Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species. This work introduces ElemeNet, a unified, general-purpose software package for molecular machine learning. The ElemeNet software package enables the training of advanced ML models for diverse properties and datasets with an enlarged range of...
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic Table
Heather J Kulik; Jacob W Toney

