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 roles played by computational and experimental data generation and capture, polymer fingerprinting, machine-learning-based property prediction models, and algorithms for designing polymers meeting target property requirements. These efforts have culminated in the creation of an online polymer informatics platform to guide ongoing and future polymer discovery and design. Challenges that remain will be examined, and systematic steps that may be taken to extend the applicability of such informatics efforts to a wide range of technological domains will be discussed. These include strategies to deal with the data bottleneck, new methods to represent polymer morphology and processing conditions, and the applicability of emerging algorithms for design.
PSE AI Seminar