Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms
This study examines the effectiveness of generative models in drug discovery, material science, and polymer science, aiming to overcome constraints associated with traditional inverse design methods relying on heuristic rules. Generative models generate synthetic data resembling real data, enabling deep learning model training without extensive labeled datasets. They prove valuable in creating virtual libraries of molecules for material science and facilitating drug discovery by generating molecules with specific properties. While generative adversarial networks (GANs) are explored for these purposes, mode collapse restricts their efficacy, limiting novel structure variability. To address this, we introduce a masked language model (LM) inspired by natural language processing. Although LMs alone can have inherent limitations, we propose a hybrid architecture combining LMs and GANs to efficiently generate new molecules, demonstrating superior performance over standalone masked LMs, particularly for smaller population sizes. This hybrid LM-GAN architecture enhances efficiency in optimizing properties and generating novel samples.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 2324039
- Journal Information:
- Patterns, Vol. 5, Issue 14; ISSN 2666-3899
- Publisher:
- Cell PressCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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