Predictive Design of Sustainable Biobased Packaging via Machine Intelligence for Improved Postharvest Preservation

The widespread use of petrochemical-based plastics in food packaging raises environmental concerns and lacks antimicrobial properties, limiting protection against microbial contamination. While biobased nanocomposites offer a sustainable alternative, optimizing their formulations remains challenging due to a vast materials library, inefficient trial-and-error experimentation, and complex multi-property requirements. Herein, a data-driven workflow integrating robotic automation, machine learning predictions, density functional theory (DFT) simulations, and life cycle assessment (LCA) is developed to accelerate the discovery of sustainable biobased packaging materials, enabling enhanced postharvest preservation with a reduced environmental footprint. An automated pipetting robot formulates 2,420 biobased nanocomposites, and their film quality data train an artificial neural network classifier, defining a design space. Within this space, 16 active learning loops iteratively fabricate and characterize 343 biobased nanocomposites, generating a high-quality experimental dataset. Leveraging this dataset and DFT simulations, a prediction model is constructed to explore ~1 billion formulations, identifying biobased nanocomposites with superior mechanical resilience and tunable transparency. Among them, a Cu2+-incorporated, chitosan-rich film further demonstrates moisture absorption, oxygen impermeability, and antimicrobial performance, outperforming conventional plastic wraps and extending the shelf life of postharvest produce. To further enhance sustainability, LCA-informed feedback is integrated into predictive modeling, refining nanocomposite formulations to minimize environmental impact. Additionally, a data-sharing platform is created, featuring forward prediction and inverse design capabilities to promote community adoption. This integrative approach significantly accelerates the development of high-performance biobased packaging and paves the way for a more sustainable and antimicrobial alternative to conventional plastics.