Florian Huber
@me-datapoint.bsky.social
Professor for data science at HSD, @zdd-hsd.bsky.social
| ML fan & critic | current research mostly #datascience, #machinelearning, #cheminformatics #dataviz #nlp | ✨ #openscience #openaccess #rse | living data point 🚲
| ML fan & critic | current research mostly #datascience, #machinelearning, #cheminformatics #dataviz #nlp | ✨ #openscience #openaccess #rse | living data point 🚲
Pinned
Florian Huber
@me-datapoint.bsky.social
· Jun 23
New preprint out!
1/4
@julianpollmann.bsky.social and I went down several rabbit holes to assess some commonly used molecular fingerprints.
Bottom line: For large datasets, make an effort to select suitable settings. "We used Tanimoto" is not good enough.
--> www.biorxiv.org/content/10.1...
1/4
@julianpollmann.bsky.social and I went down several rabbit holes to assess some commonly used molecular fingerprints.
Bottom line: For large datasets, make an effort to select suitable settings. "We used Tanimoto" is not good enough.
--> www.biorxiv.org/content/10.1...
Reposted by Florian Huber
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.
Announcing Plotnine 0.15.0: The Python package for Grammar of Graphics gets a massive upgrade!
A new feature is Native Plot Composition: combine multiple independent plots into one figure, no more layout managers for multi-panel #Python graphs!
Read the post: posit.co/blog/plotnin...
A new feature is Native Plot Composition: combine multiple independent plots into one figure, no more layout managers for multi-panel #Python graphs!
Read the post: posit.co/blog/plotnin...
October 20, 2025 at 4:37 PM
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.
Reposted by Florian Huber
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...
blog.genesmindsmachines.com/p/we-still-c...
We still can’t predict much of anything in biology
Biology is hard. Yes, even for AI.
blog.genesmindsmachines.com
October 7, 2025 at 4:11 PM
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...
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.
October 8, 2025 at 2:19 PM
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.
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
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
October 6, 2025 at 4:00 PM
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
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
Reposted by Florian Huber
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
Thanks Lone Gram for opening the school 🙌
#CompMetabolomics
August 18, 2025 at 7:33 AM
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
Thanks Lone Gram for opening the school 🙌
#CompMetabolomics
Reposted by Florian Huber
Today's #RDKit blog post is a heartfelt plea for clearer communication.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Please stop saying “The Tanimoto similarity is” – RDKit blog
A simple tip to explain what you actually did
greglandrum.github.io
July 17, 2025 at 11:22 AM
Today's #RDKit blog post is a heartfelt plea for clearer communication.
greglandrum.github.io/rdkit-blog/p...
greglandrum.github.io/rdkit-blog/p...
Reposted by Florian Huber
BREAKING NEWS: #AI coding may not be helping as much as you think
"But for now, the disconnnect between what coders thought they would get out of the tools efficiency-wise and what they actually did get out of them is cause for reevaluation." ~ @garymarcus.bsky.social
garymarcus.substack....
"But for now, the disconnnect between what coders thought they would get out of the tools efficiency-wise and what they actually did get out of them is cause for reevaluation." ~ @garymarcus.bsky.social
garymarcus.substack....
BREAKING NEWS: AI coding may not be helping as much as you think
Coding has been the strongest use case. But a new study from METR just dropped.
garymarcus.substack.com
July 10, 2025 at 11:13 PM
BREAKING NEWS: #AI coding may not be helping as much as you think
"But for now, the disconnnect between what coders thought they would get out of the tools efficiency-wise and what they actually did get out of them is cause for reevaluation." ~ @garymarcus.bsky.social
garymarcus.substack....
"But for now, the disconnnect between what coders thought they would get out of the tools efficiency-wise and what they actually did get out of them is cause for reevaluation." ~ @garymarcus.bsky.social
garymarcus.substack....
Reposted by Florian Huber
Paris cycling numbers double in one year thanks to massive investment and it’s not stopping.
A visionary urban policy lead by @annehidalgo.bsky.social 💫🫶🏻🙏🏻
momentummag.com/paris-cyclin...
