AI-Driven Design of High-Performance Polymer Composites

Dear Colleagues,

The rapid evolution of advanced materials is increasingly driven by the urgent demand for lightweight, multifunctional, and high-performance polymer composites across the aerospace, electronics, energy storage, and thermal management sectors, amongst others. Conventional trial-and-error composite design approaches are often time-consuming and resource-intensive, limiting the pace of innovation. In this context, artificial intelligence (AI), machine learning (ML), and data-driven methodologies are emerging as transformative tools that enable accelerated discovery, predictive modeling, and rational design of polymer composites with tailored properties. These approaches facilitate the integration of multiscale structure–property relationships, enabling breakthroughs in mechanical strength, thermal conductivity, electrical performance, and durability. As such, the convergence of materials science and AI represents a timely and impactful research frontier aligned with Materials’ emphasis on interdisciplinary advances in material design, characterization, and application.

This Special Issue aims to present and disseminate the most recent advances in AI-driven design, modeling, and optimization of high-performance polymer composites. We welcome contributions that explore the integration of computational methods, experimental validation, and theoretical insights to address key challenges in composite materials. Topics of interest for publication include, but are not limited to, the following:

• Machine learning and deep learning for structure–property prediction in polymer composites;
• Data-driven discovery and inverse design of multifunctional composites;
• Multiscale modeling and simulation assisted by AI (e.g., FEA, molecular dynamics, COMSOL-based frameworks);
• AI-enabled interface engineering and heterogeneous architectures;
• High-throughput experimentation and automated material screening;
• Digital twins and smart manufacturing of polymer composites;
• AI-assisted optimization of thermal, electrical, and mechanical performance;
• Integration of experimental datasets, descriptors, and materials informatics platforms.

We encourage submissions that bridge theory and practice, offering novel insights into the design and application of next-generation polymer composite systems.

Prof. Dr. Peng Ding
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.