Principles of QSAR models validation: internal and external

• The Bigger Fish: A Comparison of Meta-Learning QSAR Models on Low-Resourced Aquatic Toxicity Regression Tasks

  2023 Environmental Science & Technology article Computer Science Computational Drug Discovery Methods Open access

  43

  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
• Graph machine learning for design of high‐octane fuels

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

  36

  citations
• The use of predictive models to develop chromatography-based purification processes

  2022 Frontiers in Bioengineering and Biotechnology article Biochemistry, Genetics and Molecular Biology Protein purification and stability Open access

  51

  citations
• Graph Machine Learning for Design of High-Octane Fuels

  2022 RWTH Publications (RWTH Aachen) preprint Materials Science Machine Learning in Materials Science Open access

  0

  citations
• Graph Neural Networks for Prediction of Fuel Ignition Quality

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

  142

  citations
• Development of a quantitative structure-activity relationship model for mechanistic interpretation and quantum yield prediction of singlet oxygen generation from dissolved organic matter

  2020 The Science of The Total Environment article Environmental Science Advanced oxidation water treatment Open access

  19

  citations

7 results