CompBioMed2, a European Commission H2020 funded Centre of Excellence focused on the use and development of computational methods for biomedical applications. 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.

Research Topics:

• How to develop new ML potentials in the context of physics-based molecular modelling and simulations.
• What software infrastructure is required to support hybrid ML- 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.
• What is the role of quantum computers and special hardware in quantum chemistry

Registration at the web of the event