We perform research in theoretical chemistry, specifically classical and quantum statistical mechanics and machine learning methods applied to condensed phases.
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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
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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…
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Mayor Mamdani announcing NYC's investment of nearly $30M in NYU's new quantum Q-Fab facility at 770 Broadway.
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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.
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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:
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It was an honor to receive the Doctor Honoris Causa from the University of Toulouse last week.
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From the 60th birthday symposium in honor of Ali Alavi, held at the beautiful venue of Schloss Ringberg in Bavaria.
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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…
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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
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The deadline for nominations for the Michele Parrinello award in computational science is approaching. Learn more here:
brnw.ch/21wXioZ
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Our paper on our molecular crystal toolkit and what it can do is now online! pubs.acs.org/doi/10.1021/acs…
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Recent group photo in Washington Square Park. Lucky to have such a talented group of students and postdocs.
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Really enjoyed participating in the NATO conference on anion exchange membranes at the Technion last November. Exciting conference in the beautiful city of Haifa.
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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
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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…
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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…
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At the ribbon cutting ceremony for the new Torch HPC platform at NYU: 38k CPUs, 504 GPUs, and efficient.
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