Illustration of the rich data science skills landscape (CCBY Florian Huber)

Working on another iteration of my #DataScience introductory course; Revising/expanding materials and new figures and illustrations. Here is a new sketch to display the rich data science skills landscape (not meant to be exhaustive).

--> The book: florian-huber.github.io/data_science...

New MS2DeepScore release (2.9.0) 🚀
--> github.com/matchms/ms2d...

The main change is the ability to use count and log-count rdkit fingerprints, as well as unfolded fingerprints for training.

#opensource #massspec #Python

Could social media make us less polarized instead of more?

We tested 5 algorithms on 3 platforms with 10,000 people for 6 months during the 2024 election, and found that the answer is yes.
🧵

15th RDKit UGM 2026 2026 RDKit User Group Meeting (in person and online)

Free registration for the 2026 #RDKit UGM (both in-person and online attendance) is now open:
www.eventbrite.com/e/1985889262...

Wikipedia Bans AI-Generated Content “In recent months, more and more administrative reports centered on LLM-related issues, and editors were being overwhelmed.”

NEW: Wikipedia has banned AI-generated content.

"Although The AI Scientist generated a workshop paper that passed peer review, there is room for improvement"

So the metric is, again, just how to fool best. If humans then get sloppier in reviewing due to overload, their metric will magically improve ...

The Billionaire Funding France’s Far Right

Yet another example of why too much wealth means too much power. Remaining billionaire should fiscally not be possible.

www.nytimes.com/2026/03/22/w...

#taxtherich

Heute war der Startschuss eines tollen Projekts. Es heißt „Abpflastern“ und kam 2025 aus den Niederlanden nach Deutschland. Es ist ein Wettbewerb zwischen Städten und Gemeinden. Wer vom 21. März bis 31. Oktober am meisten Flächen entsiegelt & begrünt, gewinnt. Mitmachen können Privatpersonen...(1/2)

Our new paper on the presence of xenobiotics in marine dissolved organic matter just come out. Thanks to Jarmo Kalinski and our awesome collaborators, we were able to reanalyze more than 20 public LC-MS/MS datasets from seawater and ask how many anthropogenic compounds we can detect. rdcu.be/e8q6C

#metabolomics #massspectrometry #networking #embedding #proudpi #compmetabolomics #bioinformatics | Justin J.J. van der Hooft Many congrats 👏 🎉 🙌 to Niek de Jonge for initializing the concept of MS2DeepScore 2.0 😎 Please read Niek's post for all the innovations and updates we made - most importantly, this brings the combine...

www.linkedin.com/posts/jjjvan...

MS2DeepScore 2.0 is finally published 🚀 --> www.nature.com/articles/s41...

This was a great journey with Niek de Jonge and a great team of collaborators! See more on LinkedIn: www.linkedin.com/posts/f-hube...

#massspec #cheminformatics #ML #opensource #openscience #python

Bit ironic that we cannot name the new generation (of humans) GenAI because even that term is already taken by AI.

Vestager on stage, in a cool white combi outfit.

And @vestager.bsky.social takes the stage at #Rebuild. She's talking about digital infrastructure: "That's not a tech problem. That's a democratic problem."

It's amazing to finally hear this said by someone with voice.

Hi Daniel, yes I noticed too, so I added an Issue there and was planing to push some fixes next week. In the meantime we use a modified version (in chemap). I would add you to the PR?

Work done with @julianpollmann.bsky.social at @zdd-hsd.bsky.social

Code:
- Central functionalities are now pip installable --> github.com/matchms/chemap
- Notebooks for experiments --> github.com/florian-huber/molecular_fingerprint_comparisons

#openscience #opensource #cheminformatics #python

MST graph comparing the top-10 ranking overlap between many commonly used fingerprint types and variants.

Four UMAP visualizations of chemical space based on 700k fingerprints on the biostructures dataset using various molecular fingerprint types.

Just updated our preprint on benchmarking molecular fingerprints!
--> www.biorxiv.org/content/10.1...

Some key points
- Count fingerprints should be the default (not binary!)
- Unfolded fingerprints are often worth it.
- Larger radius Morgan or FCFP fingerprints are good first bets.

Bayerischer Landtag: Streit um Microsoft eskaliert Das bayerische Finanzministerium will weiterhin Microsoft-Produkte im Freistaat einsetzen und dafür einen millionenschweren Vertrag verlängern. Die Opposition will eine Abkehr vom Tech-Riesen und ford...

Das bayerische Finanzministerium will weiterhin Microsoft-Produkte einsetzen und dafür einen millionenschweren Vertrag verlängern. Die Opposition will eine Abkehr vom Tech-Riesen und fordert „digitale Souveränität“. Doch auch das könnte sich als Bumerang erweisen.

netzpolitik.org/2026/bayeris...

This is an excellent analogy, because my recollection from grade school is that the pen on the right looks fun and exciting, and then you play with it for a few minutes and realize it's not actually useful for anything and in fact makes some tasks more cumbersome, and never think about it again.

Abschied bis Herbst: Dänisches Digitalministerium kehrt Microsoft den Rücken Beim dänischen Digitalministerium sollen alle Angestellten ohne Microsoft auskommen. Stattdessen werde man Linux und LibreOffice nutzen, sagt die Ministerin.

