We perform research in theoretical chemistry, specifically classical and quantum statistical mechanics and machine learning methods applied to condensed phases.
Joined April 2019
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We will be conducting a search at the assistant professor level this year for a faculty position at NYU in AI-enabled chemistry. If you know of anyone interested in applying (including yourself), the link to the application is here: apply.interfolio.com/195400
Our latest paper on quantum effects in proton transporting electrolytes (known as concentrated hydrogen-bonded electrolytes) shows how well equivariant transformer potentials can rationalize experiments: advanced.onlinelibrary.wiley…
Mayor Mamdani announcing NYC's investment of nearly $30M in NYU's new quantum Q-Fab facility at 770 Broadway.
In our recent arXiv paper (arxiv.org/abs/2607.05266), we illustrate the difficulties of using generative AI models for molecular crystal structure and polymorph prediction. Data remains a major challenge. We propose a solution, yet generative AI remains far from predictive.
I found this kind of cool. Any positive integer n can be expressed using only the number "2" three times using the following formula, where the number of square roots is equal to the desired integer n:
From the 60th birthday symposium in honor of Ali Alavi, held at the beautiful venue of Schloss Ringberg in Bavaria.
We were pleased to contribute to the J. Chem. Phys. Festschrift dedicated to my former classmate at Columbia, MIT Prof. Jianshu Cao, an amazing and accomplished scientist. pubs.aip.org/aip/jcp/article…
NYU's Quantum Institute (NYUQI) is announcing a new postdoctoral program. Check out the program description: nyu.edu/about/news-publicati…, and apply here: apply.interfolio.com/186097
The deadline for nominations for the Michele Parrinello award in computational science is approaching. Learn more here:
brnw.ch/21wXioZ
Our paper on our molecular crystal toolkit and what it can do is now online! pubs.acs.org/doi/10.1021/acs…
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/pnas.25…
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…
At the ribbon cutting ceremony for the new Torch HPC platform at NYU: 38k CPUs, 504 GPUs, and efficient.
