When a Machine Learning model trains on just DFT energies, does it pick up there is an underlying quantity that governs the data: the electron density? We set out to investigate that question, and looked at electron populations in very much the same way we looked at embedding representations (1/5)

We spoke to scientists who left the USA during Trump's first term. Here is their advice go.nature.com/42oi3pu

Guess ⚽️

Time, Coffee, Slaters & Staedtler, four of the reasons why I became an academic, I guess… #theochem

The call for the first 2y postdoc position on this new project with a start by early 2026 (Jan/Feb) is now live: efzu.fa.em2.oraclecloud.com/hcmUI/Candid... Please share & repost. Deadline is 14 Sept. Copenhagen is a truly wonderful place to live and we offer excellent terms of employment at DTU.

Lot’s of metaphors in today’s @nytimes.com #spellingbee, but hey! Happy First Day of School! 📚

Yearly QuNBBQ concludes Summer2025. Very happy to have this great bunch of talents (+partners +collaborators +kiddo +care bear) in my team! #ProudPI #chemsky @chemistryunb.bsky.social @unbresearch.bsky.social

Yesterday’s @nytimes.com #wordle was something…

Huge congrats to soon-to-be Dr. Amir Ayati for successfully defending his PhD thesis earlier today! Beautiful finale of 4+ years of collaborative work on (re-)intruding spin-breaking and restoration methods in quantum chemistry! 👏🎉 (1/2)

We are delighted to announce that our perspective article, “Steering towards safe self-driving laboratories (SDLs),” has been accepted for publication in Nature Reviews Chemistry. Link: www.nature.com/articles/s41...

Anyone know what program & settings was used to make these figs? I assume it isn't pymol or chimera (pic from @asimovpress.bsky.social on the other site)

Delighted to have Mohammad Ahmadpoor from Augusto Gerolin’s lab @uottawa.ca over to optimally navigate us through (quantum) optimal transport! “Interesting things happen at the borders -transitions- not in the middle where everything is the same” — #nealstephenson #math&chem

Another book in the books! 📚 Close to a decade of notes compiled in 9 notebooks! #staedtler0.3 #leuchtturm1917 #quantum

New PostDoc opportunity in #CompChem at @uclchemistry.bsky.social Join our exciting research to develop novel wavefunction theory for open-shell ground and excited states in molecules. Find out more about our group at www.hughburton.com Please share widely! www.jobs.ac.uk/job/DOE518/r...

Lightning visit from Augusto Gerolin to the QuNB lab discuss new/ongoing projects on Quantum Optimal Transport on quantum devices. Always inspiring! #qot #quantchem #qimmiq #nsercalliance @uottawa.ca

Ich hatte hier jüngst ein Video aus einer Vorlesung gepostet. Es stieß auf reges Interesse, und mehrfach kam die Frage nach einer Version zum Teilen. Hier ist sie nun; Link im nächsten Post. Es geht um das brutale physikalische Maß für alles Weitere. Und darum, die Menschlichkeit nicht zu verlieren.

An interesting aspect of being a contemporary scientist is that you can take any random musing of two seemingly disconnected subjects together, and there *will* already be a paper somewhere. Today’s case in point: “quantum” + “swarm intelligence” #lifeofscientist

Excited (pun intended) about Delaram Jahani's visit, who will be working on charge transfer processes in photovoltaic organic solar cells using geminal-based techniques with us. Grateful to @mitacscanada.bsky.social for the support! www.ac.umk.pl?id=42166 #theochem #2>1 #geminals #quantchem

Does anyone have good experiences to share using LLMs with SMILES strings #chemsky 🧪⚗️

Interested in our mission to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We're hiring a senior software engineer and a senior researcher: jobs.careers.microsoft.com/global/en/jo... jobs.careers.microsoft.com/global/en/jo...

Our approach is interesting in particular for the LCHS algorithm where the representation of constraints is not immediately obvious. 📜Link to preprint: arxiv.org/abs/2506.21751

Throwback to a previous life: nucleosynthesis. When I left the field in ~2010, lots of talk about the elusive r-process and the opportunities FRIB would provide. The i-process appears to be a “gift from the heavens”. Still very excited about this science www.quantamagazine.org/physicists-s...

🚀BayesOpt for "large" Coarse-Grained Models! BayesOpt enabled the optimization of a 41-parameter CG model without traditional heuristics or task decomposition. arxiv.org/abs/2506.22533 #compchem #AI4Science #machinelearning

😳 University of Virginia President Resigns Under Pressure From Trump Administration www.nytimes.com/2025/06/27/u...

