Polymers & Formulations Informatics - Recent Developments & Critical Next Steps

Name Dr. Chiho Kim
Affiliation School of Materials Science and Engineering, Georgia Institute of Technology & Matmerize, Inc.

Abstract

The Materials Genome Initiative (MGI) has heralded a sea change in the philosophy of materials design. In an increasing number of applications, the successful deployment of novel materials has benefited from the use of computational, experimental and informatics methodologies. Here, we describe the role played by computational and experimental data generation, capture and management, polymer fingerprinting, machine-learning based property prediction models, algorithms for designing polymers meeting target property requirements, and how prior physics knowledge may be incorporated with polymer informatics workflows. These efforts have culminated in the creation of an online Polymer Informatics platform, to guide ongoing and future polymer discovery and design. Systematic steps that may be taken to apply such informatics efforts to a wide range of technological domains will be discussed. These include strategies to deal with the data bottleneck, methods to represent polymer formulations, morphology and processing conditions, and the applicability of emerging information fusion, physics enforcement, language models and generative AI algorithms to accelerate materials development.