Functional Ingredients: From Molecule to Market—AI-Enabled Design, Bioavailability, Consumer Impact, and Clinical Evidence

Functional ingredients such as dietary fibers, probiotics and prebiotics, polyphenols, omega-3 fatty acids, and bioactive peptides are increasingly central to food systems that aim to deliver health benefits beyond basic nutrition. This review explores how molecular structure, physicochemical properties, metabolism, and microbiome interactions affect bioactivity and bioavailability. We highlight advances in green extraction, encapsulation technologies, and 3D/4D printing that enhance the stability and targeted delivery of bioactives. AI-enabled tools for ingredient discovery, structure-activity modeling, and personalized formulation are also discussed. Sensory research and market insights inform strategies to improve consumer acceptance, while clinical studies provide evidence for cardiometabolic, immune, and cognitive benefits. Safety and regulatory aspects are addressed, particularly for emerging proteins and delivery systems. By integrating scientific and technological developments across disciplines, this review provides a comprehensive foundation for future research and commercialization of safe, effective, and personalized functional food products.