Area of research
Computational Theory and Mathematics · Materials Chemistry
Research interest
Research interests include Computer science, Machine learning, Hyperparameter, Workflow, Software, and Chemical space.
Chemprop: A Machine Learning Package for Chemical Property Prediction
Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back
Characterizing Uncertainty in Machine Learning for Chemistry
Chemprop: A Machine Learning Package for Chemical Property Prediction
Predicting Infrared Spectra with Message Passing Neural Networks