Huan Tran, Rishi Gurnani, Chiho Kim, Ghanshyam Pilania, Ha-Kyung Kwon, Ryan P. Lively, Rampi Ramprasad
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引用次数: 0
Abstract
Artificial intelligence (AI)-based methods continue to make inroads into accelerated materials design and development. Here, we review AI-enabled advances made in the subfield of polymer informatics, with a particular focus on the design of application-specific practical polymeric materials. We consider exemplar design attempts within a few critical and emerging application spaces, including materials designs for storing, producing and conserving energy, and those that can prepare us for a sustainable economy powered by recyclable and/or biodegradable polymers. AI-powered workflows help to efficiently search the staggeringly large chemical and configurational space of materials, using modern machine-learning (ML) algorithms to solve ‘forward’ and ‘inverse’ materials design problems. A theme explored throughout this Review is a practical informatics-based design protocol that involves creating a set of application-specific target property criteria, building ML model predictors for those relevant target properties, enumerating or generating a tangible population of viable polymers, and selecting candidates that meet design recommendations. The protocol is demonstrated for several energy- and sustainability-related applications. Finally, we offer our outlook on the lingering obstacles that must be overcome to achieve widespread adoption of informatics-driven protocols in industrial-scale materials development. Artificial intelligence (AI)-based methods continue to make inroads into accelerated materials design and development. This Review focuses on AI-enabled advances in polymer informatics, highlighting practical design protocols and exemplar applications in energy and sustainability, while also addressing challenges to industrial adoption.
期刊介绍:
Nature Reviews Materials is an online-only journal that is published weekly. It covers a wide range of scientific disciplines within materials science. The journal includes Reviews, Perspectives, and Comments.
Nature Reviews Materials focuses on various aspects of materials science, including the making, measuring, modelling, and manufacturing of materials. It examines the entire process of materials science, from laboratory discovery to the development of functional devices.