Molecular Representations for Machine Learning
Grier M. Jones, Brittany Story, Vasileios Maroulas, Konstantinos D. Vogiatzis · ACS in focus · 2023
This primer helps the reader understand the basic categories of molecular representations and provides computational tools to generate molecular descriptors in each of these categories. After reading this primer, you will be able to use various methods to generate machine and/or human interpretable representations of molecular systems for inputs to machine learning models or for general chemical data science applications.