Review of machine learning‐driven design of polymer‐based dielectrics

MX Zhu, T Deng, L Dong, JM Chen… - IET …, 2022 - Wiley Online Library
Polymer‐based dielectrics are extensively applied in various electrical and electronic
devices such as capacitors, power transmission cables and microchips, in which a variety of …

Materiomically designed polymeric vehicles for nucleic acids: quo vadis?

R Kumar - ACS Applied Bio Materials, 2022 - ACS Publications
Despite rapid advances in molecular biology, particularly in site-specific genome editing
technologies, such as CRISPR/Cas9 and base editing, financial and logistical challenges …

Polymer Structure Predictor (PSP): A Python toolkit for predicting atomic-level structural models for a range of polymer geometries

H Sahu, KH Shen, JH Montoya, H Tran… - Journal of Chemical …, 2022 - ACS Publications
Three-dimensional atomic-level models of polymers are the starting points for physics-based
simulation studies. A capability to generate reasonable initial structural models is highly …

[HTML][HTML] Exploring high thermal conductivity polymers via interpretable machine learning with physical descriptors

X Huang, S Ma, CY Zhao, H Wang, S Ju - npj Computational Materials, 2023 - nature.com
The efficient and economical exploitation of polymers with high thermal conductivity (TC) is
essential to solve the issue of heat dissipation in organic devices. Currently, the …

LGB-Stack: Stacked Generalization with LightGBM for Highly Accurate Predictions of Polymer Bandgap

KL Goh, A Goto, Y Lu - ACS omega, 2022 - ACS Publications
Recently, the Ramprasad group reported a quantitative structure–property relationship
(QSPR) model for predicting the E gap values of 4209 polymers, which yielded a test set R 2 …

Informatics-Driven Selection of Polymers for Fuel-Cell Applications

H Tran, KH Shen, S Shukla, HK Kwon… - The Journal of …, 2023 - ACS Publications
Modern fuel cell technologies use Nafion as the material of choice for the proton exchange
membrane (PEM) and as the binding material (ionomer) used to assemble the catalyst …

Design of polymers for energy storage capacitors using machine learning and evolutionary algorithms

J Kern, L Chen, C Kim, R Ramprasad - Journal of Materials Science, 2021 - Springer
To meet the demands of emerging electrification technologies, polymers that are capable of
withstanding high electric fields at high temperatures are needed. Given the staggeringly …

Accelerated Scheme to Predict Ring-Opening Polymerization Enthalpy: Simulation-Experimental Data Fusion and Multitask Machine Learning

A Toland, H Tran, L Chen, Y Li, C Zhang… - The Journal of …, 2023 - ACS Publications
Ring-opening enthalpy (Δ H ROP) is a fundamental thermodynamic quantity controlling the
polymerization and depolymerization of an important class of recyclable polymers, namely …

[HTML][HTML] PolyNC: a natural and chemical language model for the prediction of unified polymer properties

H Qiu, L Liu, X Qiu, X Dai, X Ji, ZY Sun - Chemical Science, 2024 - pubs.rsc.org
Language models exhibit a profound aptitude for addressing multimodal and multidomain
challenges, a competency that eludes the majority of off-the-shelf machine learning models …

Transferring a molecular foundation model for polymer property predictions

P Zhang, L Kearney, D Bhowmik, Z Fox… - Journal of Chemical …, 2023 - ACS Publications
Transformer-based large language models have remarkable potential to accelerate design
optimization for applications such as drug development and material discovery. Self …