• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
搜索

Author:

Zhang, Jinli (Zhang, Jinli.) | Wang, Zhenbo (Wang, Zhenbo.) | Jiang, Zongli (Jiang, Zongli.) | Wu, Man (Wu, Man.) | Li, Chen (Li, Chen.) | Yamanishi, Yoshihiro (Yamanishi, Yoshihiro.)

Indexed by:

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.

Keyword:

Generative adversarial network Reinforcement learning Molecular generation Quantitative evaluation

Author Community:

  • [ 1 ] [Zhang, Jinli]Beijing Univ Technol, Fac Informat Technol, Beijing, Peoples R China
  • [ 2 ] [Wang, Zhenbo]Beijing Univ Technol, Fac Informat Technol, Beijing, Peoples R China
  • [ 3 ] [Jiang, Zongli]Beijing Univ Technol, Fac Informat Technol, Beijing, Peoples R China
  • [ 4 ] [Wu, Man]Keio Univ, Dept Informat & Comp Sci, Yokohama, Japan
  • [ 5 ] [Li, Chen]Nagoya Univ, Grad Sch Informat, Nagoya, Japan
  • [ 6 ] [Yamanishi, Yoshihiro]Nagoya Univ, Grad Sch Informat, Nagoya, Japan

Reprint Author's Address:

  • [Wu, Man]Keio Univ, Dept Informat & Comp Sci, Yokohama, Japan;;[Li, Chen]Nagoya Univ, Grad Sch Informat, Nagoya, Japan;;

Show more details

Related Keywords:

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:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

Affiliated Colleges:

Online/Total:661/5315405
Address:BJUT Library(100 Pingleyuan,Chaoyang District,Beijing 100124, China Post Code:100124) Contact Us:010-67392185
Copyright:BJUT Library Technical Support:Beijing Aegean Software Co., Ltd.