A visionary urban policy lead by @annehidalgo.bsky.social 💫🫶🏻🙏🏻
momentummag.com/paris-cyclin...
Paris cycling numbers double in one year thanks to massive investment and it's not stopping
The report delves into the nuances of Parisian cycling culture, exploring the vibrant community of riders who navigate the city's streets
momentummag.com
July 12, 2025 at 8:26 AM
Paris cycling numbers double in one year thanks to massive investment and it’s not stopping.
A visionary urban policy lead by @annehidalgo.bsky.social 💫🫶🏻🙏🏻
momentummag.com/paris-cyclin...
A visionary urban policy lead by @annehidalgo.bsky.social 💫🫶🏻🙏🏻
momentummag.com/paris-cyclin...
Hier in @duesseldorf.bsky.social wird vorerst lieber noch jeder Parkplatz verteidigt...
(und leider nicht nur hier)
(und leider nicht nur hier)
Paris setzt auf grüne Dächer, weniger Parkplätze und Stadtwälder – und verzeichnet dort während Hitzewellen deutlich kühlere Temperaturen.
Stadtchefin Anne Hidalogo rettet Leben, weil sie die Klimakrise ernst nimmt.
Ist so.
www.derstandard.at/story/300000...
Stadtchefin Anne Hidalogo rettet Leben, weil sie die Klimakrise ernst nimmt.
Ist so.
www.derstandard.at/story/300000...
Paris kühlt sich während der Hitzewelle dank der Begrünung ab
Die Vegetalisierung von Paris durch Bürgermeisterin Anne Hidalgo vermag die Temperaturen deutlich zu senken, wie sich vor allem während der sommerlichen Hitze zeigt
www.derstandard.at
July 3, 2025 at 9:08 PM
Hier in @duesseldorf.bsky.social wird vorerst lieber noch jeder Parkplatz verteidigt...
(und leider nicht nur hier)
(und leider nicht nur hier)
Reposted by Florian Huber
I don’t think anyone is prepared for what they just did w/ ICE.
This is not a simple budget increase. It is an explosion - making ICE bigger than the FBI, US Bureau of Prisons, DEA,& others combined.
It is setting up to make what’s happening now look like child’s play. And people are disappearing.
This is not a simple budget increase. It is an explosion - making ICE bigger than the FBI, US Bureau of Prisons, DEA,& others combined.
It is setting up to make what’s happening now look like child’s play. And people are disappearing.
July 3, 2025 at 6:58 PM
I don’t think anyone is prepared for what they just did w/ ICE.
This is not a simple budget increase. It is an explosion - making ICE bigger than the FBI, US Bureau of Prisons, DEA,& others combined.
It is setting up to make what’s happening now look like child’s play. And people are disappearing.
This is not a simple budget increase. It is an explosion - making ICE bigger than the FBI, US Bureau of Prisons, DEA,& others combined.
It is setting up to make what’s happening now look like child’s play. And people are disappearing.
Reposted by Florian Huber
Hey Verwaltungs-Digitalisierer:innen! Am 17. Juli starten wir eine neue AG zur Verwaltungsdigitalisierung. Eure Expertise aus dem öffentlichen Dienst ist gefragt! Gemeinsam gestalten wir die Zukunft der öffentlichen, digitalen Verwaltung 💪
d-64.org/veranstaltun...
d-64.org/veranstaltun...
Verwaltung der Digitalisierung gestalten: Neue Arbeitsgruppe startet! | D64 – Zentrum für digitalen Fortschritt
Wir gründen am 17. Juli 2025 eine neue Arbeitsgruppe zur Verwaltungsdigitalisierung. Hier bringen wir digitale Kompetenz und politische Gestaltung zusammen.
d-64.org
July 1, 2025 at 11:38 AM
Hey Verwaltungs-Digitalisierer:innen! Am 17. Juli starten wir eine neue AG zur Verwaltungsdigitalisierung. Eure Expertise aus dem öffentlichen Dienst ist gefragt! Gemeinsam gestalten wir die Zukunft der öffentlichen, digitalen Verwaltung 💪
d-64.org/veranstaltun...
d-64.org/veranstaltun...
