Generalizable, Fast, and Accurate DeepQSPR with fastprop Part 1: Framework and Benchmarks

arXiv:2404.02058v1 Announce Type: new
Abstract: Quantitative Structure Property Relationship studies aim to define a mapping between molecular structure and arbitrary quantities of interest. This was historically accomplished via the development of descriptors which requires significant domain expertise and struggles to generalize. Thus the field has morphed into Molecular Property Prediction and been given over to learned representations which are highly generalizable. The paper introduces fastprop, a DeepQSPR framework which uses a cogent set of molecular level descriptors to meet and …

abstract aim arxiv benchmarks cs.lg development domain expertise framework mapping part physics.chem-ph property quantitative relationship studies type via