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How much time is wasted on failed #compchem calculations for catalyst discovery? Chenru Duan showed that a dynamic #ML classifier and a transferable rep. can generalize across intermediates and metals to predict calculation success! Now in JCIM & JCTC Journals! doi.org/10.1021/acs.jc…

Husain’s paper on predicting DFT calculation outcomes using an ML-based dynamic classifier for high-throughput catalyst design is out now! pubs.acs.org/doi/10.1021/ac…

I am very excited to share I will be starting my independent career as an Assistant Professor at Cornell CBE, beginning July 2023! My group will work at the interface of molecular modeling and machine learning to tackle problems at the water-energy nexus! Cornell University Cornell Engineering

C-H activation is on the menu when the group gathers to share their perspectives on the common themes and unique aspects of enzymes and biomimetics and how #compchem has contributed to understanding and design of catalytic systems! Eat up in ACS Catalysis! doi.org/10.1021/acscat…