Title: The Fifth Paradigm of Scientific Discovery

Abstract: I will argue that we may be at the beginning of a new paradigm of scientific discovery based on deep learning combined with ab initio simulation of physical processes. We envision a system where simulations generate data to train neural surrogate models that in turn will accelerate simulations. The result will be an active learning framework where accurate data is acquired when the surrogate model is uncertain about it’s predictions. We will argue this hybrid approach can accelerate scientific discovery, for instance the the search for new drugs, and materials.