Authors: Mohammad Anwar Parvez | Ibrahim M. Mehedi
Source: Polymers (article, 2025-06-28)
Field: Materials Science — Materials Chemistry

High-Accuracy Polymer Property Detection via Pareto-Optimized SMILES-Based Deep Learning Polymers have a wide range of applications in materials science, chemistry, and biomedical domains. Conventional design methods for polymers are mostly event-oriented, directed by intuition, experience, and abstract insights. Nevertheless, they have been effectively utilized to determine several essential materials; these techniques are facing important challenges owing to the great requirement of original materials and the huge design area of organic polymers and molecules. Enhanced and inverse materials design is the best solution to these challenges. With developments in high-performing calculations, artificial intelligence (AI) (particularly Deep learning (DL) and Machine learning (ML))-aided materials design is developing as a promising tool to show development in various domains of materials science and engineering. Several ML and DL methods are established to perform well for polymer classification and detection presently. In this paper, we design and develop a Simplified Molecular Input Line Entry System Based Polymer Property Detection and Classification Using Pareto Optimization Algorithm (SMILES-PPDCPOA) model. This study presents a novel deep learning framework tailored for polymer property classification using SMILES input. By integrating a one-dimensional convolutional neural network (1DCNN) with a gated recurrent unit (GRU) and optimizing the model via Pareto Optimization, the SMILES-PPDCPOA model demonstrates superior classification accuracy and generalization. Unlike existing methods, our model is designed to capture both local substructures and long-range chemical dependencies, offering a scalable and domain-specific solution for polymer informatics. Furthermore, the proposed SMILES-PPDCPOA model executes a one-dimensional convolutional neural network and gated recurrent unit (1DCNN-GRU) technique for the classification process. Finally, the Pareto optimization algorithm (POA) adjusts the hyperparameter values of the 1DCNN-GRU algorithm optimally and results in greater classification performance. Results on a benchmark dataset show that SMILES-PPDCPOA achieves an average classification accuracy of 98.66% (70% Training, 30% Testing) across eight polymer property classes, with high precision and recall metrics. Additionally, it demonstrates superior computational efficiency, completing tasks in 4.97 s, outperforming other established methods such as GCN-LR and ECFP-NN. The experimental validation highlights the potential of SMILES-PPDCPOA in polymer property classification, making it a promising approach for materials science and engineering. The simulation result highlighted the improvement of the SMILES-PPDCPOA system when compared to other existing techniques. Computer science ; Deep learning ; Convolutional neural network ; Artificial intelligence ; Scalability ; Machine learning ; Chemical space ; Materials informatics ; Property (philosophy) ; Drug discovery ; Engineering informatics ; Chemistry ; Database Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Industrial Vision Systems and Defect Detection