Olexandr Isayev 🇺🇦 🇺🇸

AIQM3 is out in JCTC: more elements, good performance for drug-design-related applications (better than tested universal MLIPs), and applicability to both charged and radical species, while preserving good performance for barriers.

doi.org/10.1021/acs....

#compchem #mlchem

@olexandr.bsky.social

Attending #SLAS2026 in Boston? Let’s catch up! I will be talking on Tuesday about our Programmable Chemical and Biological Innovation Cloud Lab
ai-science-foundry.cmu.edu
How we use robotics, automation and agentic AI to drive chemical experiment. #ChemSky #BioSky #CompChemSky

This webinar provided an overview of the chemical biology resources at European Bioinformatics Institute | EMBL-EBI focusing on the ChEMBL database.

Watch video: embl-ebi.cloud.panopto.eu/Panopto/Page...

"There's some good in this world, Mr. Frodo, and it's worth fighting for."

💯accurate

The first simulation worked. It runs only for 3 ps, but mixes 3 things I have not done before. MD using a box, to avoid volatilization of the solvents, #AIMNet2, which is quite fast and appropriate for my systems, and Packmol for making realistic mixtures. #compchem #chemsky #orca

Yay! I am glad it works 🥹 This is way beyond parametrization! You may also try new 2025 model, it should be better for intermolecular interactions

Expanding the Frontiers of Computation with Quantum Mechanics This year marks 100 years since the advent of quantum mechanics, which underpins much of modern quantum physics, chemistry, computing methods and technologies.

🚨Out now!⚛️🛠️We celebrate the 100th anniversary of the advent quantum mechanics with a Focus issue that covers recent breakthroughs, unmet challenges, and pathways for moving forward to address such challenges. www.nature.com/collections/...

🧵(1/13)

Machine learning interatomic potentials at the centennial crossroads of quantum mechanics - Nature Computational Science As quantum mechanics marks its centennial, machine learning interatomic potentials are emerging as transformative tools bridging quantum accuracy with classical efficiency. This Perspective explores t...

In a Perspective, @olexandr.bsky.social and colleagues discuss the development of MLIPs through the lens of four key challenges: chemical accuracy, computational efficiency, interpretability, and universal generalizability. www.nature.com/articles/s43... #compchem #chemsky

🧵(5/13)

It seems that sessions at #Pacifichem will be very well attended 😉 Hey @acs.org , did you bribe the mother nature? 🤣

Rebranding — Happy #catsgiving! #thanksgiving #cats

Happy Thanksgiving 🦃 for those who observe it! #Thanksgiving

Europe’s 24-point peace plan calls for a ceasefire, third-party monitoring, and talks based on current front lines. It includes full POW swaps, return of civilians, NATO guarantees, no limits on Ukraine’s military, and control of ZNPP and key infrastructure. Russian assets funds Ukraine’s recovery.

a black and white photo of a man sitting in front of a tv that says tvland classic ALT: a black and white photo of a man sitting in front of a tv that says tvland classic

Slowly getting back to life after submitting Network of Programmable Cloud Laboratories proposal. How is your week going? #AcademicChatter #ChemSky

a close up of a red and white logo for coca cola ALT: a close up of a red and white logo for coca cola

WooHoo! @chemrxiv.org has just crossed 10,000 papers (preprints) in the Theoretical and computational chemistry section! #compchem This is the largest section so far...

chemrxiv.org/engage/chemr...

Congrats to Emma Bouchard from the @olexandr.bsky.social group and Ivan Levkovsky from the Matyjaszewski Group who are featured in this article :)

Thank you 🙏🙏

Atoms and Bonds as Synergisms of Interacting Electrons and Nuclei. The Origin of Chemical Bonds in Polyatomic Molecules In quantum mechanical elucidations, the molecular energy of formation from the free atoms is an aggregate of cooperativities (synergisms) of orbital interactions. Frequently, such synergisms are deduc...

Hey tweeps, #compchem trivia question: how old is Klaus Ruedenberg, when he published paper in JACS last week. 😉 BTW it’s very interesting paper too

pubs.acs.org/doi/10.1021/...

Sounds about right!

Theorists handling QM software calculations to the experimentalists 🤓 #chemsky #compchemsky

🤕

And still no hoverboards 😀

Yeah, doctored indeed 🧐 However we live in the future for almost 3 weeks!

This is fun, but the photo is doctored. The actual “day in the future” is (was…) October 21, 2015, and I distinctly remember watching BTTF-2 on that day at the Waterfront. A DeLorean was parked outside the movie theater. People complained that there were no hoverboards. 😉