Emerging trends in machine learning: a polymer perspective

TB Martin, DJ Audus - ACS Polymers Au, 2023 - ACS Publications
In the last five years, there has been tremendous growth in machine learning and artificial
intelligence as applied to polymer science. Here, we highlight the unique challenges …

The rise of machine learning in polymer discovery

C Yan, G Li - Advanced Intelligent Systems, 2023 - Wiley Online Library
In the recent decades, with rapid development in computing power and algorithms, machine
learning (ML) has exhibited its enormous potential in new polymer discovery. Herein, the …

[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 …

Machine learning prediction on the fractional free volume of polymer membranes

L Tao, J He, T Arbaugh, JR McCutcheon, Y Li - Journal of Membrane …, 2023 - Elsevier
Fractional free volume (FFV) characterizes the microstructural level features of polymers and
affects their properties including thermal, mechanical, and separation performance …

Multitask Machine Learning to Predict Polymer–Solvent Miscibility Using Flory–Huggins Interaction Parameters

Y Aoki, S Wu, T Tsurimoto, Y Hayashi, S Minami… - …, 2023 - ACS Publications
Predicting and understanding the phase equilibria or phase separation in polymer–solvent
solutions represent unresolved fundamental problems in polymer science. The phase …

Navigating the Expansive Landscapes of Soft Materials: A User Guide for High-Throughput Workflows

EC Day, SS Chittari, MP Bogen, AS Knight - ACS Polymers Au, 2023 - ACS Publications
Synthetic polymers are highly customizable with tailored structures and functionality, yet this
versatility generates challenges in the design of advanced materials due to the size and …

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 …

Quantitative structure-property relationship (QSPR) framework assists in rapid mining of highly Thermostable polyimides

M Yu, Y Shi, X Liu, Q Jia, Q Wang, ZH Luo… - Chemical Engineering …, 2023 - Elsevier
Thermal stability is an invaluable aspect in assessing polymer properties, especially for
polyimides (PIs), which are known for their excellent heat resistance. However, empirically …

Ring repeating unit: an upgraded structure representation of linear condensation polymers for property prediction

M Yu, Y Shi, Q Jia, Q Wang, ZH Luo… - Journal of Chemical …, 2023 - ACS Publications
Unique structure representation of polymers plays a crucial role in developing models for
polymer property prediction and polymer design by data-centric approaches. Currently …

A QSPR study for predicting θ (LCST) and θ (UCST) in binary polymer solutions

JQ Wu, XQ Gong, Q Wang, F Yan, JJ Li - Chemical Engineering Science, 2023 - Elsevier
Lower critical solution temperature (LCST) and upper critical solution temperature (UCST)
are key thermodynamic properties of binary polymer solutions. In this work, quantitative …