A systematic survey and benchmark of four deep learning paradigms for molecular property prediction that organizes the field, critiques current data practices, and outlines three future directions.
Chemformer: a pre-trained transformer for computational chemistry.Machine Learning: Science and Technology, 3(1):015022, jan 2022
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A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era
A systematic survey and benchmark of four deep learning paradigms for molecular property prediction that organizes the field, critiques current data practices, and outlines three future directions.