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16 articles for “machine learning in chemistry”
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Recent Applications and Influences of Artificial Intelligence (AI) In Chemical and Allied Sciences
Abstract: Artificial Intelligence (AI), the future tool of mankind that can revolutionise scientific research by making it faster, add more efficiently and accurately. During the pandemic situation, the scientific community was parted into two distinct groups, the computation-dependent community could easily continue their research work from their resident, while the works of the other group of researchers with lab-oriented research stopped entirely. In this connection use of AI becomes important and …
Published in International Journal of Cheminformatics · Vol. 1, Issue 2, 2023 · pp. 22–48 Read article
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Big Data in Chemistry: Problems and Answers
Abstract: The rapid growth of experimental and computational chemistry data, researchers now have access to vast datasets, presenting both significant opportunities and challenges. This paper explores the primary challenges associated with managing, processing, and utilizing big data in chemistry, including data heterogeneity, integration across various scales and systems, lack of standardized formats, and the need for advanced tools for data analysis. Additionally, the paper discusses the ethical concerns of data ownership, …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 9–14 Read article
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Using Machine Learning to Guess Photochemical Reaction Pathways
Abstract: Photochemical reactions are crucial to many activities in the fields of energy conversion, environmental cleanup, and synthetic chemistry. However, predicting their causes and results effectively is still very hard since they entail excited electronic states, nonadiabatic transitions, and complicated potential energy surfaces. Machine learning (ML) has been a powerful technique to go along with classic quantum chemistry methods in the last few years. It offers better prediction capability and lower …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 01–12 Read article
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Advancements in Molecular Engineering: Innovations at the Nexus of Chemistry and Technology
Abstract: Molecular engineering, a frontier of chemistry, merges precision and innovation to design and assemble molecular structures with unprecedented control. This abstract explores recent advances, highlighting key breakthroughs and their transformative impacts. Starting with its roots in chemical synthesis and materials science, it traces the evolution towards rational design driven by computational tools and advanced characterization techniques, enabling tailored molecular architectures. A focal point is programmable molecules, where DNA nanotechnology principles …
Published in International Journal of Advance in Molecular Engineering · Vol. 1, Issue 2, 2023 · pp. 37–43 Read article
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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
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Self-Healing Structural Polymer Composites Incorporating Bio-Inspired Nanofillers
Abstract: Self-healing polymer composites become an attractive family of intelligent materials that are capable of autonomously repairing damage, which will enhance their durability, reliability and service life in extreme engineering applications. The materials are based on the principles of nature, using the nanofillers that are derived from biological systems to improve mechanical properties and self-healing capabilities by utilizing hierarchical structures and multifunctional interface interactions. The recent developments on the formulation of …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 Read article
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Revolutionizing Petrology and Mineralogy: The Study of AI and Advanced Sensor Technologies
Abstract: Petrology and mineralogy are fundamental to understanding Earth's intricate processes, from crustal evolution to economic resource formation. However, traditional methods, while precise, are often laborious, time-consuming, and occasionally subject to interpretive bias. This abstract explores the transformative potential of integrating cutting-edge Artificial Intelligence (AI) and advanced sensor technologies to revolutionize data acquisition, analysis, and interpretation in these critical geosciences. Advanced sensor technologies, including high-resolution spectral imaging (hyperspectral, Raman), automated X-ray …
Published in International Journal of Minerals · Vol. 2, Issue 2, 2025 · pp. 1–11 Read article
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Advances in Analytical Chemistry Research Methodology: Trends and Applications
Abstract: Analytical chemistry is critical to scientific study because it allows for the accurate identification, measurement, and characterization of chemical compounds. Recent advances in methodology have improved accuracy, sensitivity, and efficiency, with techniques such as High-Performance Liquid Chromatography (HPLC), Gas Chromatography (GC), Mass Spectrometry (MS), and Nuclear Magnetic Resonance (NMR) spectroscopy transforming analytical procedures. The combination of Artificial Intelligence (AI) and Machine Learning (ML) has enhanced data processing, pattern recognition, and …
Published in Journal of Thin Films, Coating Science Technology & Application · Vol. 12, Issue 2, 2025 · pp. 10–18 Read article
