Olexandr Isayev 🇺🇦 🇺🇸
@olexandr.bsky.social
Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats🐈 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
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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."
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
🚨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)
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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
🚨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)
🧵(1/13)
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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)
🧵(5/13)
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...
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
🧵(5/13)
🧵(5/13)
It seems that sessions at #Pacifichem will be very well attended 😉 Hey @acs.org , did you bribe the mother nature? 🤣
December 15, 2025 at 2:06 AM
It seems that sessions at #Pacifichem will be very well attended 😉 Hey @acs.org , did you bribe the mother nature? 🤣
November 27, 2025 at 11:16 PM
Happy Thanksgiving 🦃 for those who observe it! #Thanksgiving
November 27, 2025 at 6:10 PM
Happy Thanksgiving 🦃 for those who observe it! #Thanksgiving
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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.
November 23, 2025 at 6:04 PM
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.
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 🇺🇦 🇺🇸
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 — from AI-powered drug discovery to dark matter modeling — 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 Foundation’s Graduate Research Fellowship — 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 :)
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/...
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. 😉 BTW it’s 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 🤓 #chemsky #compchemsky
November 9, 2025 at 10:20 PM
Theorists handling QM software calculations to the experimentalists 🤓 #chemsky #compchemsky
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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. 😉
November 9, 2025 at 2:17 PM
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. 😉
We live in the future now! 😎
November 9, 2025 at 12:48 AM
We live in the future now! 😎
Great @cmuchemistry.bsky.social collaboration with @isaacgb9.bsky.social ML-Accelerated Screening of Hydroquinone Analogs for Proton-Coupled Electron Transfer. We present AIMNet2 MLIP calculations of average BDFE for the 2H+/2e− dehydrogenation chemrxiv.org/engage/chemr... #compchem #chemsky
Machine Learning-Accelerated Screening of Hydroquinone Analogs for Proton-Coupled Electron Transfer
Proton-coupled electron transfer (PCET) mediated by hydroquinone and related molecules is key to natural and artificial energy conversion. The reactivity of these molecules depends on their bond disso...
chemrxiv.org
November 6, 2025 at 2:12 AM
Great @cmuchemistry.bsky.social collaboration with @isaacgb9.bsky.social ML-Accelerated Screening of Hydroquinone Analogs for Proton-Coupled Electron Transfer. We present AIMNet2 MLIP calculations of average BDFE for the 2H+/2e− dehydrogenation chemrxiv.org/engage/chemr... #compchem #chemsky
Meanwhile Halloween 🎃 #Halloween2025 in #Pittsburgh
November 1, 2025 at 7:50 PM
Meanwhile Halloween 🎃 #Halloween2025 in #Pittsburgh
We are witnessing history. Hurricane Melissa is tied with the Labor Day Hurricane of 1935 as the strongest storm (wind speed to 185mph & lowest pressure) to ever make landfall in the Atlantic Basin.
October 31, 2025 at 12:19 AM
We are witnessing history. Hurricane Melissa is tied with the Labor Day Hurricane of 1935 as the strongest storm (wind speed to 185mph & lowest pressure) to ever make landfall in the Atlantic Basin.
We are witnessing history. Hurricane Melissa is tied with the Labor Day Hurricane of 1935 as the strongest storm (wind speed to 185mph & lowest pressure) to ever make landfall in the Atlantic Basin.
October 31, 2025 at 12:06 AM
We are witnessing history. Hurricane Melissa is tied with the Labor Day Hurricane of 1935 as the strongest storm (wind speed to 185mph & lowest pressure) to ever make landfall in the Atlantic Basin.
I did not realize that one needs an article on the subject! On a side note, 🦋 has been a ghost town lately… #academiclife
October 30, 2025 at 5:54 PM
I did not realize that one needs an article on the subject! On a side note, 🦋 has been a ghost town lately… #academiclife
Reposted by Olexandr Isayev 🇺🇦 🇺🇸
📰C-CAS in the News 📰
This article highlights the work of C-CAS PIs @olexandr.bsky.social and @gabegomes.bsky.social as well as trainees Robert MacKnight, Nick Gao, and Liliana Gallegos.
www.cmu.edu/mcs/news-eve...
#chemistry #computerscience #nsf #chemsky
This article highlights the work of C-CAS PIs @olexandr.bsky.social and @gabegomes.bsky.social as well as trainees Robert MacKnight, Nick Gao, and Liliana Gallegos.
www.cmu.edu/mcs/news-eve...
#chemistry #computerscience #nsf #chemsky
NSF Center for Computer Assisted Synthesis Creates Opportunities for Discovery
Carnegie Mellon chemistry professors, Olexandr Isayev and Gabriel Gomes, are making breakthroughs as part of the NSF Center for Computer Assisted Synthesis.
www.cmu.edu
October 29, 2025 at 8:47 PM
📰C-CAS in the News 📰
This article highlights the work of C-CAS PIs @olexandr.bsky.social and @gabegomes.bsky.social as well as trainees Robert MacKnight, Nick Gao, and Liliana Gallegos.
www.cmu.edu/mcs/news-eve...
#chemistry #computerscience #nsf #chemsky
This article highlights the work of C-CAS PIs @olexandr.bsky.social and @gabegomes.bsky.social as well as trainees Robert MacKnight, Nick Gao, and Liliana Gallegos.
www.cmu.edu/mcs/news-eve...
#chemistry #computerscience #nsf #chemsky