Design of functional and sustainable polymers assisted by artificial intelligence

H Tran, R Gurnani, C Kim, G Pilania, HK Kwon… - Nature Reviews …, 2024 - nature.com
Artificial intelligence (AI)-based methods continue to make inroads into accelerated
materials design and development. Here, we review AI-enabled advances made in the …

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 …

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 …

Bioactive synthetic polymers

K Jung, N Corrigan, EHH Wong, C Boyer - Advanced Materials, 2022 - Wiley Online Library
Synthetic polymers are omnipresent in society as textiles and packaging materials, in
construction and medicine, among many other important applications. Alternatively, natural …

Machine learning on a robotic platform for the design of polymer–protein hybrids

MJ Tamasi, RA Patel, CH Borca, S Kosuri… - Advanced …, 2022 - Wiley Online Library
Polymer–protein hybrids are intriguing materials that can bolster protein stability in non‐
native environments, thereby enhancing their utility in diverse medicinal, commercial, and …

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 …

polyBERT: a chemical language model to enable fully machine-driven ultrafast polymer informatics

C Kuenneth, R Ramprasad - Nature Communications, 2023 - nature.com
Polymers are a vital part of everyday life. Their chemical universe is so large that it presents
unprecedented opportunities as well as significant challenges to identify suitable application …

Graph rationalization with environment-based augmentations

G Liu, T Zhao, J Xu, T Luo, M Jiang - Proceedings of the 28th ACM …, 2022 - dl.acm.org
Rationale is defined as a subset of input features that best explains or supports the
prediction by machine learning models. Rationale identification has improved the …

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 …

TransPolymer: a Transformer-based language model for polymer property predictions

C Xu, Y Wang, A Barati Farimani - npj Computational Materials, 2023 - nature.com
Accurate and efficient prediction of polymer properties is of great significance in polymer
design. Conventionally, expensive and time-consuming experiments or simulations are …