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Advanced Lithium-Ion Battery Prognostics: A Comprehensive Review of Machine Learning Approaches for Remaining Useful Life Prediction
Abstract: The lithium-ion battery (LIB), as one of the main sources for portable power systems, has been increasingly popular owing to its widespread applications in electric vehicles, consumer electronics, aerospace and renewable energy. Despite their advantages in high energy density and long cycle life, LIBs suffer from degradation over time of aging and cycling, resulting in loss of performance, safety issues, and economic bottlenecks. Predicting their Remaining Useful Life (RUL) is …
Published in International Journal of Mechanical Dynamics and Systems Analysis · Vol. 3, Issue 2, 2025 · pp. 12–27 Read article
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Role of Quantum Chemistry in Catalysis: A Comprehensive Review
Abstract: Catalysis plays a crucial role in modern chemical manufacturing, energy conversion, and environmental protection by enabling chemical reactions to occur more rapidly, selectively, and with reduced energy consumption. A fundamental understanding of catalytic processes at the atomic and electronic levels is essential for the rational design and optimization of catalysts. Quantum chemistry has emerged as a powerful theoretical and computational framework that enables detailed investigation of electronic structure, reaction energetics, …
Published in Journal of Catalyst & Catalysis · Vol. 13, Issue 1, 2026 · pp. 01–16 Read article
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Viscoelastic Behavior and Wrinkle Formation in Cotton- Polyester Garments: A Data-Driven Approach for Textile Care
Abstract: This study investigates the wrinkle behavior of cotton-polyester blended fabrics by analyzing data from over 1,200 store-handled garments. Integrating concepts from polymer chemistry and computer vision, it aims to establish a smart textile care framework based on fiber-specific wrinkle characteristics. The research identifies how cotton’s hydrophilic and non-elastic structure results in increased wrinkling, while polyester’s thermoplastic and crystalline properties enhance wrinkle resistance. Elastomeric fibers like Lycra contribute to wrinkle recovery …
Published in Journal of Polymer & Composites · Vol. 13, Issue 4, 2025 · pp. 50–60 Read article
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Machine-Learning-Assisted Development of Polymer-Biochar Composite Adsorbents for the Removal of Heavy Metals from Gomti River Water
Abstract: Rapid urbanization, industrial discharge, and agricultural runoff pose a significant threat to freshwater sustainability and public health. Within these ecosystems, polymer pollutants—such as microplastics, nanoplastics, synthetic fibres, and additive residues—have emerged as persistent vectors capable of adsorbing and transporting toxic heavy metals. Because these polymeric contaminants dynamically interact with conventional aquatic parameters to alter pollutant mobility and ecological risk profiles, there is an urgent need to transition from passive environmental …
Published in Journal of Polymer & Composites · Vol. 14, Issue 4, 2026 · pp. 72–95 Read article
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The Impact of Artificial Intelligence on the Sales and Marketing of Pharmaceutical Products
Abstract: The rapid development of computing and technology has permeated all branches of science, with artificial intelligence (AI) emerging as a pivotal field in computer science. AI has significantly influenced disciplines ranging from basic engineering to pharmaceuticals. In healthcare and medicinal chemistry, AI applications have become indispensable. Traditional drug discovery approaches are gradually being overtaken by computer-aided drug design. In recent years, artificial intelligence (AI) and machine learning (ML) have become …
Published in Research and Reviews: A Journal of Health Professions · Vol. 15, Issue 1, 2025 · pp. 10–18 Read article
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QSAR Modeling Techniques: A Comprehensive Review of Tools and Best Practices
Abstract: Quantitative Structure–Activity Relationship (QSAR) modeling has become an essential tool in drug discovery, toxicity assessment, and environmental chemistry. By correlating chemical structure with biological activity or toxicity, QSAR enables the prediction of compound behavior without extensive experimental testing. This approach not only saves time and resources but also supports ethical practices by reducing reliance on animal studies. The evolution of QSAR from basic linear models to advanced machine learning and …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 56–63 Read article
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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 Read article
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Symmetry Breaking in Mathematical Models: Bifurcation, Chaos, and Pattern Formation
Abstract: Symmetry breaking serves as a central organizing principle in the understanding of nonlinear systems across physics, biology, chemistry, and engineering. When a system transitions from a symmetric state to an asymmetric configuration, it often signals the onset of new structures, dynamic behaviors, or even chaotic regimes. This review explores symmetry breaking from the theoretical and mathematical perspectives of bifurcation theory, chaos theory, and pattern formation. We discuss how small parameter …
Published in Emerging Trends in Symmetry · Vol. 1, Issue 2, 2025 · pp. 25–30 Read article