Small data machine learning in materials science

P Xu, X Ji, M Li, W Lu - npj Computational Materials, 2023 - nature.com
This review discussed the dilemma of small data faced by materials machine learning. First,
we analyzed the limitations brought by small data. Then, the workflow of materials machine …

Knowledge-integrated machine learning for materials: lessons from gameplaying and robotics

K Hippalgaonkar, Q Li, X Wang, JW Fisher III… - Nature Reviews …, 2023 - nature.com
As materials researchers increasingly embrace machine-learning (ML) methods, it is natural
to wonder what lessons can be learned from other fields undergoing similar developments …

Machine learning enables interpretable discovery of innovative polymers for gas separation membranes

J Yang, L Tao, J He, JR McCutcheon, Y Li - Science Advances, 2022 - science.org
Polymer membranes perform innumerable separations with far-reaching environmental
implications. Despite decades of research, design of new membrane materials remains a …

Phonon-engineered extreme thermal conductivity materials

X Qian, J Zhou, G Chen - Nature Materials, 2021 - nature.com
Materials with ultrahigh or low thermal conductivity are desirable for many technological
applications, such as thermal management of electronic and photonic devices, heat …

Applied machine learning as a driver for polymeric biomaterials design

SM McDonald, EK Augustine, Q Lanners… - Nature …, 2023 - nature.com
Polymers are ubiquitous to almost every aspect of modern society and their use in medical
products is similarly pervasive. Despite this, the diversity in commercial polymers used in …

Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery

AS Rosen, SM Iyer, D Ray, Z Yao, A Aspuru-Guzik… - Matter, 2021 - cell.com
The modular nature of metal–organic frameworks (MOFs) enables synthetic control over
their physical and chemical properties, but it can be difficult to know which MOFs would be …

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 …

Predicting materials properties with little data using shotgun transfer learning

H Yamada, C Liu, S Wu, Y Koyama, S Ju… - ACS central …, 2019 - ACS Publications
There is a growing demand for the use of machine learning (ML) to derive fast-to-evaluate
surrogate models of materials properties. In recent years, a broad array of materials property …

A graph representation of molecular ensembles for polymer property prediction

M Aldeghi, CW Coley - Chemical Science, 2022 - pubs.rsc.org
Synthetic polymers are versatile and widely used materials. Similar to small organic
molecules, a large chemical space of such materials is hypothetically accessible …

Benchmarking machine learning models for polymer informatics: an example of glass transition temperature

L Tao, V Varshney, Y Li - Journal of Chemical Information and …, 2021 - ACS Publications
In the field of polymer informatics, utilizing machine learning (ML) techniques to evaluate the
glass transition temperature T g and other properties of polymers has attracted extensive …