Constrained Bayesian optimization for automatic chemical design using variational autoencoders

• A Guide to Bayesian Optimization in Bioprocess Engineering

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

  14

  citations
• Comparison of High-Dimensional Bayesian Optimization Algorithms on BBOB

  2024 ACM Transactions on Evolutionary Learning and Optimization article Decision Sciences Advanced Bandit Algorithms Research

  28

  citations
• Prediction of the microstructure of cold-compacted Astaloy 85Mo with deep generative models

  2024 Computational Materials Science article Engineering Powder Metallurgy Techniques and Materials Open access

  6

  citations
• Comparison of High-Dimensional Bayesian Optimization Algorithms on BBOB

  2023 arXiv (Cornell University) preprint Decision Sciences Advanced Bandit Algorithms Research Open access

  2

  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
• 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
• 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

9 results