News
Chenru’s paper using generative AI to predict transition state structures has been published in Nature Computational Science and is featured on the cover! Check it out here! MIT News also covered the work in this article.
Vyshnavi’s paper on using machine learning to predict transition temperatures for spin-crossover complexes was accepted in the Journal of Physical Chemistry A! Check it out here!
Ilia’s paper on predicting hemilabile ligands was accepted in the Journal of Physical Chemistry Letters! Check it out here!
Chenru’s (Ph.D. ’22) collaborative paper with former visiting student Maria Rasmussen (Jan Jensen Lab at the University of Copenhagen) has been accepted in the Journal of Cheminformatics! Read more about it here!
Welcome to Weiliang Luo, a first-year chemistry graduate student, as the newest member of the group!
Congratulations to Shuwen (PD ’23) for the acceptance of her manuscript on machine learning and high-throughput screening to reveal ion-specific effects in metal-complex binding to the Journal of Physical Chemistry B. Check it out here!
Vyshnavi (and team’s) Current Opinion in Structural Biology perspective on QM/MM received the award for best paper of the year! Check out the paper here!