"AI in chemistry and beyond" seminar "AI4Science at Microsoft Research" by Rianne van den Berg

 In July 2022 Microsoft announced a new global team in Microsoft Research, spanning the UK, China and the Netherlands, to focus on AI for science. In September 2022 we announced that we have also opened a new lab in Berlin, Germany. In this talk I will first discuss the research areas that we are currently exploring in AI4Science at Microsoft Research in Cambridge (UK), Amsterdam and in our new lab in Berlin, covering topics such as drug discovery, material generation, neural PDE solvers, electronic structure theory and computational catalysis. Then I will dive a little deeper into our recent work on Clifford Neural layers for PDE modeling. The PDEs of many physical processes describe the evolution of scalar and vector fields. In order to take into account the correlation between these different fields and their internal components, we represent these fields as multivectors, which consist of scalar, vector, as well as higher-order components. Their algebraic properties, such as multiplication, addition and other arithmetic operations can be described by Clifford algebras, which we use to design Clifford convolutions and Clifford Fourier transforms. We empirically evaluate the benefit of Clifford neural layers by replacing convolution and Fourier operations in common neural PDE surrogates by their Clifford counterparts on two-dimensional Navier-Stokes and weather modeling tasks, as well as three-dimensional Maxwell equations.