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5 articles for “molecular feature engineering”
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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
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Enhance Thermal and Conductive Properties through Graph Neural Network-Based Machine Learning-Driven Advanced Polymer Material Design
Abstract: Advanced polymer materials are widely used in modern engineering and manufacturing because of their lightweight nature, flexibility, durability, and adaptability to different applications. However, designing polymer materials with enhanced thermal and electrical properties remains a challenging task. The performance of polymers is influenced by a complex combination of molecular structures, filler materials, processing parameters, and nanoscale interactions. Conventional optimization methods often require extensive experimental trials and computational resources, making it …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 Read article
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Regression Analysis of Topological Indices and Physicochemical Properties of Polymer-Based Anticancer Drugs
Abstract: The research analyzed the quantitative correlation between topological indices and the physicochemical properties of selected anticancer compounds using regression analysis. Various topological descriptors—such as the First Zagreb Index, Second Zagreb Index, and Forgotten Index were calculated and regressed against key molecular features, including polar surface area, melting point, and molar refractivity. The regression analysis revealed linear correlations between these topological indices and the properties of anticancer drugs, with particularly strong …
Published in Journal of Polymer & Composites · Vol. 14, Issue 1, 2026 · pp. 255–267 Read article
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The Next Era of Solid-State Innovation: Beyond Silicon
Abstract: The semiconductor industry is getting close to the physical and economic boundaries of silicon-based technology. A new era of solid-state innovation is beginning. Beyond Silicon: The Next Era of Solid-State Innovation looks at the materials, device layouts, and manufacturing methods that are about to change the way electronics and energy work. The article talks about improvements in wide- and ultra-wide-bandgap semiconductors, two- dimensional materials, and quantum and neuromorphic systems that …
Published in International Journal of Solid State Innovations & Research · Vol. 3, Issue 2, 2025 · pp. 19–23 Read article
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Polymer Chemistry-Driven Design of a Severable Dental Prophylaxis Instrument: Leveraging PEEK and Composites for Enhanced Functionality
Abstract: Polymer chemistry unlocks new possibilities for dental prophylaxis instruments by leveraging molecular design for enhanced functionality. This study explores Polyether Ether Ketone (PEEK), a semi-crystalline thermoplastic, in a novel instrument with a severable working end, featuring a tubular structure with internal screw threads (0.5–0.8 cm) anchoring replaceable elements via a threaded mechanism. PEEK’s aromatic backbone, alternating ether and ketone groups, yields a tensile strength of ~100 MPa, chemical inertness against …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 869–877 Read article