B Rozemberczki, CT Hoyt, A Gogleva, P Grabowski…
arXiv preprint arXiv …, 2022
Drug Discovery Published: (Sep/2022)
DOI: https://doi.org/10.48550/arXiv.2202.05240
Abstract:
In this paper, we introduce ChemicalX, a PyTorch-based deep learning library designed for providing a range of state of the art models to solve the drug pair scoring task. The primary objective of the library is to make deep drug pair scoring models accessible to machine learning researchers and practitioners in a streamlined framework. The design of ChemicalX reuses existing high level model training utilities, geometric deep learning, and deep chemistry layers from the …
