Adrian Roitberg

A foundation model for atomistic materials chemistry Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the worl

I can’t believe this monumental paper has finally been published! Congrats to all the very many brilliant researchers involved, including @molecularxtal.bsky.social and @jrkermode.co.uk 😃 What an exciting step in computational chemistry this represents!

pubs.aip.org/aip/jcp/arti...

This week is “First Generation Week”.

My mother went up to the fifth grade, and a father barely finished high school.

I am the first in my extended family to go to college.

It was only possible because of the free public education in Argentina.

Education opens doors and minds, it matters.

From QM/MM to ML/MM: A new era in multiscale modeling Hybrid machine-learning/molecular-mechanics (ML/MM) methods extend the classical QM/MM paradigm by replacing the quantum description with neural network interat

New review on mixed Machine Learning/Molecular mechanics methods just dropped !
Great collaboration between University of Buenos Aires and U Florida.
doi.org/10.1063/5.02...

You did not make a reservation in 2003?

Layers, layers ..

And what a great academic work it was!! Congratulations

AQuaRef: machine learning accelerated quantum refinement of protein structures - Nature Communications AQuaRef employs machine learning to refine protein structures from cryo-EM and X-ray data in Phenix. It achieves quantum-level precision, improving model geometry and fit to the data while reducing ov...

Finally out in print! Long time project with @olexandr.bsky.social and the PHENIX group. Refinement of X-ray and CryoEM structures, using Machine Learned Potentials as the back end to help fitting. This fulfills the old dream of doing QM refinement, but very very cheap www.nature.com/articles/s41...

Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826

No Kings. Gainesville, Florida.

TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...

If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social

I was told that the citric acid cycle is "memorize the citric acid cycle, forget the citric acid cycle, repeat"

I assume that people complaining also complained when the US has a base in Qatar and in MANY other places? I do think it is part of the Qatari bribe to the orange menace, but why you be ok with the US building bases in foreign countries, and not be ok when other countries build bases in the US?

Regarding the Compact | MIT Organization Chart The U.S. Department of Education recently sent MIT and eight other institutions a proposed “Compact for Academic Excellence in Higher Education," along with a letter asking that MIT review the document.

👏 👏 👏

orgchart.mit.edu/letters/rega...

Yeah, but you are cheating. You started doing MD so you can calculate the trajectories!

Can I apply?

Hard to imagine a better awardee. Congrats !
As always, lots of clever scientists, lots of good people, but the intersection of those two sets is not as big as one would like. Frank is clearly in that set, as shown by his first instinct and action being to thank the people that made it all possible.

a man in a tuxedo says " it 's alive " in front of a woman in a white dress ALT: a man in a tuxedo says " it 's alive " in front of a woman in a white dress

Thanks everyone. It was just sleeping, not fully dead !

#chemsky peeps. I am trying to locate the NIST Computational Chemistry Comparison and Benchmark database, that should be located at cccbdb.nist.gov. I cannot get to it now. I get errors such as bad gateway, etc.
It had diverse and inclusive datasets, maybe they killed it ? #compchem

GitHub - mqcomplab/bblean Contribute to mqcomplab/bblean development by creating an account on GitHub.

Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...

Amazing, and not surprising! Europe is lucky to have you.

If only the US could learn ...

Grand Central Station, NYC

Grand Central Station, NYC. #photography

a young man in a blue shirt is standing in front of a door . ALT: a young man in a blue shirt is standing in front of a door .

Thanks!!! What are the white "stripes"? Congrats, one of the best photos I have seen.

Amazing! Would you please, please, share technical details?

Congrats!!

The Women Make COMP symposium is back for the Spring 2026 ACS meeting! Undergraduate, graduate, and post-doctoral scholars are all eligible. Don’t miss this great opportunity to present your research and grow your professional network! Application: docs.google.com/forms/d/e/1F...

TorchANI-Amber: Bridging neural network potentials and classical biomolecular simulations In this work we introduce TorchANI-Amber, an interface for routine molecular dy- namics simulations of biomolecular systems using ANI-style machine learning poten- tials. TochANI-Amber incorporates th...

And completing the trifecta! ANI MLIP now can be run directly from Amber. chemrxiv.org/engage/chemr...

Nice!!!

ACS Fall 2025 COMP Mentor Lunch Please fill out this form if you are a student that would like to come to the COMP Mentor Lunch on Tuesday August 19th at 12:30pm. You will hear back from us with confirmation of your attendance by en...

🚨 PLEASE RT 🚨

Are you a comp chem trainee attending Fall ACS in Washington DC? Would you like to expand your network with mentors in industry & academia at the COMP Mentor Lunch?

Fill out this form if you are interested in attending!

forms.gle/dkozpTx3RyK8...