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9 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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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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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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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