# Molecular Generative Adversarial Network with Multi-Property Optimization

arXiv: https://arxiv.org/abs/2404.00081 · HTML: https://mlsanity.com/paper/2404.00081/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 20 of its 49 references that are in the map.
- First posted on arXiv 29 Mar 2024.

## Builds on (most cited first, 20 of 20)

- [GPT-4 Technical Report](https://mlsanity.com/paper/2303.08774/) (2023)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Glow: Generative Flow with Invertible 1x1 Convolutions](https://mlsanity.com/paper/1807.03039/) (2018)
- [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://mlsanity.com/paper/1802.04364/) (2018)
- [DiGress: Discrete Denoising diffusion for graph generation](https://mlsanity.com/paper/2209.14734/) (2022)
- [MolGAN: An implicit generative model for small molecular graphs](https://mlsanity.com/paper/1805.11973/) (2018)
- [SeqGAN: Sequence Generative Adversarial Nets with Policy Gradient](https://mlsanity.com/paper/1609.05473/) (2016)
- [GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation](https://mlsanity.com/paper/2001.09382/) (2020)
- [Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations](https://mlsanity.com/paper/2202.02514/) (2022)
- [Molecular De Novo Design through Deep Reinforcement Learning](https://mlsanity.com/paper/1704.07555/) (2017)
- [MoFlow: An Invertible Flow Model for Generating Molecular Graphs](https://mlsanity.com/paper/2006.10137/) (2020)
- [GraphDF: A Discrete Flow Model for Molecular Graph Generation](https://mlsanity.com/paper/2102.01189/) (2021)
- [Understanding the impact of entropy on policy optimization](https://mlsanity.com/paper/1811.11214/) (2018)
- [Discriminative Embeddings of Latent Variable Models for Structured Data](https://mlsanity.com/paper/1603.05629/) (2016)
- [Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models](https://mlsanity.com/paper/1705.10843/) (2017)
- [MaskGAN: Better Text Generation via Filling in the______](https://mlsanity.com/paper/1801.07736/) (2018)
- [Categorical Normalizing Flows via Continuous Transformations](https://mlsanity.com/paper/2006.09790/) (2020)
- [Training language GANs from Scratch](https://mlsanity.com/paper/1905.09922/) (2019)
- [iFlow: Numerically Invertible Flows for Efficient Lossless Compression via a Uniform Coder](https://mlsanity.com/paper/2111.00965/) (2021)
- [Diffusing on Two Levels and Optimizing for Multiple Properties: A Novel Approach to Generating Molecules with Desirable Properties](https://mlsanity.com/paper/2310.04463/) (2023)

## Built on by (most cited first, 1 of 1)

- [QCA-MolGAN: Quantum Circuit Associative Molecular GAN with Multi-Agent Reinforcement Learning](https://mlsanity.com/paper/2509.05051/) (2025)

## Abstract (arXiv)

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 source code will be released upon acceptance of the paper.