April 11, 2025 article Open access Limeade: Let integer molecular encoding aid Computers & Chemical Engineering DOI: 10.1016/j.compchemeng.2025.109115 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 0 stored of 1 References 5 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 Graph neural networks for temperature-dependent activity coefficient prediction of solutes in ionic liquids 2023 Computers & Chemical Engineering article Chemical Engineering Ionic liquids properties and applications Open access 86 citations Deterministic global optimization with Gaussian processes embedded 2021 Mathematical Programming Computation article Mathematics Advanced Optimization Algorithms Research Open access 47 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 GraphXForm: graph transformer for computer-aided molecular design 2025 Digital Discovery article Computer Science Computational Drug Discovery Methods Open access 9 citations 5 results