Strong delegation from @chemistryunb.bsky.social QuNB group at @ciccheminst.bsky.social #csc2025 meeting in Ottawa! Contributions from 1. Ehsan Ghasempouri discussing Max-Cut inspired quantum circuit decomposition for spin glasses on Mon (arxiv.org/abs/2504.12096) [bottom center] (1/4)

If automating 🤖, coding 🧑‍💻 and collaborating 🤝 are your thing, we've got a cool job for you! Applications close 26th June, so don't delay! careers.astrazeneca.com/job/gothenbu... #AutomationChemjobs #Chemjobs

showyourstripes.info/l/northameri... Ribbit…

The 2026 Chemistry Faculty Jobs List has 4 tenure-track positions: docs.google.com/spreadsheets... #facultychemjobs #chemsky #chemjobs

📢 chemists: annual ChemRxiv survey is now live, to better understand the community's use and perception of preprints, your thoughts and needs. americanchemical.co1.qualtrics.com/jfe/form/SV_... Survey takes about ten minutes, and you can enter a drawing for one of three $100 gift cards

Felt a bit judgy today. #cwsf-espc

Very happy to have this one out! Two takeaways or tl:dr’s: 1. Spin projection is known to be “too expensive” as an N-body operation, but not if you focus on the relevant (valence) space where static correlation strikes. 2. This basically helps you identifying the active space where the multi (1/2)

👋 🤖 Meet El Agente–an autonomous AI for performing computational chemistry, made by the Matter Lab @uoft.bsky.social. This #LLM-powered multi-agent system making computational chemistry more accessible will soon be available worldwide. Sign up 4 the launch: acceleration.utoronto.ca/news/meet-el...

Coming up in a few short hours! Online info session on ERC research funding possibilities for researchers in USA and Canada. 12:00 PM Eastern / 9:00 AM Pacific / 6:00 PM CEST. Register 👉 europa.eu/!gX3Dgv

Quick question to #compchem, do folks ever estimate the financial cost of what their computed time would be on national/international supercomputers? Like how could i estimate the savings in dollars (either to me or the HPC resources) if i, for example, develop a method thats 20% faster?

Too accurate. Been working through the 0:21 point since basically forever 😅

Very proud of the team effort that went into this! UG’s Stef De Castro (pKA) and Brooke Morton (13C- NMR), wonderfully mentored by recently minted PhD Amer El-Samman (logS)! It was the smoking gun for us that embeddings from GCNNs could learn actual chemistry #ProudPI

I still remember where I was when I was introduced to the concept of Scanning Tunnelling Microscopy ... xkcd.com/3080

Wonderful talk and discussion by Alexandre de Camargo from @rovargash.bsky.social group at #QuNB group meeting this morning, sailing us through a #NormalizingFlow perspective of #Orbital-FreeDFT. More details at: dx.doi.org/10.1088/2632... #chemsky #theochem #ml4chem

Check out the #ResearchNB spotlight on the Blight lab @barryblight.bsky.social!

Right “in resonance” with #WorldQuantumDay2025, #UNBResearch posted a research profile of the QuNB lab blogs.unb.ca/research/202...

I'm seeking graduate students interested in studying nectar evolutionary ecology. Masters or PhD. Sep 2025 or Jan 2026 start. Interested students encouraged to apply by May 5 to be eligible for additional scholarships. #gradschool #flower #evolution #nectar #pollination

With an important sub arc for Kahneman’s “Thinking fast & Slow”

Veritasium: What Everyone Gets Wrong About AI and Learning – Derek Muller Explains youtu.be/0xS68sl2D70?...

#chemsky anyone happen to have a table of lit values for heats of neutralisation of weak acids with NaOH? Any help is appreciated

UVic Chemistry is hiring. We're looking for an Assistant Professor in experimental chemistry, particularly in one of the areas of physical and/or inorganic chemistry. More details in the ad below. Great department & part of the world to live! #facultychemjobs www.uvic.ca/faculty-staf...

Woot for Stef!! Top class!

Science packed!!

Final fotoshoot for year-end highlight #2: Chem4000 honours presentations. Congrats to all researchers for your awesome research over the year and presentations today. Proud & sad to see some of you fly out, happy to see some of you return after summer in different roles!! #chemsky 🧪🧑‍🔬👩‍🔬👨‍🔬🥼⚗️💻

Year-End highlight #1: Chem30x9 undergraduate research experience presentations by our bright and industrious cohort! #ProudPIs #chemsky 🧪