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Author:

Zhang, J. (Zhang, J..) | Wang, Z. (Wang, Z..) | Jiang, Z. (Jiang, Z..) | Wu, M. (Wu, M..) | Li, C. (Li, C..) | Yamanishi, Y. (Yamanishi, Y..)

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EI Scopus SCIE

Abstract:

Deep generative models have been widely used in molecular generation tasks because they can save time and cost in drug development compared with traditional methods. Previous studies based on generative adversarial network (GAN) models typically employ reinforcement learning (RL) to constrain chemical properties, resulting in efficient and novel molecules. However, such models have poor performance in generating molecules due to instability in training. Therefore, quantitative evaluation of existing molecular generation models, especially GAN models, is necessary. This study aims to evaluate the performance of discrete GAN models using RL in molecular generation tasks and explore the impact of different factors on model performance. Through evaluation experiments on QM9 and ZINC datasets, the results show that noise sampling distributions, training epochs, and training data volumes can affect the performance of molecular generation. Finally, we provide strategies for stable training and improved performance for GAN models. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.

Keyword:

Generative adversarial network Reinforcement learning Quantitative evaluation Molecular generation

Author Community:

  • [ 1 ] [Zhang J.]Faculty of Information Technology, Beijing University of Technology, Beijing, China
  • [ 2 ] [Wang Z.]Faculty of Information Technology, Beijing University of Technology, Beijing, China
  • [ 3 ] [Jiang Z.]Faculty of Information Technology, Beijing University of Technology, Beijing, China
  • [ 4 ] [Wu M.]Department of Information and Computer Science, Keio University, Yokohama, Japan
  • [ 5 ] [Li C.]Graduate School of Informatics, Nagoya University, Nagoya, Japan
  • [ 6 ] [Yamanishi Y.]Graduate School of Informatics, Nagoya University, Nagoya, Japan

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Source :

Software Quality Journal

ISSN: 0963-9314

Year: 2024

Issue: 2

Volume: 32

Page: 791-819

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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