computational materials science
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Graph Neural Networks for Molecular Scale Property Prediction and Inverse Design of Thermoset Polymer Nanocomposites: A Computational Framework
Abstract: Thermoset polymer nanocomposites exhibit properties that are highly sensitive to molecular scale formulation decisions, yet the vast design space remains largely unexplored because of the high cost of experimental characterisation and fully atomistic simulation. This paper presents TNC GNN, a dual mode graph neural network framework developed for the computational design of thermoset nanocomposite formulations. The forward module employs an attention augmented Message Passing Neural Network with 3D geometric encoding …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Role of Artificial Intelligence in Quantum Materials Research
Abstract: Quantum materials have emerged as a transformative class of advanced materials due to their extraordinary electronic, magnetic, optical, and topological properties governed by quantum mechanical phenomena. These materials are expected to revolutionize next-generation technologies such as quantum computing, spintronics, superconducting electronics, nanoelectronics, intelligent sensing systems, and energy-efficient devices. However, conventional methods for discovering and optimizing quantum materials are often expensive, time-consuming, and computationally intensive because of the enormous complexity of …
Published in Journal of Materials & Metallurgical Engineering · Vol. 16, Issue 2, 2026 · pp. 13–27 Read article