Today’s seminar in the @chemistryunb.bsky.social department featured our postdoc Omid Tarkhaneh, talking about their PhD work on machine learning HOMO-LUMO gaps using ensemble learning. #compchem

I'm currently advertising a two year PDRA position in simulating actinide X-ray spectra at @manchester.ac.uk. Feel free to DM or email me if you have any questions about this position. www.jobs.manchester.ac.uk/Job/JobDetai...

🚨Job alert!! Potential Postdoc @ UNB! 🌐 We’re seeking candidates outside Canada for a possible Canada Impact+ nomination in synthetic data + healthcare optimization. 🏠 Candidates will be embedded within UNB’s RIDSAI (www.unb.ca/ridsai/) IBME (www.unb.ca/ibme/) & DataNB (www.unb.ca/datanb/) (1/2)

Given that I seem to have worked more on proteins than H2 in the last few years, this one hits home ... www.smbc-comics.com/comic/unifie...

For more info on the program see nserc-crsng.canada.ca/en/canada-im... or feel free to DM me. [3/3]

Here’s for a happy winter break for those who had 10+ things on their December list “to finish *absolutely* before the break”, and were able to bring it down to 8+ tonight…. (That is: if we consider an all-nighter to still be part of tonight …. Otherwize: 9+…). #Happy-end-of-2025!! 🥂

Great piece on housing, very relevant to #nbpoli and #cdnpoli given the rise of investment-owners (the great housing grab) and the growing affordability crisis. Plenty of suggestions for provincial and municipal leaders. @jaimepalomera.bsky.social www.theguardian.com/commentisfre...

Going back to last week, when I presented my experiences with a “Specifications Grading” (SG) assessment format for my Chem2002 quantum chemistry course at #unb during the Kaleidoscope Teaching Showcase 2025, organised by the Centre for Enhanced Teaching and Learning. (1/4)

I was today years old when I realized that long division in binary is neat and cute.

I’m not the only one who struggles filtering the signals from the noise… qubitsok.com/papers

Mood

Right before the white season hits: green chemistry with #upei’s Dr. Marissa Clapson during the department’s last departmental seminar, educating us on the diversity of sustainability and sustainability of diversity. 🧪💚

Our seminar coordinator Dr. Jan-Hendrik Pöhls (left) introducing 2025’s Toole lecturer Dr. Alex Voznyy from @utsc.utoronto.ca presenting lessons learned from #AI for materials discovery, or extrapolation ≠ interpolation. #chemsky #canchem

Together with Giuseppe Di Giulio and Saskia Demulder we are putting together a special issue of J. Phys. A on "Krylov Complexity Across Scales: From Quantum Many-Body Systems to Black Holes". Let me know if you're interested in contributing! Details here: iopscience.iop.org/collections/...

Wonderful hosting Ruben Van der Stichelen again in the QuNB lab during a quick hop from his @fwovlaanderen.bsky.social long stay abroad at the Izmaylov lab at UofT. Quantum chemistry in the age of NISQ and the seniority quantum number. (1/2)

Wonderful lecture by Dr. Tomoya Shiota from Osaka University to the QuNB group. Impressive progress on how to combine #compchem data from seemingly disjoint datasets (inorganic vs organic) and how to make them work together in a transparent ML framework. (1/2)

The flex to go into a pagelong “clarification” to the reviewer, but then change nothing to your manuscript, will never cease to bewilder me….

Insightful lecture today by @ualberta.bsky.social Dr Arthur Mar on prediction principles in material chemistry, or how to not be a #cleverhans!

Did I miss the memo? cccbdb.nist.gov is down/offline? #compchem #theochem

Audrey has the coolest research projects (pun intended!)!

I would laugh if this wasn't so true 😭

One thing I always appreciate about seminar abstracts from mathematicians is the courtesy towards their collaborators: “Joint work with X & Y” 🙇‍♂️

Note to self: if you’re working remote, and the only thing you have is a touchpad and no mouse: middle click is 3(!) fingers! #fedora #firstworldproblems #iwastodayyearsold

The shape of chemical space: www.biorxiv.org/content/10.1... github.com/mqcomplab/NAMI

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)