<p>Recent advances in artificial intelligence (AI) and machine learning (ML) are revolutionizing nanopharmaceutical development by enabling data-driven formulation design, process optimization, and prediction of biological performance. AI encompasses computational systems that mimic human cognitive functions, while ML utilizes large datasets to generate predictive models capable of managing complex pharmaceutical variables. Deep learning, a subset of ML, further refines this capability through multilayered neural networks that enhance decision-making and model precision. Integration of AI/ML into nanopharmaceutical research requires structured workflows encompassing data curation, cleaning, annotation verification, algorithm selection, and model validation to ensure reliability and reproducibility. In parallel, the pharmaceutical industry increasingly embraces the Quality by Design (QbD) framework to address raw material variability, limited process control, and incomplete understanding of critical formulation and process parameters. QbD provides a systematic, risk-based approach to embedding quality from the earliest development stages by defining Quality Target Product Profiles (QTPPs), identifying Critical Quality Attributes (CQAs), and controlling Critical Material Attributes (CMAs) and Critical Process Parameters (CPPs). The convergence of AI/ML with QbD principles holds transformative potential for nanopharmaceuticals by enhancing predictive accuracy, minimizing experimental burden, and ensuring consistent, safe, and high-quality products. This review critically examines this integration, explores regulatory perspectives, and highlights current applications, challenges, and opportunities, offering a roadmap for efficient development, clinical translation, and commercialization of robust nanopharmaceutical formulations.</p> Graphical Abstract <p></p>