Adrian Roitberg

2002 called, they want their pencil back

I loved it! The science is "ok", but the sociology and ideas are very good

Seńoras y señores, Benito Antonio Martínez Ocasio. Latinoamérica, presente!

I rather keep Klingon for operas, and use Vulcan for science things...

I see it now with the input file at the end... I think 4 fs time step is way too long ! You are lucky if you can do 2 fs for a stable MD with these hamiltonians. Also, the berendsen thermostat it not good for production MD. It is “ok” for equilibration, but you need a better thermostat for MD.

Hi Nicolas. Good work ! What is your underlying MD engine ? What time step are you using ? Are you using SHAKE ? Thanks !

ONE MORE WEEK TO GO !
Please apply and let people know of this opportunity !

#chemjobs Come be my colleague in 2026 ! New position in the Department of Chemistry at the University of Florida. AST/ASO/FULL PROF in Artificial Intelligence for Quantum Chemistry.

explore.jobs.ufl.edu/en-us/job/53...

LAMMPS-ANI: Large Scale Molecular Dynamics Simulations with ANI Neural Network Potential Machine Learning Interatomic Potentials (MLIPs), trained with Quantum Mechanics data, can model potential energy surfaces for molecular systems with very high accuracy and extreme speedups compared to...

New Preprint dropped. LAMMPS + ANI, a super fast implementation of MLIPs. Highly parallel (> 1000 GPUS) and much faster than anything else out there ! Work done by the amazing @ignaciopickering.bsky.social, @nickterrel.bsky.social , and Jinze (Richard) Xue. chemrxiv.org/engage/chemr...

Kiaulea volcano spewing lava

At Volcano National Park. Kiaulea is about to blow!

Parabens!!!!

#chemjobs Come be my colleague in 2026 ! New position in the Department of Chemistry at the University of Florida. AST/ASO/FULL PROF in Artificial Intelligence for Quantum Chemistry.

explore.jobs.ufl.edu/en-us/job/53...

That is why I could not find you, even though I am also not there!

The secret is to use 3 different browsers, and many incognito tabs. That way you never see too many at once.

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 !