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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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
CMU Mellon College of Science @cmuscience.bsky.social · 29/09/2026
Join MCS and @cmuchemistry.bsky.social for the Pople Lecture in Theoretical & Computational Chemistry on Oct. 7. Martin Head-Gordon, professor at U.C. Berkeley, will present "Density Functional Theory in Chemistry: Past, Present and Future." Register: www.givecampus.com/schools/Carn... #ChemSky
cmu.edu
Pople Lecture Connects Nobel Past With Chemistry’s Future
The Royal Swedish Academy of Sciences will announce the winner or winners of the 2026 Nobel Prize in Chemistry on Oct. 7. Later that day, Carnegie Mellon University will gather to celebrate the legacy...
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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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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 18/09/2026
Epsom salt magnesium 💩
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 18/09/2026
Doctor’s *worst* 🤣
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 12/09/2026
Congrats, Chris 🎉
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 09/09/2026
Awesome 👍
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 09/09/2026
static.klipy.com
Shut Up: Snowflake Warning Sign
ALT: Shut Up: Snowflake Warning Sign
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 09/09/2026
Missing these two
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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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 · 03/09/2026
Perhaps this one: jamanetwork.com/JOURNALS/JAM...
jamanetwork.com
The High Cost of Prescription Drugs in the United States
This Special Communication summarizes published evidence about the causes of elevated prescription drug prices in the United States and proposes policy options to mitigate the effects of high prices w...
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 30/08/2026
Indeed 🤕
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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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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
static.klipy.com
The Office: Michael Scott Bows and Says Thank You
ALT: The Office: Michael Scott Bows and Says Thank You
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 22/08/2026
Me too , please 🙏
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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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
Ed Sherer @hartreefocker.bsky.social · 19/08/2026
Very cool, did not know that stamp existed. Not mine but:
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 14/08/2026
Agree! But at least the old logo had some connection with chemistry. New one is a generic slop in an ugly blue color😈
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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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 · 26/07/2026
Very sad news 😭🙏
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 24/07/2026
On FEP+ series and HiQBind co-crystals, it ranks affinities on par with or ahead of docking, SQM, and deep-learning baselines, with no affinity labels. On raw docked poses, everything ties, which points to the ceiling on pose fidelity, not scoring physics. chemrxiv.org/doi/abs/10.2...
chemrxiv.org
Label-Free, Quantum-Mechanically Informed Scoring of Protein–Ligand Complexes with Machine-Learned Interatomic Potentials | ChemRxiv
Virtual chemical libraries now exceed billions of compounds, placing joint demands on the scoring tools used to prioritize candidates for accuracy and scalability. Supervised affinity models meet scal...
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 24/07/2026
We built KIN66, a kinase benchmark of ~1,000-atom active sites at three DFT levels. AIMNet2(2025) reproduces its B97-3c reference to 3 kcal/mol RMSE and transfers to systems larger than anything in training. One MLIP, DFT-level interaction energies at protein-ligand scale.
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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
Key takeaway: ligand strain is not just a fixed molecular descriptor. It depends on the bound pose, binding pocket, charge, flexibility. That matters for pose assessment, lead optimization, selectivity design, and docking/free-energy workflows. #SBDD #CompChem #chemsky chemrxiv.org/doi/abs/10.2...
chemrxiv.org
Efficient and Accurate Ligand Strain Calculations in Solution with the AIMNet2 Neural Network Potential | ChemRxiv
Conformational strain, the energy a ligand pays to adopt its bound conformation, contributes to binding affinity but is routinely misestimated. The standard estimate references a single gasphase energ...
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 23/07/2026
In our new @chemrxiv.org preprint, we introduce AIMNet2-CPCM: a neural network potential with continuum solvation that enables solvent- and charge-aware global-minimum searches across ~8K PDB ligands at screening scale.
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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
Indeed
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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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 28/05/2026
Only “molecular dynamics”!
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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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
It was a great lecture btw! 💪
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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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Reposted by Olexandr Isayev 🇺🇦 🇺🇸
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
Across large held-out sets and two distinct MLIP architectures, PROBE outperforms ensemble disagreement as a binary reliability signal, with this advantage increasing with the expressiveness of the backbone representation, implying a favorable scaling trajectory toward foundation-scale MLIPs.
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 05/05/2026
PROBE is model-agnostic, works with any MLIP that exposes internal representations, and its performance scales favorably with more expressive backbones, making it well-positioned for the era of foundation-scale MLIPs.
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Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 05/05/2026
This simplification makes the problem tractable, and we show that a lightweight classifier trained on top of a frozen MLIP's internal representations is all you need. PROBE attention mechanism produces per-atom importance maps highlighting which atoms drove an unreliable prediction, at no cost.
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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
All of this data is in the training data for a long time
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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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