March 22, 2024 article Open access Mixed-integer optimisation of graph neural networks for computer-aided molecular design Computers & Chemical Engineering DOI: 10.1016/j.compchemeng.2024.108660 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 2 stored of 16 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Molecular machine learning in chemical process design 2026 Current Opinion in Chemical Engineering review Materials Science Machine Learning in Materials Science Open access 5 citations Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start 2025 Journal of Chemical Information and Modeling article Engineering Process Optimization and Integration Open access 0 citations 2 results References 4 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Graph Neural Networks for Prediction of Fuel Ignition Quality 2020 Energy & Fuels article Materials Science Machine Learning in Materials Science 142 citations Obey validity limits of data-driven models through topological data analysis and one-class classification 2021 Optimization and Engineering article Mathematics Advanced Optimization Algorithms Research Open access 57 citations Graph machine learning for design of high‐octane fuels 2022 AIChE Journal article Materials Science Machine Learning in Materials Science Open access 36 citations Graph Neural Networks for the Prediction of Molecular Structure–Property Relationships 2023 Royal Society of Chemistry eBooks book-chapter Computer Science Computational Drug Discovery Methods 29 citations 4 results