Department of Engineering / Profiles / Professor Gábor Csányi

Department of Engineering

Professor Gábor Csányi


Gábor Csányi

Professor of Molecular Modelling

Academic Division: Mechanics, Materials and Design

Research group: Applied Mechanics

Telephone: +44 1223 7 66966



Research interests

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.

Listen to a podcast about this work, part of the Materials and Megabytes series!

Watch a video of a research seminar in Edinburgh at ICMS given in the spring of 2019 on machine learning, materials science, and the GAP models. 

A much older lecture (2015) at IPAM as part of the long program on machine learning for many-particle systems. 

Strategic themes

Complex, resilient and intelligent systems

Some of the modelling work may have applications in robust optimisation, and also in understanding materials failure.