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...

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.

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

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

#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...

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...

🚨 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...

✨ Headed to #ACSFall2025? Want some COMP stickers? Find an ACS COMP Executive Committee member and grab a few! 🧪💻🎉 #ACSCOMP #CompChem

Antifascist march in DC.

#chemsky peeps. If you are in DC before ACS, come join us at refusefascism.org/events/prote...

Second paper of triad. Very nice review of ML/MM methods. Great work from Ignacio Pickering and my collaborators at the University of Buenos Aires. chemrxiv.org/engage/chemr...

DeLonghi has found a nice loophole to avoid tariffs: since they do not apply to computers, let’s rebrand smart coffee machines as computers! www.delonghi.com/en-gb/e/delo...

First of 3 cool papers coming out of the group ! doi.org/10.26434/che... Please try it out, comment, expand, criticize, applaud as needed.

Surely there are other ways to learn about reaction pathways without hiking in the pyrinees. But why would you?

📄 More info: openreview.net/pdf?id=ka2jx... 🧪 Fully open-source on GitHub: github.com/FERMat-ML/OM... 🙏 Thanks to all contributors! 💻 Trained on EmpireAI and NYU, UF, & UMN HPC.

🚀 Thrilled to introduce Open Materials Generation (OMatG), a state of the art framework for generative design of inorganic crystalline materials! Accepted at #ICML2025 & Spotlight at #AI4Mat @ICLR2025! 🔬 OMatG unifies flow matching & score-based diffusion, outperforming FlowMM and FlowLLM!

This is amazing work!

Half the govt thinks all NIH science belongs in the private sector and sold at a profit, half think it’s better when sick people die, so it’s Theranos to the left of me, Thanos to the right

📢 Our article calling for a #FAIR database for #MolecularDynamics simulation data has now been peer-reviewed and published in @naturemethods.bsky.social 📖 Read it here: rdcu.be/ef6YX 📝 Support the statement: bit.ly/3zVS3qm #MDDB #FAIRdata #collaboration

Silver surfer @mdarrows.bsky.social, PhD #34 from the Roitberg group!!!

Amazing @nickterrel.bsky.social, PhD #33 from the Roitberg group.

@acs.org I love the fact that while at the national meeting in SD, inside the Hall F igloos, I not only get to listen to the talks in my session, but also to 3 more in different igloos. That is efficiency ! With less sarcasm, this is crazy. Very noisy, not really an appropriate environment.

#BitBIRCH just got better! Thanks to Kenneth López-Pérez, Kate Huddleston, and Vic Jung for the stellar effort! If you want to know more about it, drop by Hall B-1, Room 4, this Tuesday, 3/25 #ACSSpring2025 Preprint: lnkd.in/dTymmFi7 Code: lnkd.in/ewA4d-jb

A touching obituary to the late John Stanton. www.compchem.me/jfstanton-ob...

Super Jedi @olexandr.bsky.social showing off!

ANI crew re-assembled 💪 with @adrianroitberg.bsky.social Justin Smith at the #ACSSpring2025 in San Diego #compchem #chemsky

🧪📅 The ACS COMP agenda for #ACSSpring2025 is here! Get ready for cutting-edge sessions in computational chemistry. Scan the QR code to explore the full schedule 🔍👇 #ACSCOMP #CompChem #Cheminformatics #DrugDiscovery @chemsky.bsky.social

🚨 PLEASE RT 🚨 Are you a comp chem trainee attending Spring ACS in San Diego? 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/Sq79TJihHnFW...

Da Moon, Da Moon !

Super @ignaciopickering.bsky.social PhD #32 from our group!

thinking aloud... If the US democratic system can be destroyed from within in 60 days, then perhaps the founding fathers were not that good at setting things up, right ?

The U Florida president just told the faculty senate that "resolutions or protests would be very counterproductive to higher education." The message is, keep your head down, let us talk to Washington. They keep thinking that by appeasing the dictator they will be somehow spared. Delusional!

The great Patrick Walters (not in bsky?) explaining how to pick a wine, using Machine Learning. Seminar at Chemistry@U Florida.

One of our supporters shared this with us—people are getting creative tonight!

moon tonight. Canon R8, RF24-240 @ 240, F8, 1/100 #astrophotography

If you have watched the last 2 and a half minutes of the Right Rev. Mariann Edgar Budde's homily this morning, I urge you to watch the whole 15 minutes. My first impression is that of the entire inauguration, this speech will be the one remembered and studied for decades.

Ever wanted to predict protein NMR chemical shifts accurately and very very fast ? Great new paper from MIkailya Darrows @mdarrows.bsky.social. chemrxiv.org/engage/chemr... Comments are welcome !

2024’s Epiphany: Tommy (The Who) and The Wall (Pink Floyd) tell the same story !

As if we needed yet another reason to never us LaTex to write papers, overleaf is down and all physics research has stopped !

We are looking for a #CompChem postdoc to implement MELD (Modeling Employing Limited Data) into the AMBER suite of programs and test new applications in integrative modeling. Work with @adrianroitberg.bsky.social and me at #UFChemistry! Apply here explore.jobs.ufl.edu/en-us/job/53...

Medchem v Process Never gets old #ChemSky

Should we do a Fortran vs C now, or wait until the migration waters calm down? #oldschoolflamewars

If you are in Puerto Vallarta next week, come say hello at the "Congreso Internacional de la Sociedad Química de México 2024'