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Olexandr Isayev 🇺🇦 🇺🇸

@olexandr.bsky.social
4.5K followers 1.1K following 887 posts

Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats🐈 Rants are mine

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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 19/09/2026
About to board my plane to Riga! Honored to speak at the Enamine 🇺🇦 Drug Discovery Conference. Looking forward to seeing old friends and making new ones. In my talk I will feature CMU AI Founry - our autonomous science lab and advances with AI and robotic experimentation 🤖
static.klipy.com
Boston Dynamics Spot Robot Dog Dancing
ALT: Boston Dynamics Spot Robot Dog Dancing
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Well-tarred Flask 🇮🇹🇺🇦🇨🇦 @chemprofcramer.bsky.social · 04/09/2026
So great to see @adrianroitberg.bsky.social recognized for his many contributions to #CompChem with the highest ACS award in the field! 🎉 🧪 cen.acs.org/acs-news/acs...
cen.acs.org
ACS names 2027 National Award winners
The winners are being acknowledged for their outstanding achievements in chemistry across various fields in the discipline
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 30/08/2026
Shame on google and googlemaps ! You must be embarrassed
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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Missed him this morning? Check out this talk by @olexandr.bsky.social happening at 4:50 PM! #chemistry #ACSFall2026 #acschicago #ACS #datachemistry
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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/08/2026
Attending #ACSChicago? Don't miss this talk by @olexandr.bsky.social! #chemistry #ACSFall2026 #ACS #datachemistry
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 22/08/2026
Faculty position (open rank, open area of chemistry) at CMU! Come to be my colleague! Let me know if you have any questions about this position. #compchem #chemsky #chemfolks #chemjobs #academicjobs
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 21/08/2026
2026 ACS logo is an embarrassment 😢
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Ed Sherer @hartreefocker.bsky.social · 19/08/2026
Very cool, did not know that stamp existed. Not mine but:
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Scott Bagley @bagphos.bsky.social · 14/08/2026
#ChemSky #ChemChat boost: Post a fun chemistry meme
Jaws movie poster where the Jaws name is replaced by “Enamine” and the shark is replaced by a spiroazetidine.
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 14/08/2026
Happy #Lefthanders day!
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 12/08/2026
Now you can’t unsee that…
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 05/08/2026
static.klipy.com
Picard Facepalm
ALT: Picard Facepalm
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Chemical Science @chemicalscience.rsc.org · 30/07/2026
Professor Olexandr Isayev from Carnegie Mellon University, USA will be speaking at the Chemical Science Symposium on the 29-30th October! They will be speaking on accelerating molecular design with autonomous AI agents. Register for the event here: rsc.li/chemscisymp2026 #ChemSky #CompChemSky
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Jenna Norton @jenna-m-norton.bsky.social · 26/07/2026
Another great piece from @dereklowe.bsky.social. This is what stood out to me: www.science.org/content/blog... “Arguing with Kratsios (or any of the other Trump officials) about whether there has been a slowdown in scientific discovery or innovation, about the particular funding methods…”
science.org
The Assault On Science Funding Continues
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 24/07/2026
New @chemrxiv.org preprint: AIMNet2(Score), a label-free way to score protein-ligand complexes. No experimental affinity data. Just QM-level physics from AIMNet2 MLIPs: interaction energy + ligand desolvation + conformational strain, on a single bound structure. #compchem #chemsky🧵
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 23/07/2026
In structure-based drug design, ligand conformational strain helps answer a key question: is this bound pose chemically plausible? But the usual gas-phase shortcut can misestimate strain, especially for charged and highly polar ligands. #compchem
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 12/06/2026
Fable is so brilliant It can't answer any of my questions - cites the ai safety and biology concern ang goes back to opus 4.8 😫 (if you know you know 😉)
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Derek Lowe @dereklowe.bsky.social · 02/06/2026
If not now, when? This is an emergency.
science.org
Action! Action Now.
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Derek Lowe @dereklowe.bsky.social · 28/05/2026
An unapologetically angry post about what’s being done to US science:
science.org
The Current Crisis: What's Happening to Science in America
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Timothy Snyder @timothysnyder.bsky.social · 25/05/2026
We still remember the London Blitz, which lasted eight months. Ukraine has been under attack for fifty-one months. You can help defend Ukrainians from missiles and drones. u24.gov.ua/news/timothy...
u24.gov.ua
Timothy Snyder Joins Sky Defense to Help Protect Ukrainian Cities
The goal is $500,000, which will be used to procure interceptor drones and other air defense equipment.
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 25/05/2026
@pauldauenhauer.bsky.social kicks off the x2026 Conference plenary “An Emerging Industry of Programmable Chemical Manufacturing”. Joint meeting of Canadian Society for Chemistry (CSC) and the Canadian Society for Chemical Engineering (CSChE) #chemsky
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Stand Up for Science! @standupforscience.net · 22/05/2026
The NSF is under attack from all angles, and Trump’s firing of the entire NSB is another huge blow to American science. Sign your support for the NSB and email your Members of Congress at the link in our bio, or go here: Sign 👉 zurl.co/tjU4b Email 👉 zurl.co/CDsik #NSB #Science #NSF #Trump
The graphic contains a photo of Jim O'Neill, the NSF flag, and two news clippings reading: "The New York Times: Science Group Seeks Public Hearing for N.S.F. Nominee, The American Association for the Advancement of Science questioned the credentials of Jim O'Neill, tapped to lead the National Science Foundation." "Science: Trump fires every memeber of the U.S. National Science Foundation's governing body." "Sign your support for the NSB, LINK IN BIO". The graphic also contains the red Stand Up for Science logo.