The Danish Ministry of Digital Affairs is moving away from Microsoft and switching instead to Linux and LibreOffice
www.heise.de/news/Von-Wor...

Considering I again did not receive the Nobel Prize for Economics, I no longer feel an obligation to pay back my debts.

Not my core expertise, but nonetheless also my (and most people's) business: Dependency on non-European digital services and infrastructure. Two days ago, the German Federal Ministry of the Inter... Not my core expertise, but nonetheless also my (and most people's) business: Dependency on non-European digital services and infrastructure. Two days ago, the German Federal Ministry of the Interior ...

I sometimes wonder how many more signs we (Europeans) need before we go all-in on European-based digital infrastructure.

Well, here is yet another report telling us why we shouldn't feel too comfortable when fully relying on US-based services:

www.linkedin.com/posts/f-hube...

#DigitalSovereignty

#matchms #ms2query #ms2deepscore | Florian Huber I had an inspiring short trip to Wageningen University & Research at the end of November. First of all, to attend (and then celebrate!) the PhD defense of Niek de Jonge, and second, to join the Mini-S...

I had a fantastic short trip to @w-u-r.bsky.social at the end of November. First, to attend and celebrate the PhD defense of Niek de Jonge and second, to join the Mini-Symposium organized by @jjjvanderhooft.bsky.social !

See more on LinkedIn: www.linkedin.com/posts/f-hube...

xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem High-quality data preprocessing is essential for untargeted metabolomics experiments, where increasing data set scale and complexity demand adaptable, robust, and reproducible software solutions. Modern preprocessing tools must evolve to integrate seamlessly with downstream analysis platforms, ensuring efficient and streamlined workflows. Since its introduction in 2005, the xcms R package has become one of the most widely used tools for LC-MS data preprocessing. Developed through an open-source, community-driven approach, xcms maintains long-term stability while continuously expanding its capabilities and accessibility. We present recent advancements that position xcms as a central component of a modular and interoperable software ecosystem for metabolomics data analysis. Key improvements include enhanced scalability, enabling the processing of large-scale experiments with thousands of samples on standard computing hardware. These developments empower users to build comprehensive, customizable, and reproducible workflows tailored to diverse experimental designs and analytical needs. An expanding collection of tutorials, documentation, and teaching materials further supports both new and experienced users in leveraging broader R and Bioconductor ecosystems. These resources facilitate the integration of statistical modeling, visualization tools, and domain-specific packages, extending the reach and impact of xcms workflows. Together, these enhancements solidify xcms as a cornerstone of modern metabolomics research.

Out now! xcms in Peak Form: Now Anchoring a Complete Metabolomics Data Preprocessing and Analysis Software Ecosystem doi.org/10.1021/acs....
with Phillipine and @jorainer.bsky.social (EURAC), @metabomichael.bsky.social, Hendrik and Norman from @ipbhalle.bsky.social, @janstanstrup.bsky.social, et al.

Digi-Health Heroes - die Zukunft digitaler Gesundheit | Zentrum für Digitalisierung und Digitalität (ZDD) Die ZZDenkanstöße gehen in die nächste Runde! Ab jetzt laden wir wieder wöchtenlich dazu ein, vor Ort oder online, unsere Forschenden und Projekte am ZDD kennenzulernen und über Themen der Digitalen T...

Relaunch unserer Vortragsreihe "ZDDenkanstöße". Zum Start mit Sabrina Großkopp --> www.linkedin.com/posts/zdd-du...

Über die nächsten Wochen folgen weitere Vorträge: zdd-duesseldorf.de

Kommt gerne vorbei!

Super useful new feature! I've started to recommend plotnine to everybody who does data analysis in python and needs a plotting solution, so this is very welcome.

We still can’t predict much of anything in biology Biology is hard. Yes, even for AI.

Biology is much more complicated than most non-biologists can imagine. And AI is not going to change this anytime soon.
blog.genesmindsmachines.com/p/we-still-c...

Impressive milestone by @europarl.europa.eu to ban "veggie-burger" and other great dangers to humanity. 100 millions of confused meat-eaters can now finally navigate the menus again.

GitHub - matchms/matchms: Python library for processing (tandem) mass spectrometry data and for computing spectral similarities. Python library for processing (tandem) mass spectrometry data and for computing spectral similarities. - matchms/matchms

Special thanks to @julianpollmann.bsky.social and Niek de Jonge for code and code reviews!

GitHub: github.com/matchms/matc...

#opensource #RSE #researchsoftwareengineering

New #matchms release (0.31)🚀

With functionalities that were on our TODO list for a looooong time: Flash Entropy and BLINK scores! The new "FlashSimilarity" allows computing modified cosine, spectral entropy etc., about 100x faster (or more if you use Linux).

#Python #opensource #massspec

Ready for the 4th International Summer 🌞 School on Non-Target Metabolomics at DTU - Technical University of Denmark #Copenhagen organized by Martin Hansen & Scott Jarmusch with a team of local and international helpers and instructors 😎
Thanks Lone Gram for opening the school 🙌
#CompMetabolomics