The deadline to nominate someone for the Michele Parrinello award is coming up. Learn more here: brnw.ch/21wXioZ

MXtalTools: A Toolkit for Machine Learning on Molecular Crystals We present MXtalTools, a flexible Python package for the data-driven modeling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis, collation, and curation of molecule and crystal data sets, (2) integrated workflows for model training and inference, (3) crystal parametrization and representation, (4) crystal structure sampling and optimization, (5) end-to-end differentiable crystal sampling, construction, and analysis. Our modular functions can be integrated into existing workflows or combined and used to build novel modeling pipelines. MXtalTools leverages CUDA acceleration to enable high-throughput crystal modeling. The Python code is available open-source on our GitHub page, with detailed documentation on ReadTheDocs.

Our paper on our molecular crystal toolkit and what it can do is now online! pubs.acs.org/doi/10.1021/...

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: www.pnas.org/doi/10.1073/...

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 last week.

Efficient evaluation of path integrals for equilibrium and dynamical properties via contraction of closed and open chains An approach is introduced to reduce the computational cost associated with performing path integral simulations. This work is an extension of the ring-polymer contraction (RPC) approach of Markland...

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: www.tandfonline.com/doi/full/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

Sun ejecting Plasma, as captured by the Parker Solar Probe.

-Credits: NASA

In 2023, we published this article on our ufedmm branch of openMM implementing enhanced sampling techniques: onlinelibrary.wiley.com/doi/full/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/NyUUJYJVbWu6...

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. Thanks to all for organizing and participating!

Molecular engineering and battery recycling: developing new technologies in quantum, medicine and energy Podcast Episode · Physics World Weekly Podcast · 05/08/2025 · 36m

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/m...

Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space Sampling Collective variable (CV) and generalized ensemble-based enhanced sampling methods are widely used for accelerating barrier-crossing events and enhancing conformational sampling in molecular dynamics s...

Our paper combining d-AFED/TAMD with REST2 is now out. This gives us a way to handle both energetic and entropic barriers on the energy landscapes of complex systems.
pubs.acs.org/doi/10.1021/...

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

HB-CUFIX: Force field for accurate RNA simulations Accurate modeling of the dynamic structures of ribonucleic acid (RNA) molecules is essential for understanding their biological roles. However, such modeling re

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/arti...

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

Very glad to see this symposium being held in honor of John Perdew at Temple University in Phila.

On the design space between molecular mechanics and machine learning force fields A force field as accurate as quantum mechanics (QMs) and as fast as molecular mechanics (MMs), with which one can simulate a biomolecular system efficiently eno

Our paper in Applied Physics Reviews on ML versus MM force fields is now out. Kudos to Yuanqing for spearheading the effort to produce this. The link is here: pubs.aip.org/aip/apr/arti...

El-Hackathon AI Challenge ‘25 Prediction of Cellular Organization From Histology Images. The challenge aims to advance the fields of AI-driven digital pathology and spatial biology.

For anyone interested in an AI hackathon related to the prediction of the spatial distribution of biological cell types in a tissue slice using routine H&E slides. www.elucidata.io/elhackathon-...

RARE 2025 RARE meetings are a series of International symposiums organized to discuss recent advances in the field of rare event sampling of molecular systems. RARE2025 is the fourth in the series, with very su...

Preparing to attend and speak at the RARE meeting in Khajuraho next week. sites.google.com/view/rare202...

As a first post, I just began reading David Limmer's new book on Statistical Mechanics and Stochastic Thermodynamics. I highly recommend it. His explanations are incredibly clear without being overly detailed.