Not everything is perfect in Dresden, for sure. (hello DPG)
But I do love that they show so much science news on the tram screens.
09.03.2026 08:16
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Not everything is perfect in Dresden, for sure. (hello DPG)
But I do love that they show so much science news on the tram screens.
I went to a career event as a panelist and speaker today and wasn't sure if it was useful.
Nicely enough, someone connected and gave positive feedback.
We're pleased to share this preprint on @chemrxiv.org
Towards Foundation Models Trained from Crystal Structure Prediction of the Organic Molecular Solid State
40+ million predicted crystal structures + accurate ML potentials for organic molecular crystals
chemrxiv.org/doi/full/10....
1/10
I am tired... 🫠.
Today, we had the first paper with me as a sole corresponding author accepted after more than a year gap.
I was part of really awesome collaborations last year but that's not fully the same.
The next two weeks are again a new version of:
How am I going to do all the things I promised to do? 👀
Plus the fact that there is this other war now.
As it is Sunday, I will try to ignore at least the first part.
ah! I looked at those dimers too once!
We already have quite strong lectures on DFT and beyond DFT methods. Thus, I am directly teaching materials informatics in Jena.
Today, I had a lecture for the Jena section of thw young physical society there (jDPG) and their meeting with Polish students!
Or the name that I am inventing for whatever I am currently doing 😅
(I did, I hope they did as well 💀)
Me to students: I think materials informatics is the most exciting field ever!
Students: uhm.
Me: YES!
Me to students: I had a lot of fun!
Actually, same for me. But I also did not want to go to the second nearest one. (she likely also not, as she is in Jena now 😅)
She also did not want to study at the University closest to her home, just like me. 😅 I guess some things never change.
Interestingly, travelling to Jena really feels like being much closer to where I grew up (it is indeed closer,. however, still 140 km)
Just overheard a student asking her parents which train station she should come to. I am pretty sure her parents live within 10 km from where I grew up
📢 We're hiring a PhD student in ML for Materials Chemistry at Uni Bayreuth! Apply if you're into atomistic simulations and the intersections between physics, chemistry and ML.
We offer a great environment in one of the nicest towns in Germany. Apply here: bit.ly/4aPBgE9.
#compchem #chemsky
A recording of @vlderinger.bsky.social's excellent talk now available on the Chalmers AI4Science Seminar YouTube Channel, check it out! 🎬
www.youtube.com/watch?v=MWei...
Thank you very much indeed @rociomer.bsky.social and @smnlssn.bsky.social for the opportunity to visit Chalmers, and to speak in this series! #compchem
Next bus strike. Luckily, that is the day i need the Sbahn again...
Has @avogadro.cc helped your research? Teaching?
As we prepare Avogadro 2.0 for release this spring, I'm hoping to feature some stories (and citations).
#compchem #opensource #openscience ⚗️
Let me know:
discuss.avogadro.cc/t/avogadro-s...
Will do beginning of May 😃
She was indeed wrong by 10÷. And, I am 1m73ish 😅
I actually found it a pleasent interaction, tbh. 😅
Still my fav interaction in the last weeks:
the 80+ year old woman at the bus stop that wanted to guess how old I am. She guessed 40.
I then told her that someone recently told me I wouldn't even look 30. She then told me that people sometimes try to be nice. 😅
Berlin directness is next level
Hello bluesky, I'm a theoretical chemist at University of Bayreuth. My group works on atomistic modeling of energy materials with electronic structure methods and ML. I'm hoping to connect to other #compchem and #materials folks!
I somehow forgot my thyroid medication once this week and I am still affected. Brain only half-working and being cold non-stop. 🙃
Yes!
🦞, 🦞🐍.
In a new preprint, we systematically demonstrate that quantum‑chemical bonding descriptors improve machine‑learning models and yield more accurate, interpretable predictions of bonding‑related material properties, including thermal conductivity.
arxiv.org/abs/2602.12109
#compchem
An image of an Apple Pencil with “B3LYP/6-31G” engraved
#CompChem for life
B3LYP on top of Pymatgen PRs 👀.
I am fine with the reviews. They were constructive. Annoying for me but constructive.
Ohne Vision von oben gibt es keine Vision.
Ich glaube nicht an die Emergenz einer Vision.