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 …

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 …

AI-assisted discovery of high-temperature dielectrics for energy storage

R Gurnani, S Shukla, D Kamal, C Wu, J Hao… - Nature …, 2024 - nature.com
Electrostatic capacitors play a crucial role as energy storage devices in modern electrical
systems. Energy density, the figure of merit for electrostatic capacitors, is primarily …

Application of digital methods in polymer science and engineering

T Schuett, P Endres, T Standau… - Advanced Functional …, 2024 - Wiley Online Library
The development of new polymer materials is an emerging field for more than 100 years.
However, it is currently facing major challenges and the application of digital methods can …

Machine learning-assisted design of advanced polymeric materials

L Gao, J Lin, L Wang, L Du - Accounts of Materials Research, 2024 - ACS Publications
Conspectus Polymeric material research is encountering a new paradigm driven by
machine learning (ML) and big data. The ML-assisted design has proven to be a successful …

Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning

BK Phan, KH Shen, R Gurnani, H Tran… - npj Computational …, 2024 - nature.com
Abstract Machine learning (ML) models for predicting gas permeability through polymers
have traditionally relied on experimental data. While these models exhibit robustness within …

Heat-resistant polymer discovery by utilizing interpretable graph neural network with small data

H Qiu, J Wang, X Qiu, X Dai, ZY Sun - Macromolecules, 2024 - ACS Publications
Polymers with exceptional heat resistance are critically valuable in numerous domains,
particularly as essential components of flexible organic light-emitting diodes. Among these …

Accelerating materials discovery for polymer solar cells: data-driven insights enabled by natural language processing

P Shetty, A Adeboye, S Gupta, C Zhang… - Chemistry of …, 2024 - ACS Publications
We present a simulation of various active learning strategies for the discovery of polymer
solar cell donor/acceptor pairs using data extracted from the literature spanning∼ 20 years …

A model ensemble approach enables data-driven property prediction for chemically deconstructable thermosets in the low-data regime

YS AlFaraj, S Mohapatra, P Shieh… - ACS Central …, 2023 - ACS Publications
Thermosets present sustainability challenges that could potentially be addressed through
the design of deconstructable variants with tunable properties; however, the combinatorial …

PolyID: Artificial intelligence for discovering performance-advantaged and sustainable polymers

AN Wilson, PC St John, DH Marin, CB Hoyt… - …, 2023 - ACS Publications
A necessary transformation for a sustainable economy is the transition from fossil-derived
plastics to polymers derived from biomass and waste resources. While renewable …