Schrodinger’s Strait of Hormuz: it’s open and closed at the same time

Subcontruct or not to subcontract… that is the #GenesisMission question of the day… #askingforafriend

Please

a woman sitting in front of a crowd with the words you deserve it written below her ALT: a woman sitting in front of a crowd with the words you deserve it written below her

Congrats 🎉 Well deserved!

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

How many amps it can sustain?

US researchers applying for DoE Genesis Mission 😈

isayevlab (Isayev Lab at CMU) AI4Science and Science4AI

🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky

• Works on realistic chemistry: up to ~50 atoms, including charged systems
• Trained on ~1.6M xTB TS
• Much larger than standard TS datasets. Good TS guesses are the bottleneck for mechanistic modeling, they determine if TS and IRC succeed.
Toward scalable, automated reaction mechanism exploration 🚀

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

It’s, sadly, a context window mess; not a good selectionof tools. More =/= better

Yay! Is this avogadro 2.0.0 or avogadro2 2.0.0 ? 🤓 Asking for a friend

LAUNCH! ARTEMIS II LAUNCHES WITH A CREW OF 4 TOWARDS THE MOON

Artemis II lifts off

Footage captured from passengers on an airliner above Florida, showing the exact moment the Artemis II mission lifts off.

Flyer with photo of speaker and talk information. Talk information can also be found in the main text of the post

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

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

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/...

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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...

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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