Graph-based molecular Pareto optimisation.

ABSTRACT: Computer-assisted design of small molecules has experienced a resurgence in academic and industrial interest due to the widespread use of data-driven techniques such as deep generative models. While the ability to generate molecules that fulfil required chemical properties is encouraging, the use of deep learning models requires significant, if not prohibitive, amounts of data and computational power. At the same time, open-sourcing of more traditional techniques such as graph-based genetic algorithms for molecular optimisation [Jensen, Chem. Sci., 2019, 12, 3567-3572] has shown that simple and training-free algorithms can be efficient and robust alternatives. Further research alleviated the common genetic algorithm issue of evolutionary stagnation by enforcing molecular dive

SUBMITTER: Verhellen J 

PROVIDER: S-EPMC9241971 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature