Artificial intelligence for novel fuel design

• 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
• GraphXForm: graph transformer for computer-aided molecular design

  2025 Digital Discovery article Computer Science Computational Drug Discovery Methods Open access

  9

  citations

2 results

• Graph Neural Networks for Prediction of Fuel Ignition Quality

  2020 Energy & Fuels article Materials Science Machine Learning in Materials Science

  142

  citations
• Exploring the fuel structure dependence of laminar burning velocity: A machine learning based group contribution approach

  2021 Combustion and Flame article Chemical Engineering Advanced Combustion Engine Technologies

  62

  citations
• Using machine learning with target-specific feature sets for structure-property relationship modeling of octane numbers and octane sensitivity

  2020 Fuel article Chemical Engineering Advanced Combustion Engine Technologies

  60

  citations
• Physical pooling functions in graph neural networks for molecular property prediction

  2023 Computers & Chemical Engineering article Computer Science Computational Drug Discovery Methods Open access

  59

  citations
• Integrated design of processes and products: Optimal renewable fuels

  2020 Computers & Chemical Engineering article Engineering Process Optimization and Integration

  37

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• Graph machine learning for design of high‐octane fuels

  2022 AIChE Journal article Materials Science Machine Learning in Materials Science Open access

  36

  citations
• Molecular Design of Fuels for Maximum Spark-Ignition Engine Efficiency by Combining Predictive Thermodynamics and Machine Learning

  2023 Energy & Fuels article Chemical Engineering Advanced Combustion Engine Technologies Open access

  25

  citations

7 results