W3103092523

• Empowering Reactivity Predictions through Noise-Based Data Augmentation

  2025 Journal of the American Chemical Society article Materials Science Machine Learning in Materials Science

  15

  citations
• Machine learning to support prospective life cycle assessment of emerging chemical technologies

  2024 Current Opinion in Green and Sustainable Chemistry review Environmental Science Environmental Impact and Sustainability Open access

  19

  citations
• Perspectives on Advancing Multimodal Learning in Environmental Science and Engineering Studies

  2024 Environmental Science & Technology article Computer Science Multimodal Machine Learning Applications

  30

  citations
• AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application

  2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  55

  citations
• Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

  2023 Science article Computer Science Computational Drug Discovery Methods Open access

  191

  citations
• UnCorrupt SMILES: a novel approach to de novo design

  2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  38

  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
• 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
• From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry

  2022 Chemie Ingenieur Technik article Engineering Process Optimization and Integration Open access

  5

  citations
• UnCorrupt SMILES: a novel approach to de novo design

  2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• UnCorrupt SMILES: a novel approach to de novo design

  2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations

11 results