Recent advances in modeling structure–property relations in biomimetic materials at the molecular and continuum scales

Abstract Biomimetic materials, inspired by nature's evolutionary designs, offer exceptional mechanical properties that have revolutionized the fields of structural resilience, impact resistance, and fracture mitigation. This review provides a comprehensive overview of recent advances in the modeling and simulations of structure–property relationships in key biomimetic systems, including nacre, dactyl club, spider silk, and bone, across the molecular and continuum scales. Emphasis is placed on how these biological archetypes have been translated into synthetic counterparts using computational tools such as molecular dynamics simulations and finite element method, enabling precise investigations into deformation, fracture, and energy dissipation mechanisms under high‐strain rate scenarios like ballistic and impact loading conditions. Furthermore, the review explores the growing potential of artificial intelligence and machine learning to accelerate the design, optimization, and discovery of next‐generation biomimetic materials with superior mechanical properties. This review highlights the advances that have bridged the gap between biological inspiration and engineering applications, providing direction for future research in high‐performance, multifunctional biomimetic materials.