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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53 Photos and videos
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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8 Dec 2025
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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2 Oct 2025
At the ribbon cutting ceremony for the new Torch HPC platform at NYU: 38k CPUs, 504 GPUs, and efficient.
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2 Oct 2025
The "authors club" at the Varenna@40 meeting in Rome.
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18 Sep 2025
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/10.1088/2632-2153/ad…
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8 Aug 2025
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.…
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8 Aug 2025
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
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25 Jul 2025
In 2023, we published this article on our ufedmm branch of openMM implementing enhanced sampling techniques: onlinelibrary.wiley.com/doi/… . We are now organizing a tutorial for late August on how to use these tools. If you're interested, please apply here: forms.gle/NyUUJYJVbWu6u9sC7
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18 Jul 2025
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.
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7 Jun 2025
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/podcas…
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