Olexandr Isayev ๐บ๐ฆ ๐บ๐ธ
@olexandr.bsky.social
Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats๐ Rants are mine
Pinned
Our latest ChemRxiv preprint, "Transferable #MachineLearning Interatomic Potential for Pd-Catalyzed Cross-Coupling Reactions" Collaboration with @nsf-ccas.bsky.social @gabegomes.bsky.social @bobbypaton.bsky.social chemrxiv.org/engage/chemr... #compchem #chemsky
Attending #SLAS2026 in Boston? Letโs 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
ai-science-foundry.cmu.edu
How we use robotics, automation and agentic AI to drive chemical experiment. #ChemSky #BioSky #CompChemSky
February 8, 2026 at 8:48 PM
Attending #SLAS2026 in Boston? Letโs 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
ai-science-foundry.cmu.edu
How we use robotics, automation and agentic AI to drive chemical experiment. #ChemSky #BioSky #CompChemSky
Reposted by Olexandr Isayev ๐บ๐ฆ ๐บ๐ธ
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...
Watch video: embl-ebi.cloud.panopto.eu/Panopto/Page...
December 30, 2025 at 3:07 PM
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...
Watch video: embl-ebi.cloud.panopto.eu/Panopto/Page...
"There's some good in this world, Mr. Frodo, and it's worth fighting for."
December 30, 2025 at 5:23 AM
"There's some good in this world, Mr. Frodo, and it's worth fighting for."
๐ฏaccurate
December 28, 2025 at 5:47 PM
๐ฏaccurate
Reposted by Olexandr Isayev ๐บ๐ฆ ๐บ๐ธ
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
December 27, 2025 at 8:05 PM
Yay! I am glad it works ๐ฅน This is way beyond parametrization! You may also try new 2025 model, it should be better for intermolecular interactions
December 28, 2025 at 5:45 PM
Yay! I am glad it works ๐ฅน This is way beyond parametrization! You may also try new 2025 model, it should be better for intermolecular interactions
Reposted by Olexandr Isayev ๐บ๐ฆ ๐บ๐ธ
๐จOut now!โ๏ธ๐ ๏ธWe 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/...
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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.
www.nature.com
December 23, 2025 at 12:25 AM
๐จOut now!โ๏ธ๐ ๏ธWe 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/...
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Reposted by Olexandr Isayev ๐บ๐ฆ ๐บ๐ธ
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
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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...
www.nature.com
December 23, 2025 at 12:25 AM
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
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It seems that sessions at #Pacifichem will be very well attended ๐ Hey @acs.org , did you bribe the mother nature? ๐คฃ
December 15, 2025 at 2:06 AM
It seems that sessions at #Pacifichem will be very well attended ๐ Hey @acs.org , did you bribe the mother nature? ๐คฃ
November 27, 2025 at 11:16 PM
Happy Thanksgiving ๐ฆ for those who observe it! #Thanksgiving
November 27, 2025 at 6:10 PM
Happy Thanksgiving ๐ฆ for those who observe it! #Thanksgiving
Reposted by Olexandr Isayev ๐บ๐ฆ ๐บ๐ธ
Europeโs 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 Ukraineโs military, and control of ZNPP and key infrastructure. Russian assets funds Ukraineโs recovery.
November 23, 2025 at 6:04 PM
Europeโs 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 Ukraineโs military, and control of ZNPP and key infrastructure. Russian assets funds Ukraineโs recovery.
Slowly getting back to life after submitting Network of Programmable Cloud Laboratories proposal. How is your week going? #AcademicChatter #ChemSky
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
media.tenor.com
November 22, 2025 at 4:06 AM
Slowly getting back to life after submitting Network of Programmable Cloud Laboratories proposal. How is your week going? #AcademicChatter #ChemSky
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...
chemrxiv.org/engage/chemr...
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
media.tenor.com
November 17, 2025 at 7:47 PM
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...
chemrxiv.org/engage/chemr...
Reposted by Olexandr Isayev ๐บ๐ฆ ๐บ๐ธ
Congrats to Emma Bouchard from the @olexandr.bsky.social group and Ivan Levkovsky from the Matyjaszewski Group who are featured in this article :)
Four CMU grad students are pushing the boundaries of science โ from AI-powered drug discovery to dark matter modeling โ and have earned NSF Graduate Research Fellowships to pursue bold, transformative research.
www.cmu.edu/mcs/news-eve...
www.cmu.edu/mcs/news-eve...
MCS Students Earn NSF Graduate Research Fellowships
Four graduate students at Carnegie Mellon University's Mellon College of Science have been named recipients of the National Science Foundationโs Graduate Research Fellowship โ a highly competitive awa...
www.cmu.edu
November 14, 2025 at 3:44 PM
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 ๐๐
November 14, 2025 at 5:18 PM
Thank you ๐๐
Hey tweeps, #compchem trivia question: how old is Klaus Ruedenberg, when he published paper in JACS last week. ๐ BTW itโs very interesting paper too
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
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...
pubs.acs.org
November 12, 2025 at 2:59 AM
Hey tweeps, #compchem trivia question: how old is Klaus Ruedenberg, when he published paper in JACS last week. ๐ BTW itโs very interesting paper too
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Sounds about right!
November 12, 2025 at 2:42 AM
Sounds about right!
Theorists handling QM software calculations to the experimentalists ๐ค #chemsky #compchemsky
November 9, 2025 at 10:20 PM
Theorists handling QM software calculations to the experimentalists ๐ค #chemsky #compchemsky