News

Changhwan Oh wins ACS PHYS award

Congratulations to Changhwan Oh for winning an ACS PHYS Graduate Student Award for his research in the group! Read more about it here!

Oct 13, 2026
Mimochrome paper in Chemical Science

Congratulations to David Kastner and team on the publication with the Lombardi lab on the characterizaion of dyanmic electronic coupling in mimochromes. Read more about it here!

Sep 29, 2026
Enerzyme paper in JCTC

Congratulations to Weiliang on the publication of his work on training neural network potentials for enzyme catalysis, now in JCTC. Read more about it here!

Sep 21, 2026
ElemeNet paper in JCIM

Congratulations to Jacob and the team on the publication of the paper describing ElemeNet, a new general-purpose software package for molecular machine learning, in JCIM. Read more about it here!

Sep 18, 2026
Collaboration with Head-Gordon Lab in Chemical Science

Congratulations to Jacob and Roland on the publication of their collaborative work with the Head-Gordon group on LLMs for TMC exploration in Chemical Science. Read more about it here!

Sep 2, 2026
Shams Mehdi, Ignacio Migliaro, Mubarak Bello, and Jason Yang join the group

Welcome to a host of new arrivals in the group:

  • Dr. Shams Mehdi joins us as a postdoc from the Isayaev lab at CMU and a PhD with Pratyush Tiwary.
  • Dr. Ignacio Migliaro joins us a postdoc from Stirling lab at UT Dallas and a PhD with Thomas Cundari.
  • Dr. Mubarak Bello joins us as a School of Engineering Excellence Postdoctoral Fellow after recently completing his PhD with Andreas Heyden.
  • Dr. Jason Yang joins us as a Tayebati Postdoctoral Fellow co-advised by Tommi Jaakola. He will be in the group before starting a faculty position at JHU next year.
  • Shih-Peng Huang has returned to the group, now as a Master’s student.
Sep 1, 2026
Sebastian Pujet's NHC mechanocatalyst paper in JPC Lett

Congratulations to Sebastian Pujet, our recent undergraduate visitor from WashU, on the publication of his work in the group on N-heterocylic carbene mechanocatalysts, now in JPC Letters. Read more about it here!

Aug 27, 2026
Collaboration with Vilar Lab in Chemical Science

Congratulations to Gigi and Aaron on the acceptance of their collaboration with the Vilar Group at UCL on the discovery of iridium complexes that modulate biological systems, now in Chemical Science. Read more about it here!

Aug 20, 2026
Aaron and Yuzhe receive XtalPi Fellowships

Congratulations to Aaron Garrison and Yuzhe Wang for receiving XtalPi AI for Science Fellowships supporting their work in the group!
Aug 19, 2026
Changhwan Oh, Husain Adamji, and Xiao Huang graduate

A week of defenses has resulted in three new PhDs from the group!

  • Dr. Changhwan Oh will start as a postdoctoral associate at UCLA in the fall.
  • Dr. Husain Adamji will be starting as an ML engineer at Radical AI.
  • Dr. Xiao Huang will be starting as a consultant at McKinsey & Associates
Jun 26, 2026