I want to integrate pretained machine learned Hamiltonians for solids into our workflow software. It's even hard to find an easy to install software for that ...

I believe that research progresses most rapidly when there is friction. Friction caused by different opinions and approaches. If there is too little friction, it is difficult to make progress. It requires people to engage deeply with a topic. This, in turn, requires an appropriate environment.

This is extremely sad. We have to start seeing new technology as a chance and have to actively make sure it agrees with our democratic values. I am tired of a country that tries to keep everything as it is while the world around us rapidly changes. www.morgenpost.de/wirtschaft/a...

2 Review requests on the 28th on December. 🫩 Uhm, maybe not.

Winter walk. 🚶🚶‍♀️🐕🚶‍♀️

There is one point I have been thinking about a lot: The balance between being fast and first vs. thorough and deep. We are usually very much leaning towards thorough and deep. I don't want to do shallow research but staying current is also important. (Holiday thoughts)

I am finally roughly done with all tasks that are on my todo for early January. Or at least, I have a plan. My head wasn't able to rest before I had a rough plan. Now, finally, I am able to relax. 🫠

Something a little different for this pre-holiday weekend, as we roll towards the end of the year. I did this as part of my MSc thesis, to add a little variety to my hobby of "staring at molecules." #compchem Code is on GitHub at: github.com/amacbride/sk... Enjoy! Have a great holiday.

All I want for Christmas is your feedback in our preprint! Happy to share work from Daniil Lepikhov, Laura Sandner and me, where we show that including information from the enzyme-substrate interaction interface in deep learning models can improve the prediction of Michaelis constants. #compchem

What a year. 2025 has been really tough, but also full of progress: new PhD, 6 papers, a Leverhulme grant, invited talks, new collabs (and even a break‑in at the office…). Very grateful for my team and collaborators. Time to rest and reset for 2026! 🥳 #Chemistry #Research #AcademicLife #CompChem

Tired. I absolutely need holidays. I love my job but it is certainly time to recover now!

Wie sich einer seiner engsten Kollegen erinnern wird, scheut er sich während der Lahmlegung der Berliner Verkehrsmittel nicht,

I have just finished reading The Genesis of Technoscientific Revolutions: Rethinking the Nature and Nurture of Research'. (I really enjoy thinking and reading about research environments and researchers.)

I roughly do 10-12 mostly invited talks per year. While sometimes exhausting, I love talking to other people.

I have a reformulated version of a prevous post: I don't care about chemistry, physics, materials science or informatics. I do research to find new materials. Whatever it takes.

Jemand hat mich kürzlich dazu gefragt, was ich denke, wenn ich zu den schlechten Leistungen von Schüler*innen höre. Vor allem das hier, weil ich denke, dass es verbunden ist: www.tagesschau.de/wirtschaft/s...

The stagnation in this country... I am sometimes cannot ...

Lots of exciting news this week! First, our PhD student Emma's RetroSynFormer work on multi-step retrosynthesis planning with a Decision Transformer was accepted in @digital-discovery.rsc.org! 🥳 #chemsky Check out her amazing work here: doi.org/10.1039/D5DD... Code: github.com/emmaryd/retr...

Movie you've watched six times or more with a gif. (Not a movie but whatever )

In my research field, i always feel 3 steps behind. 😉 Generative models, agents...

I just learned that there will be CorrieDale soon and I could not be more excited. 😬

Reviewer 2 was very nice. It seems, however, that we write too dense papers... 😬

Sometimes you start thinking at a completely new level, inspired by some outside stimulus. While the outside stimulus might be gone quickly, the thoughts remain.

My favorite expression in German when I am really unhappy: "Das ist schwierig". My train neighbor has also just used this expression to clearly say she hates a suggestion 😅.

At Burlington House today for the Materials Chemistry Poster Symposium to show our work on a new sampling method for molecular CSP and hear what other interesting research is going on. Looking forward to it! #compchemsky #chemsky

A new preprint from our team @unisouthampton.bsky.social Can machine learning predict the space group preference of organic molecules? Work by Hannah Gittins exploring random forest and graph neural network models to predict space group preferences of organic molecules. doi.org/10.26434/che...

I am a bad chemist, a bad materials scientist, a bad physicist and a bad computational scientist. 🫠

Really Happy that I quit Instagram. 😅

#chemsky #compchemsky We updated the web page for our Theory Training Workshop, November 21/22, 2025, with several IMO really useful materials, almost to completion: hybrid3.duke.edu/workshops/20... The talks were remarkable, as were the tutorials. HUGE thanks to all speakers and tutors!

Thinking further about the 1920-1930s in Berlin: it was a challenging economic time.

It's so cold. 🙃 Perfect time to read the manuscripts that I wanted to finish.

Spent two hours in one of Berlin's libraries and read nearly 150 pages of a new Leo Szilard Biography. Reading about 1920-1933 Berlin keeps being fascinating and sad at the same time. Also: I do love seeing the TV Tower.

Sometimes I am too fast and too rude. 🙃 Especially in English. Sorry people!

Today, I walked against a door (yes, one can see it) and bit on my lip.

I regularily fail to re-recognize people at conferences. 👀 Sorry but my brain cannot cope.

There is always some truth to a bad hotel review. Great, of course, if the budget allows you to choose between "smells like smoke and a bit dirty" and "dirty". 😅 Since I stayed in an extremely dirty hotel room where only the sheets looked clean in Brussels, I tend to get a bit obsessive.

I started reading for fun again. Let's see how many days it will last. 😅 Just two more talks, a PhD thesis and 5 papers until Christmas. 🙃

Found this shoe yesterday. It's tree-cutting season in Berlin and there seem to be a lot of shoes on Berlin's trees. 👀

Draining week. Happy to meet some friends. 🌮

What a day. Just now helped an older woman who fell to get help. Stopped a guy to help her up. 😬 Nothing hurt, she said.

I can’t believe this monumental paper has finally been published! Congrats to all the very many brilliant researchers involved, including @molecularxtal.bsky.social and @jrkermode.co.uk 😃 What an exciting step in computational chemistry this represents! pubs.aip.org/aip/jcp/arti...

Me trying to get feedback on papers in a world where too many papers exist.

I wonder if I should post more routinely that we do have monthly video meetings for anyone in the @fhi-aims.bsky.social community. The next one is tomorrow, Nov 12, 8:30 am EST. Time and coordinates are routinely posted in the Slack workspace. #compchemsky (in case any FHI-aims users are there)

Just got the notification: 50 Years of the "Horses". It's probably one of my favorite music albums ever. Released only 14 years before I was born.

🎓 Applications are open for the IMAT Centre for Doctoral Training at @oxfordchemistry.bsky.social & @oxfordmaterials.bsky.social! Among many exciting topics, have a look at our projects P10 and P13, both combining MLIPs and #compchem with close experimental collaborations: imatcdt.chem.ox.ac.uk

I have a friend. When I speak with her, my spoken English gets a lot better. It's so interesting. But it doesn't stick. 😅

Falling asleep on a Saturday at 7 pm. 🙃

Reminder that the deadline to apply to these PDRA positions is 11th November.

Today, I found myself in a discussion with some participants who believed that all theoretical predictions were nonsense as they have not all be replicated in the lab. Okay.

Academic life: 1 day conference in a different city, then another appointment the next day 😅. That's the part I hate.