Tuckerman Group

Recent group photo in Washington Square Park. Lucky to have such a talented group of students and postdocs.

Really enjoyed participating in the NATO conference on anion exchange membranes at the Technion last November. Exciting conference in the beautiful city of Haifa.

Check out our paper on an Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials | Journal of Chemical Theory and Computation

Our new paper on proton and proton-electron transport in structured organic electrolytes just appeared in PNAS. Fantastic collaboration between theory and experiment in our EFRC with simulations driven by ML: pnas.org/doi/10.1073/pn…

Our contribution to the Parrinello Festschrift and also the first publication from the Einstein Fellowship; on organic electrolytes supporting Grotthuss charge transport with significant nuclear quantum effects. pubs-aip-org.ezproxy.med.nyu.edu/aip/jcp/articl…

At the ribbon cutting ceremony for the new Torch HPC platform at NYU: 38k CPUs, 504 GPUs, and efficient.

The "authors club" at the Varenna@40 meeting in Rome.

Our paper on point-cloud autoencoders for representing molecules in molecular crystals (including conformation and pose) for downstream (of CSP) proper learning tasks is now published. doi.org/10.1088/2632-2…

We were pleased to contribute to the special issue celebrating the 70th birthday of my colleague Zlatko Bacic. Our contribution focuses on generalizing ring-polymer contraction to open chains and staging transformations: tandfonline.com/doi/full/10.10…

Our new paper in Comms Chem paper explores how small modifications in drug molecules affect properties that influence their efficacy and the role molecular simulation can play in elucidating these effects: rdcu.be/eznSi

In 2023, we published this article on our ufedmm branch of openMM implementing enhanced sampling techniques: onlinelibrary.wiley.com/doi/full/10.10… . We are now organizing a tutorial for late August on how to use these tools. If you're interested, please apply here: forms.gle/NyUUJYJVbWu6u9…

It's always a pleasure to be back at NYU Shanghai and to see great colleagues and friends again. This summer was a school we taught on AI for molecular science, which was attended by undergraduates and graduate students alike.

Nadya Mason, dean of the Pritzker School of Engineering at U. Chicago gave a terrific interview with Physics World Weekly on research at the PME. The podcast also has an interview with Jeffrey Spangenberger at ANL on battery recycling. Great listening: podcasts.apple.com/us/podcast/mol…

Our paper combining d-AFED/TAMD with REST2 is now out. Thus, we have an approach to handle both energetic and entropic barriers in complex systems. pubs.acs.org/doi/10.1021/ac…

Congratulations to Giulia Galli on winning the 2025 Berni Alder Prize!

Our paper on the use of enhanced sampling to compare different RNA force fields, including HB-CUFIX, is now available. Kudos to Akshaya on the great work. pubs.aip.org/aip/jcp/articl…

For any who are interested in working on machine-learning driven simulations of battery electrolyes using path-integral techniques, I am opening a new postdoctoral position in my group. The Interfolio application site is here: apply.interfolio.com/167480

@nyuchemistry Congratulations, Vidya!

Congrats to NYU Chem Doctoral Student Vidya Singh on receiving a Ludo Frevel Crystallography Award! as.nyu.edu/departments/ch…