Deep Evolutionary Learning for Molecular Design

Karl Grantham

doi:10.1109/MCI.2022.3155308

Deep Evolutionary Learning for Molecular Design

2022-05-01

14

OA

AI

Mohammad Sajjad Ghaemi

A

Alain Tchagang

李一峰 (Yifeng Li) *

DOI：10.1109/MCI.2022.3155308

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Abstract

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In this paper, a prototypical deep evolutionary learning (DEL) process is proposed to integrate deep generative model and multi-objective evolutionary computation for molecular design. Our approach enables (1) evolutionary operations in the latent space of the generative model, rather than the structural space, to generate promising novel molecular structures for the next evolutionary generation, and (2) generative model fine-tuning using newly generated high-quality samples. Thus, DEL implements a data-model co-evolution concept which improves both sample population and generative model learning. Experiments on public datasets indicate that the sample population obtained by DEL exhibits improvement on property distributions, and dominates samples generated by other baseline molecular optimization algorithms. Furthermore, comparisons with a range of deep generative models show that DEL is beneficial for improving sample populations.

Keywords:

Computational modeling

Social factors

Evolutionary computation

Statistics

Optimization

Deep learning

Generative adversarial networks

Molecular computing

Deep Evolutionary Learning for Molecular Design

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