Biological AIE Molecules: Innovations in Synthetic Design and AI‐Driven Discovery

Biological aggregation ‐induced emission (AIE) molecules offer significant advantages over synthetic organic fluorophores, particularly in biocompatibility, environmental sustainability, and emission properties in biological systems. Derived from biomolecules such as peptides, proteins, and nucleic acids, biological AIE molecules hold great promise for applications in biosensing, bioimaging, and target drug delivery. This review explores the design principles, mechanistic insights, and functional properties of biological AIE molecules whiles highlighting the role of artificial intelligence (AI) in accelerating their discovery and optimization. AI‐driven approaches, including machine learning and computational modeling, are transforming the identification and synthesis of AIE molecules by enabling precise structural modifications and enhanced fluorescence efficiency. These advancements are paving the way for the integration of AIE molecules in next‐generation smart biomedical devices, personalized medicine and sustainable technological applications. Emerging trends, including hybrid biomaterials, Ai‐guided molecular engineering, and advanced imaging techniques, are expanding the scope of biological AIE molecules in healthcare and environmental monitoring. The synergy between AI and biological AIE molecules is unlocking new frontiers in biomedical technology, enabling transformative advancements in material science and healthcare applications, and shaping the future of fluorescence‐ based diagnostics and therapeutics.