CoDrug: Conformal Drug Property Prediction with Density Estimation under Covariate Shift

Keyphrases

• Density Estimation 100%
• Drug Response Prediction 100%
• Covariate Shift 100%
• Co-drug 100%
• Prediction Sets 75%
• Drug Discovery 50%
• Distribution Shift 50%
• Conformal Prediction 50%
• Design Model 25%
• Experimental Validation 25%
• Computational Model 25%
• Drug Molecules 25%
• Energy Model 25%
• Kernel Density Estimation 25%
• Uncertainty Estimation 25%
• Training Data 25%
• Molecular Properties 25%
• Exchangeability 25%
• Small-molecule Drug Discovery 25%
• Chemical Space 25%
• Unlabeled Data 25%
• Distribution Drift 25%
• Lab Experiment 25%
• Coverage Gap 25%
• Wet Laboratory 25%
• Limited Labeled Data 25%
• Data Density Estimation 25%
• Pharmaceutical Properties 25%
• Conformal Prediction Set 25%
• De-novo Drug Design 25%

Mathematics

• Covariate 100%
• Density Estimation 100%
• Kernel Density Estimation 33%
• Exchangeability 33%
• Labeled Data 33%
• Training Data 33%
• Model Design 33%