In this workshop, we overview the basics of Docker and Singularity. (Working knowledge of Singularity as given in the workshop ( is desirable.) Distributed training using TensorFlow and Horovod frameworks on a supercomputer will be covered. Moreover, it will be shown how to use Singularity containers in conjunction with TensorFlow and Horovod to upscale an AI app.
This workshop will take you from the representation of graphs and finite sets as inputs for neural networks to the implementation of full GNNs for a variety of tasks. You will learn about the central concepts used in GNNs in a hands-on setting using Jupyter Notebooks and a series of coding exercises. While the workshop will use problems from the field of chemistry as an example for applications, the skills you learn can be transferred to any domain where finite set or graph-based representations of data are appropriate. From GNNs, we will make the leap to Transformer architectures, and explain the conceptual ties between the two.