Predictive approaches for 3D ‐printing: Methods and approaches for polymeric materials

By bridging molecular‐level insights with macroscopic performance metrics, computational strategies are poised to transform how we design next‐generation 3D‐printable materials with enhanced precision, functionality, and sustainability. We present a critical overview examining the role of computational methods in advancing the design and application of 3D‐printable polymers. We cover key considerations—including solvation behavior, viscosity, gel point, mechanical properties, and polymer structure—as well as the design of new polymer functionalities. We highlight how a spectrum of physics‐based methods, ranging from quantum chemical to coarse‐grained simulations, can be leveraged to interrogate relevant polymer properties at multiple scales. In particular, we illustrate the growing impact of machine learning in accelerating polymer discovery and optimization. Such methods, whether applied independently or integrated into multi‐scale modeling frameworks, offer powerful tools for pre‐screening and selecting optimal formulations tailored to diverse 3D printing technologies and applications. Although challenges remain to integrate different approaches into workable prediction pipelines, the rate of advance and improvements in methods, data interoperability, and data quality, offer great promise of a ‘concept to print’ pipeline in the future. This article is categorized under: Structure and Mechanism > Computational Materials Science Data Science > Artificial Intelligence/Machine Learning Structure and Mechanism > Molecular Structures