Vote for my colleague Lisa McElwee-White @mcelweewhite.bsky.social for ACS president elect!

Northern Florida in the summer. Mowing your lawn, hard. Trimming your trees, harder. Weeding under the trees? Sysiphus was a wimp...

Breaking: Someone appears to have hacked the Republican National Convention website and it now redirects to the Epstein Files website.

Spotted today in the Marriott Marquis lobby at #ACSFall2026. #chemchat #chemsky

Well, to no one's surprise (not to mine, certainly), the Vanderbilt Declaration of Principles is a completely top-down document that involved no consultation with people who actually work or study at the university (h/t @bakerdphd.bsky.social).

VU AAUP Releases Statement Against the BoT’s “Declaration” and the Dept. of Education’s “Call”

On July 29, 2026, the Vanderbilt Board of Trust published online A “Declaration of First Principles,” and on August 3, 2026, the U.S. Department of Education released a “National Call to Action to …

vanderbiltaaup.org

Mike Boylan-Kolchin@mbkplus.bsky.social · last mo.

Via this article, I see that Vanderbilt has issued a statement of principles. I don't know the statement came to be, but it says nothing about university governance and does not appear to include any input from faculty, staff, or students. This is not the way.

Replacing Quantum Chemistry With Machine-Learned Interatomic Potentials: Revolution or Evolution? pubs.acs.org/acscii/artic.... 🧪 nice prospective on MLIPs.

Replacing Quantum Chemistry With Machine-Learned Interatomic Potentials: Revolution or Evolution?

Abstract. A long-standing goal in computational chemistry and materials science has been the development of general-purpose interatomic force fields that d

pubs.acs.org

Amber/26 and AmberTools/26 has been released! Lots of new features added. As always, free to academic, and now with new licensing options for industry. Go give it a try ! ambermd.org

😂 inpreparation.substack.com/p/pi-chuckle...

PI Chuckles Quietly While Deleting Email Asking For Slides Before Conference

CHICAGO, IL — Professor David Alderman, a tenured faculty member in the Department of Molecular Biology at the University of Chicago, reportedly chuckled quietly to himself Tuesday while deleting an e...

inpreparation.substack.com

🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky

isayevlab (Isayev Lab at CMU)

AI4Science and Science4AI

huggingface.co

Considering joining us at the 2026 International Society of Quantum Biology and Pharmacology (ISQBP) meeting. June 15-16, 2026 in Cluj-Naoca, Romania. isqbp2026.com

2026 ISQBP President’s Meeting

breaking barriers with the computational microscope

isqbp2026.com

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

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...

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...

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...

chemrxiv.org

At Volcano National Park. Kiaulea is about to blow!

#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...

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...

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

pubs.aip.org

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.

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...

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

doi.org

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...

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...

nature.com

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.

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

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...

pubs.acs.org

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

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

#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

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

GitHub - mqcomplab/bblean

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

github.com

Grand Central Station, NYC. #photography

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...

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

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...

chemrxiv.org

🚨 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...

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...

forms.gle