Professor of Molecular Modelling
Academic Division: Mechanics, Materials and Design
Research group: Applied Mechanics
Telephone: +44 1223 7 66966
Gábor Csányi is an expert in atomistic simulation, particularly in multi scale modelling that couples quantum mechanics to larger length scales. He is currently engaged in applying machine learning techniques to materials modelling problems e.g. deriving force fields (interatomic potentials) from ab initio data. He is also interested in statistical problems in molecular dynamics, e.g. in enhanced sampling algorithms that can be used to automate the calculation of phase diagrams from atomistic models.
I help run an informal meeting called Machine Learning Discussion Group (MLDG) at which we discuss the application of machine learning to physics, chemistry and materials science problems. You can subscribe to the MLDG mailing list (with a current Cambridge network ID), and get information about the talks.
Audio and Video
A seminar at IPAM on machine learning and force fields for materials and molecules, part of the "Machine Learning for Physics and the Physics of Learning" programme in the fall of 2019.
A seminar in Edinburgh at ICMS given in the spring of 2019 on machine learning, materials science, and the Gaussian Approximation Potential (GAP) models.
A podcast by Physics World (my bit starts at around 22:25, 12 minutes long) in which the general idea machine learning in the physical sciences is discussed, along with open access publishing (October 2019).