Search
5 articles for “and molecular modelling Material informatics”
-
Machine Learning for Finding Materials for Membranes
Abstract: Traditionally, finding and improving membrane materials has depended on trial-and-error experiments, which can take a long time, cost a lot of money, and only cover a small area. Recent improvements in machine learning (ML) have the potential to change the way membrane materials are designed by making it possible to make predictions about performance, selectivity, and stability based on data. ML algorithms can find hidden links between the structure, composition, …
Published in International Journal of Membranes · Vol. 3, Issue 1, 2026 · pp. 1–7 Read article
-
Machine Learning-Based Quantification of Polymer Structure Property Relationships for Predictive Material Design
Abstract: Polymer structures exhibit complex, hierarchical arrangements that strongly influence macroscopic properties, yet consistent quantification remains challenging due to nonlinear interactions and limited unified modeling strategies. Existing approaches inadequately capture generalized structure–property mappings across diverse polymer systems. This research aims to establish a machine learning-based quantification model for polymer structure–property relationships to support predictive material design. A Polymer Structure Property Dataset of 5,000 polymer samples includes structural descriptors and experimentally measured …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 737–754 Read article
-
Generative AI for Designing Sustainable Polymer Composites for Renewable Energy Applications
Abstract: Sustainable polymer composites are increasingly required for renewable energy devices, yet conventional trial-and-error formulation cannot efficiently balance performance, processability, recyclability, and environmental constraints. This study proposes a generative artificial intelligence framework for designing polymer composites for photovoltaic encapsulation, dielectric energy storage, polymer electrolytes, and thermal-management systems. Public polymer-property and composite datasets were curated from open databases and published supplementary records. Chemical descriptors, molecular fingerprints, polymer embeddings, processing variables, and sustainability …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 Read article
-
A Comprehensive Survey of Polymer Detection Techniques and Computer-Based Analysis Methods for Advanced Material Characterization
Abstract: Polymers are widely used in aerospace, automotive, biomedical, packaging, electronics, and manufacturing industries because of their lightweight nature, durability, and versatility. Accurate polymer identification and characterization are essential for quality control, recycling, performance assessment, and the development of advanced materials. Characterization helps determine important properties such as chemical composition, molecular structure, thermal stability, mechanical strength, and surface morphology, which influence material performance and application suitability. Traditional polymer detection methods include …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 921–929 Read article
-
Predicting Dielectric Constants of Polymers Using Molecular Structural Descriptors and Explainable Machine Learning: A Data-Driven Approach
Abstract: Accurate prediction of dielectric constants in polymeric materials is fundamental to the rational design of advanced electronic components, energy storage capacitors, flexible substrates, and high-frequency communication circuits. Conventional approaches to identifying suitable polymer dielectrics rely on extensive experimental synthesis and characterisation, which are both time-consuming and resource-intensive. In this work, an explainable machine learning framework is developed to predict the dielectric constant of polymers directly from molecular structural descriptors derived …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 297–304 Read article