InstGAN: Instant Actor-Critic-Driven GAN for De Novo Molecule Generation and Property Optimization
InstGAN: Instant Actor-Critic-Driven GAN for De Novo Molecule Generation and Property Optimization
Huidong Tang, Chen Li, Sayaka Kamei, Yoshihiro Yamanishi, Yasuhiko Morimoto
Proceedings of the Thirty-Fourth International Joint Conference on Artificial Intelligence
Main Track. Pages 6236-6244.
https://doi.org/10.24963/ijcai.2025/694
Deep generative models, such as generative adversarial networks (GANs), have been employed for de~novo molecular generation in drug discovery. Most prior studies have utilized reinforcement learning (RL) algorithms, particularly Monte Carlo tree search (MCTS), to handle the discrete nature of molecular representations in GANs. However, due to the inherent instability in training GANs and RL models, along with the high computational cost associated with MCTS sampling, MCTS RL-based GANs struggle to scale to large chemical databases. To tackle these challenges, this study introduces a novel GAN based on actor-critic RL with instant and global rewards, called InstGAN, to generate molecules at the token-level with multi-property optimization. Furthermore, maximized information entropy is leveraged to alleviate the mode collapse. The experimental results demonstrate that InstGAN outperforms other baselines, achieves comparable performance to state-of-the-art models, and efficiently generates molecules with multi-property optimization. The code is available at: https://github.com/tang777777/InstGAN.
Keywords:
Machine Learning: ML: Applications
Multidisciplinary Topics and Applications: MTA: Bioinformatics
