Stijn De Baerdemacker's Avatar

Stijn De Baerdemacker

@cortogantese

The reason why the sky is blue is #quantum. The reason why it is sometimes pink is sunsets. #theochem #xai #qubits #quovadis Most sunsets observed in #Fredericton 🍁

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29.09.2023
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Latest posts by Stijn De Baerdemacker @cortogantese

Wow, thx Daniel!

09.03.2026 18:16 πŸ‘ 2 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0
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Occupancies vs embeddings: internal representations of Ab Initio and graph probabilistic models. - Theoretical Chemistry Accounts Chemical modeling has traditionally been dominated by the exact framework of ab initio models based on the fundaments of quantum mechanics. However, recent advances in machine learning and data-driven...

Here’s the link if you want to read more: link.springer.com/article/10.1..., and hook me up for a coffee if you want to chat more!

09.03.2026 10:56 πŸ‘ 4 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

Our paper on β€œoccupancies vs embeddings” received an accolade from the editors at Theor. Acc. Chem @springernature.com .

The question we asked over the last few years was: β€œif a graph neural network learns from DFT potentials, does it _get_ there is an underlying density”? The answer is: maybe yes?

09.03.2026 10:53 πŸ‘ 6 πŸ” 0 πŸ’¬ 1 πŸ“Œ 1

Thx for this wonderful recognition of our work!

09.03.2026 10:48 πŸ‘ 1 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0
Michael Schuurman presenting a slide showing ultrafast spectroscopy

Michael Schuurman presenting a slide showing ultrafast spectroscopy

Michael Schuurman from @uottawa.ca /NRC showing how ultrafast spectroscopy can help us better understand isomerization processes in the a/diabatic picture in today’s department seminar.

07.03.2026 03:05 πŸ‘ 4 πŸ” 1 πŸ’¬ 0 πŸ“Œ 0
Michael Schuurman in front of the QuNB’s floor to ceiling blackboard. Equations are on the board

Michael Schuurman in front of the QuNB’s floor to ceiling blackboard. Equations are on the board

Awesome to have NRC/@uottawa.ca Michael Schuurman visiting the QuNB lab, here introducing us to a/diabatic couplings. Looking forward to the seminar tomorrow !@chemistryunb.bsky.social

06.03.2026 00:48 πŸ‘ 2 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

J’ai toujours prΓ©fΓ©rΓ© la mer (du nord) pendant l’hiver que l’été…

03.03.2026 14:14 πŸ‘ 1 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

Ik heb het trouwens altijd steek vinden houden dat Lagaffe een paper over zonnecellen had.

28.02.2026 21:53 πŸ‘ 1 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

Idd, vrij stevig zelfs, gelukkig zonder blijvende gevolgen.

28.02.2026 21:42 πŸ‘ 1 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

Idd! Ik ben er nog steeds zeer trots op dat mijn Flater nummer 2 is!

28.02.2026 12:22 πŸ‘ 3 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0
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a cat wearing a blue shirt is sitting on a laptop computer ALT: a cat wearing a blue shirt is sitting on a laptop computer

Just a normal quiet week, basking in the healthy led rays

23.02.2026 23:47 πŸ‘ 1 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

I’m starting to realize the main reason I don’t get replies to my e-mails is not that people are ghosting me, it is that my own e-mails are buried under a pile of other unsent *drafts* stuck in my outbox ….

20.02.2026 14:09 πŸ‘ 3 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0
Pile of papers, on a desk, taken from https://img.freepik.com/premium-photo/large-pile-documents-files-messy-office_605022-12520.jpg

Pile of papers, on a desk, taken from https://img.freepik.com/premium-photo/large-pile-documents-files-messy-office_605022-12520.jpg

Nah, I print and incorporate them in my β€œoo cool, will read later, for sure!!” classification scheme.

18.02.2026 23:18 πŸ‘ 3 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

Yes, same reason: impossible to keep track of all that is new in all my fields of interest. Scholar does a decent job, but I also muted the notifications…. πŸ˜”

18.02.2026 03:57 πŸ‘ 2 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

I was on the same train: transferred to Scholar long time ago, the only google product I use on a daily basis…

17.02.2026 22:15 πŸ‘ 2 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

For one, I find introductions of PhD theses much better written in the last few years, and I can’t say I regret that.

05.02.2026 14:11 πŸ‘ 1 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

Tabarnak!

04.02.2026 18:59 πŸ‘ 0 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0
Omid Tarkhaneh in front of a blackboard, next to a projector screen showing the first slide of their seminar presentation with title β€œPredicting HOMO-LUMO Gap using Hartree-Fock Calculated data and Machine Learning”

Omid Tarkhaneh in front of a blackboard, next to a projector screen showing the first slide of their seminar presentation with title β€œPredicting HOMO-LUMO Gap using Hartree-Fock Calculated data and Machine Learning”

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

31.01.2026 00:01 πŸ‘ 8 πŸ” 0 πŸ’¬ 0 πŸ“Œ 1

πŸ˜‰

30.01.2026 14:00 πŸ‘ 0 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

?

30.01.2026 13:53 πŸ‘ 2 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

Exciting! Congrats πŸ‘ πŸ₯³

26.01.2026 18:31 πŸ‘ 1 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0
Post-Doctoral Research Associate in Modelling X-ray Spectroscopies for the Nuclear Fuel Cycle :Manchester Post-doctoral research associate in Modelling X-ray Spectroscopies for the Nuclear Fuel Cycle working with the Oakley group, Department of Chemistry, School of Natural Sciences, The University of Manchester.

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...

23.01.2026 10:17 πŸ‘ 7 πŸ” 11 πŸ’¬ 1 πŸ“Œ 0
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Canada Impact+ Research Training Awards: Q&A As announced in Budget 2025 - Canada Strong, a resilient Canadian economy depends on a highly skilled workforce.

🧠 Ideal candidates have a profile in Deep Learning/Synthetic Data Generation experience

πŸ“„ Send CV + 1‑page research statement by Jan 30, 2026 to πŸ“§ stijn.debaerdemacker@unb.ca

ℹ️ Program: nserc-crsng.canada.ca/en/canada-im...
β€” RIDSAI | IBME | DataNB (2/2)

23.01.2026 19:43 πŸ‘ 0 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

🚨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)

23.01.2026 19:43 πŸ‘ 0 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

Feeling the feels. Get well soon!

22.01.2026 13:19 πŸ‘ 1 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0

As long as the greek alphabet is safe ….

21.01.2026 20:28 πŸ‘ 1 πŸ” 0 πŸ’¬ 1 πŸ“Œ 0

note in proof: I can't shake the irony that this comic's name is unified-2....

21.01.2026 19:21 πŸ‘ 1 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0
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Saturday Morning Breakfast Cereal - Unified Saturday Morning Breakfast Cereal - Unified

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...

21.01.2026 19:21 πŸ‘ 2 πŸ” 0 πŸ’¬ 2 πŸ“Œ 1
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Canada Impact+ Research Training Awards : Q&A As announced in Budget 2025 - Canada Strong, a resilient Canadian economy depends on a highly skilled workforce.

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

19.01.2026 20:18 πŸ‘ 1 πŸ” 1 πŸ’¬ 0 πŸ“Œ 0

I’m taking the potion: β€œso, … why?”

07.01.2026 17:20 πŸ‘ 0 πŸ” 0 πŸ’¬ 0 πŸ“Œ 0