This repository contains the PyTorch implementation of the paper "Empowering Active Learning for 3D Molecular Graphs with Geometric Graph Isomorphism", R.Subedi*, L.Wei*, W.Gao*, S.Chakraborty, Y.Liu.

Abstract: The GraphBLAS high performance library standard has yielded capabilities beyond enabling graph algorithms to be readily expressed in the language of linear algebra. These GraphBLAS ...