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 and other data intensive techniques to physics, chemistry and material science and in particular to the problem of deriving force fields (interatomic potentials) from ab initio electronic structure data.

Gábor is also interested in statistical problems in molecular dynamics, e.g. in enhanced sampling algorithms that can be used to explore the global configuration space of materials and molecules. He contributes to the running of the Lennard-Jones Center in Cambridge which brings together modellers who work on the atomic scale.