(108b) AI-Driven Materials Innovation for Industry 4.0: The PolymRizeTM Approach

The Materials Genome Initiative (MGI) and Industry 4.0 have heralded a sea change in the philosophy of materials and chemical formulations design. In an increasing number of applications, the successful deployment of novel materials and chemical formulations has benefited from the use of artificial intelligence (AI) coupled with experiment. Here, I will use the example of polymeric materials to describe the critical components of this transformative AI-based approach, including computational and experimental data generation and capture, polymer fingerprinting, algorithms for machine-learning based property prediction (polyGNN, polyBERT, etc.) and for the design of polymers meeting target property requirements (polyG2G, chemical variants, etc.), and finally, how prior physics knowledge can be woven into polymer informatics workflows. These efforts have led to PolymRize^TM, an accessible online platform for materials discovery and design, enabling faster and more cost-effective innovation. PolymRize^TM may be used with or without coding or specialized knowledge, making AI tools accessible to a wide range of users.