Odor prediction of whiskies based on their molecular composition
Metabolomic Profiling of COVID-19 Using Serum and Urine Samples in Intensive Care and Medical Ward Cohorts
Decoupled peak property learning for efficient and interpretable ECD spectra prediction
Physical formula enhanced multi-task learning for pharmacokinetics prediction
Structure-based chemical ontology improves chemometric prediction of antibacterial essential oils
Calculated hydration free energies become less accurate with increases in molecular weight
Bridging the Computational Gap: Sliding Window Technique Meets GCNN for Enhanced Molecular Charge Predictions
Capturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
NO-Classifier: Prediction of Anti- Neuroinflammatory Agents Using Text Mining of 3D Molecular Fingerprints
A Universal Validation Method for Mitigating Machine Learning Extrapolation Risk