Learning representations of molecules and materials with atomistic neural networks (1812.04690v1)

Abstract: Deep Learning has been shown to learn efficient representations for structured data such as image, text or audio. In this chapter, we present neural network architectures that are able to learn efficient representations of molecules and materials. In particular, the continuous-filter convolutional network SchNet accurately predicts chemical properties across compositional and configurational space on a variety of datasets. Beyond that, we analyze the obtained representations to find evidence that their spatial and chemical properties agree with chemical intuition.