> One reason molecular data is so interesting from a machine learning standpoint is that one natural representation of a molecule is as a graph with atoms as no

> One reason molecular data is so interesting from a machine learning standpoint is that one natural representation of a molecule is as a graph with atoms as nodes and bonds as edges. Models that can leverage inherent symmetries in data will tend to generalize better — part of the success of convolutional neural networks on images is due to their ability to incorporate our prior knowledge about the invariances of image data (e.g. a picture of a dog shifted to the left is still a picture of a dog). Invariance to graph symmetries is a particularly desirable property for machine learning models that operate on graph data, and there has been a lot of interesting research in this area as well