Chemistry-informed Macromolecule Graph Representation for Similarity Computation and Supervised Learning. - Somesh Mohapatra; Joyce An; Rafael Gómez-Bombarelli (CoRR, 2021)

Chemistry-informed macromolecule graph representation for similarity computation, unsupervised and supervised learning. - Somesh Mohapatra; Joyce An; Rafael Gómez-Bombarelli (Mach. Learn. Sci. Technol., 2022)