Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

• Federated learning from molecules to processes: A perspective

  2026 Process Safety and Environmental Protection article Computer Science Privacy-Preserving Technologies in Data Open access

  0

  citations
• A Guide to Bayesian Optimization in Bioprocess Engineering

  2026 Biotechnology and Bioengineering article Decision Sciences Optimal Experimental Design Methods Open access

  14

  citations
• In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design

  2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  37

  citations
• Prospecting for pluripotency in metamaterial design

  2025 Physical Review Research article Engineering Advanced Materials and Mechanics Open access

  4

  citations
• Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design

  2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  12

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

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

  9

  citations
• Unsupervised learning of charge-discharge cycles from various lithium-ion battery cells to visualize dataset characteristics and to interpret model performance

  2024 Energy and AI article Engineering Advanced Battery Technologies Research Open access

  10

  citations
• Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

  2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• When Data Are Lacking: Physics-Based Inverse Design of Biopolymers Interacting with Complex, Fluid Phases

  2024 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  10

  citations
• Artificial intelligence for natural product drug discovery

  2023 Nature Reviews Drug Discovery review Computer Science Computational Drug Discovery Methods Open access

  454

  citations
• A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability

  2023 Materials Today article Materials Science Machine Learning in Materials Science Open access

  59

  citations
• APPROPRIATE Life Cycle Assessment: A PRO cess-Specific, PR edictive I mpact A ssessmen T Method for Emerging Chemical Processes

  2023 ACS Sustainable Chemistry & Engineering article Environmental Science Environmental Impact and Sustainability Open access cited by 1 patent

  56

  citations
• DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

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

  91

  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 machine learning for design of high‐octane fuels

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

  36

  citations
• Exploiting Generative Models for Performance Predictions of 3D Car Designs

  2021 IEEE Symposium Series on Computational Intelligence (SSCI) conference-paper Engineering 3D Shape Modeling and Analysis Open access cited by 3 patents

  11

  citations
• Computational Approaches for De Novo Drug Design: Past, Present, and Future

  2020 Methods in molecular biology book-chapter Computer Science Computational Drug Discovery Methods

  64

  citations
• NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany

  2020 Research Ideas and Outcomes article Computer Science Research Data Management Practices Open access

  48

  citations

18 results