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 …
devices such as capacitors, power transmission cables and microchips, in which a variety of …
General graph neural network-based model to accurately predict cocrystal density and insight from data quality and feature representation
J Guo, M Sun, X Zhao, C Shi, H Su… - Journal of Chemical …, 2023 - ACS Publications
Cocrystal engineering as an effective way to modify solid-state properties has inspired great
interest from diverse material fields while cocrystal density is an important property closely …
interest from diverse material fields while cocrystal density is an important property closely …
Membrane science meets machine learning: future and potential use in assisting membrane material design and fabrication
The evolving membrane technology integrated with machine learning (ML) algorithms can
significantly advance the novel membrane material design and fabrication. Although several …
significantly advance the novel membrane material design and fabrication. Although several …
nanoNET: machine learning platform for predicting nanoparticles distribution in a polymer matrix
Polymer nanocomposites (PNCs) offer a broad range of thermophysical properties that are
linked to their compositions. However, it is challenging to establish a universal composition …
linked to their compositions. However, it is challenging to establish a universal composition …
Prediction of high-temperature polymer dielectrics using a Bayesian molecular design model
Machine learning has shown its great potential in the accelerated discovery of advanced
materials in the field of computational molecular design. High-temperature polymer …
materials in the field of computational molecular design. High-temperature polymer …
[HTML][HTML] Estimating gas sorption in polymeric membranes from the molecular structure: a machine learning based group contribution method for the non-equilibrium …
H Ismaeel, D Gibson, E Ricci, MG De Angelis - Journal of Membrane …, 2024 - Elsevier
Since its inception, the non-equilibrium lattice fluid (NELF) model has become a vital tool in
correlating and predicting the gas solubility behaviour in glassy polymeric membranes. But …
correlating and predicting the gas solubility behaviour in glassy polymeric membranes. But …
[HTML][HTML] Characterising the glass transition temperature-structure relationship through a recurrent neural network
Quantitative structure-property relationship (QSPR) is a powerful analytical method to find
correlations between the structure of a molecule and its physicochemical properties. The …
correlations between the structure of a molecule and its physicochemical properties. The …
Enhancing deep learning predictive models with HAPPY (Hierarchically Abstracted rePeat unit of PolYmers) representation
J Ahn, GP Irianti, Y Choe, SM Hur - npj Computational Materials, 2024 - nature.com
Abstract We introduce HAPPY (Hierarchically Abstracted rePeat unit of PolYmers), a string
representation for polymers, designed to efficiently encapsulate essential polymer structure …
representation for polymers, designed to efficiently encapsulate essential polymer structure …
Machine Learning Prediction of Antibacterial Activity of Block Copolymers
V Kundi, Y Jin, A Chandrasekaran… - ACS Applied Nano …, 2024 - ACS Publications
As the problem of antibiotic resistance continues to escalate, there is an immediate need for
fresh antimicrobial strategies. Traditional antibiotic development processes are time …
fresh antimicrobial strategies. Traditional antibiotic development processes are time …
Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules
The simplified molecular-input line-entry system (SMILES) has been utilized in a variety of
artificial intelligence analyses owing to its capability of representing chemical structures …
artificial intelligence analyses owing to its capability of representing chemical structures …