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 22/05/2026
Ukrainian 🇺🇦 embroidery, known as vyshyvanka - organic chemistry edition #chemsky
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 18/05/2026
Now as few weeks has passed, I still have #GenesisMission PTSD. However I ‘d like to acknowledge all research administration, OSR and support personnel. You are true heroes of this effort. 👏👏👏 #chemsky #compchemsky
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 05/05/2026
Preprint alert!🚨We introduce PROBE: a framework for uncertainty quantification in #machinelearning interatomic potentials (#MLIP). Instead of the typical regression, PROBE frames #uncertainty as a simple binary question: is this prediction reliable or not? #comchem #skychem arxiv.org/abs/2605.00640
arxiv.org
Knowing when to trust machine-learned interatomic potentials
Prevailing machine-learned interatomic potential (MLIP) uncertainty-quantification methods rely on ensembles of independently trained backbones. These methods scale unfavorably with foundation-scale M...
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 03/05/2026
This is students dorm of my alma mater Dnipro National University today 💔💔❤️‍🩹 this is why ruzzia must be defeated as soon as possible… Donate to support Ukraine #StandWithUkraine️
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Adrian Roitberg @adrianroitberg.bsky.social · 01/05/2026
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
ambermd.org
The Amber Molecular Dynamics Package
Amber is a package of programs for molecular dynamics simulations of proteins and nucleic acids
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 18/04/2026
Schrodinger’s Strait of Hormuz: it’s open and closed at the same time
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 17/04/2026
Subcontruct or not to subcontract… that is the #GenesisMission question of the day… #askingforafriend
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Brendan @chemscrapes.bsky.social · 13/04/2026
I don't know who needs to hear this today...but you are doing great! Just drink heaps of water and take a stroll. This has been a ChemScrapes community announcement! #chemsky #chemchat
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 13/04/2026
US researchers applying for DoE Genesis Mission 😈
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 09/04/2026
🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky
huggingface.co
isayevlab (Isayev Lab at CMU)
AI4Science and Science4AI
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 08/04/2026
Glad to share our new work: RitS (Right into the Saddle): a generative model for direct transition state (TS) prediction. 📄 Paper: chemrxiv.org/doi/full/10.26… 🤠 Code: github.com/isayevlab/RitS • Flow-matching model with explicit stereochemistry control • Direct TS generation from SMILEs #compchem
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NASASpaceflight.com @nasaspaceflight.com · 01/04/2026
LAUNCH! ARTEMIS II LAUNCHES WITH A CREW OF 4 TOWARDS THE MOON
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Aaron Rupar @atrupar.com · 01/04/2026
Artemis II lifts off
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Shipwreck @shipwreck75.bsky.social · 02/04/2026
Footage captured from passengers on an airliner above Florida, showing the exact moment the Artemis II mission lifts off.
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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 24/03/2026
Interested in data chemistry? Come hear @olexandr.bsky.social talk about AIMNet2 today at 8:40AM! Talk title: AIMNet2: Foundation neural network potential for molecules and CADD-related tasks Location: Georgia World Congress Center C209 #chemistry #datachem #ACS #ACSspring2026 #chemsky
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
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NSF Center for Computer Assisted Synthesis (C-CAS) @nsf-ccas.bsky.social · 23/03/2026
Dr. Olexandr Isayev @olexandr.bsky.social takes the stage at 2:45 PM today! Don't miss his talk on AI-driven autonomous systems for molecular discover! Location: Georgia World Congress Center B215 #chemistry #chemsky #datachem #ACS #ACSspring2026
Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post
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Pavlo O. Dral @pavlodral.bsky.social · 15/02/2026
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
aitomistic.xyz
Aitomistic Hub
Aitomistic Hub – On-Demand Online Resources for Your AI Atomistic Simulations
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 08/02/2026
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
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RSC-CICAG @rsc-cicag.bsky.social · 30/12/2025
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...
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 30/12/2025
"There's some good in this world, Mr. Frodo, and it's worth fighting for."
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 28/12/2025
💯accurate
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Nicolas @nicolasn.bsky.social · 27/12/2025
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
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Nature Computational Science @natcomputsci.nature.com · 23/12/2025
🚨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)
nature.com
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.
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Nature Computational Science @natcomputsci.nature.com · 23/12/2025
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)
nature.com
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...
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 15/12/2025
It seems that sessions at #Pacifichem will be very well attended 😉 Hey @acs.org , did you bribe the mother nature? 🤣
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 27/11/2025
Rebranding — Happy #catsgiving! #thanksgiving #cats
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 27/11/2025
Happy Thanksgiving 🦃 for those who observe it! #Thanksgiving
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NOELREPORTS @noelreports.com · 23/11/2025
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.
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