Emerging materials intelligence ecosystems propelled by machine learning

R Batra, L Song, R Ramprasad - Nature Reviews Materials, 2021 - nature.com
The age of cognitive computing and artificial intelligence (AI) is just dawning. Inspired by its
successes and promises, several AI ecosystems are blossoming, many of them within the …

Polymer informatics: Current status and critical next steps

L Chen, G Pilania, R Batra, TD Huan, C Kim… - Materials Science and …, 2021 - Elsevier
Artificial intelligence (AI) based approaches are beginning to impact several domains of
human life, science and technology. Polymer informatics is one such domain where AI and …

Machine learning in materials science: From explainable predictions to autonomous design

G Pilania - Computational Materials Science, 2021 - Elsevier
The advent of big data and algorithmic developments in the field of machine learning (and
artificial intelligence, in general) have greatly impacted the entire spectrum of physical …

Polymer design using genetic algorithm and machine learning

C Kim, R Batra, L Chen, H Tran… - Computational Materials …, 2021 - Elsevier
Data driven or machine learning (ML) based methods have been recently used in materials
science to provide quick material property predictions. Although powerful and robust, these …

Machine-Learning-Guided Discovery of 19F MRI Agents Enabled by Automated Copolymer Synthesis

M Reis, F Gusev, NG Taylor, SH Chung… - Journal of the …, 2021 - ACS Publications
Modern polymer science suffers from the curse of multidimensionality. The large chemical
space imposed by including combinations of monomers into a statistical copolymer …

Machine learning in polymer informatics

W Sha, Y Li, S Tang, J Tian, Y Zhao, Y Guo, W Zhang… - InfoMat, 2021 - Wiley Online Library
Polymers have been widely used in energy storage, construction, medicine, aerospace, and
so on. However, the complexity of chemical composition and morphology of polymers has …

Chemically specific coarse‐graining of polymers: methods and prospects

S Dhamankar, MA Webb - Journal of Polymer Science, 2021 - Wiley Online Library
Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Discovery of energy storage molecular materials using quantum chemistry-guided multiobjective bayesian optimization

G Agarwal, HA Doan, LA Robertson, L Zhang… - Chemistry of …, 2021 - ACS Publications
Redox flow batteries (RFBs) are a promising technology for stationary energy storage
applications due to their flexible design, scalability, and low cost. In RFBs, energy is carried …

[HTML][HTML] Pragmatic generative optimization of novel structural lattice metamaterials with machine learning

AP Garland, BC White, SC Jensen, BL Boyce - Materials & Design, 2021 - Elsevier
Metamaterials, otherwise known as architected or programmable materials, enable
designers to tailor mesoscale topology and shape to achieve unique material properties that …

Data-driven algorithms for inverse design of polymers

K Sattari, Y Xie, J Lin - Soft Matter, 2021 - pubs.rsc.org
The ever-increasing demand for novel polymers with superior properties requires a deeper
understanding and exploration of the chemical space. Recently, data-driven approaches to …