Development of a Computer-Guided Workflow for Catalyst Optimization. Descriptor Validation, Subset Selection, and Training Set Analysis

Keyphrases

• Training Set 100%
• Subset Selection 100%
• Catalyst Optimization 100%
• Computer Guided 100%
• Set Analysis 100%
• Selection Set 100%
• Predictive Models 33%
• Synthetic Methods 33%
• Commercially Available 33%
• Statistical Methods 33%
• Unsupervised Learning 33%
• Molecular Representation 33%
• Modeling Method 33%
• Molecular Descriptors 33%
• Catalyst Development 33%
• Catalyst Structure 33%
• Limited Datasets 33%
• Complementary Approach 33%
• Informatics 33%
• Enantioselective Catalyst 33%
• Empiricism 33%
• Rigorous Validation 33%
• Chemical Intuition 33%

Chemical Engineering

• Unsupervised Learning 100%

Chemistry

• Enantioselective Catalyst 100%