On the use of chemical bonding descriptors in machine learning

2025/11/25 by Michele Tomasini, Lucia Caporaso, Martí Gimferrer +1 · 10 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Chemical bond #Computational Drug Discovery Methods #Computational learning theory #Feature (linguistics) #Machine Learning in Materials Science #Pattern recognition (psychology) #Support vector machine

paper · doi:10.1016/j.ccr.2025.217383

published in Coordination Chemistry Reviews 550, 217383 (Elsevier BV)

openalex created_date 2025/11/25 · openalex publication_date 2025/11/25 · openalex updated_date 2026/08/01

Abstract

This review explores recent advances in machine learning in chemistry, emphasizing mechanistic understanding, performance optimization, and emerging design strategies. Key developments include novel synthesis routes, computational screening, hybrid experimental–theoretical approaches, and in-situ characterization. The review highlights how these innovations improve efficiency, selectivity, and scalability while uncovering fundamental structure-activity relationships. Special attention is given to integrating predictive modeling and high-throughput experimentation, which accelerates discovery cycles and enables rational design. Comparative discussions of different methodologies reveal synergies between traditional approaches and data-driven tools. Despite remarkable progress, translating laboratory results into practical applications remains a central challenge. The review concludes by outlining open questions, methodological gaps, and future research directions aimed at developing robust, cost-effective, and environmentally sustainable solutions.

Citations

• Charge, bond order and valence in the AB initio SCF theory
• Quantum-chemical insights from deep tensor neural networks
• Challenges in olefin metathesis: past, present and future
• Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
• PyTorch: An Imperative Style, High-Performance Deep Learning Library
• A simple measure of electron localization in atomic and molecular systems
• The Activated Complex in Chemical Reactions

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