Generative artificial intelligence based models optimization towards molecule design enhancement

Generative artificial intelligence based models optimization towards molecule design enhancement

Abstract Generative artificial intelligence (GenAI) models have emerged as a transformative tool for addressing the complex challenges of drug discovery, enabling the design of structurally diverse, chemically valid, and functionally relevant molecules. Despite significant advancements, the rapid ex...

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Bibliographic Details
Main Authors: Tarek Khater, Sara Awni Alkhatib, Aamna AlShehhi, Charalampos Pitsalidis, Anna Maria Pappa, Son Tung Ngo, Vincent Chan, Vi Khanh Truong
Format: Article
Language:English
Published: BMC 2025-08-01
Series:Journal of Cheminformatics
Subjects:
Generative AI
Molecular design
Optimization
Reinforcement learning
Chemical informatics
Drug discovery
Online Access:https://doi.org/10.1186/s13321-025-01059-4
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