Reposted by Florian Huber
🔓Read in our MS Metabolomics themed collection, a #OpenAccess review from Kevin Mildau, Henry Ehlers, @jjjvanderhooft.bsky.social et al. at @w-u-r.bsky.social @tuwien.at covering effective data visualization strategies in untargeted metabolomics #natprod
Find it here🔽
Find it here🔽
Effective data visualization strategies in untargeted metabolomics
Covering: 2014 to 2023 for metabolomics, 2002 to 2023 for information visualization LC-MS/MS-based untargeted metabolomics is a rapidly developing research field spawning increasing numbers of…
pubs.rsc.org
June 26, 2025 at 11:39 AM
🔓Read in our MS Metabolomics themed collection, a #OpenAccess review from Kevin Mildau, Henry Ehlers, @jjjvanderhooft.bsky.social et al. at @w-u-r.bsky.social @tuwien.at covering effective data visualization strategies in untargeted metabolomics #natprod
Find it here🔽
Find it here🔽
@jorainer.bsky.social and @philouail.bsky.social gave a great overview of the ecosystem around #RforMassSpectrometry and #XCMS!
#MetSoc25
I am super glad they now also provide options to combine with #Python and #matchms (thanks🙏)
#MetSoc25
I am super glad they now also provide options to combine with #Python and #matchms (thanks🙏)
June 26, 2025 at 9:32 AM
@jorainer.bsky.social and @philouail.bsky.social gave a great overview of the ecosystem around #RforMassSpectrometry and #XCMS!
#MetSoc25
I am super glad they now also provide options to combine with #Python and #matchms (thanks🙏)
#MetSoc25
I am super glad they now also provide options to combine with #Python and #matchms (thanks🙏)
Reposted by Florian Huber
📢 Poster 1001 at #MetSoc2025: Marilyn De Graeve on our #SpectriPy #rstats package to integrate #python and #rstats packages for #MassSpec data analysis . TODAY
June 23, 2025 at 11:09 AM
📢 Poster 1001 at #MetSoc2025: Marilyn De Graeve on our #SpectriPy #rstats package to integrate #python and #rstats packages for #MassSpec data analysis . TODAY
Reposted by Florian Huber
Hi, in case your phone didn't pick up the QR code to the slides of my Hitch-Hikers Guide to Computational Metabolomics talk this morning at #Metabolomics2025, featuring #xcms, #massbank, not #metfrag but #CASMI and #MetFamily, please find them at doi.org/10.5281/zeno...
June 25, 2025 at 9:15 AM
Hi, in case your phone didn't pick up the QR code to the slides of my Hitch-Hikers Guide to Computational Metabolomics talk this morning at #Metabolomics2025, featuring #xcms, #massbank, not #metfrag but #CASMI and #MetFamily, please find them at doi.org/10.5281/zeno...
Great keynote by @sneumann.bsky.social at #MetSoc25, strongly advocating for #opensource , data-sharing, and making things interoperable.
Glad to also spot #matchms in this universe :)
Glad to also spot #matchms in this universe :)
June 25, 2025 at 7:35 AM
Great keynote by @sneumann.bsky.social at #MetSoc25, strongly advocating for #opensource , data-sharing, and making things interoperable.
Glad to also spot #matchms in this universe :)
Glad to also spot #matchms in this universe :)
Reposted by Florian Huber
Proud of Niek de Jonge who did a fantastic job in presenting his work on cross-ion mode spectral similarity scoring! 😎 👏
Work with Florian Huber @me-datapoint.bsky.social
#metabolomics #CompMetabolomics #MetSoc25 #MS2DeepScore
Work with Florian Huber @me-datapoint.bsky.social
#metabolomics #CompMetabolomics #MetSoc25 #MS2DeepScore
June 23, 2025 at 9:46 PM
Proud of Niek de Jonge who did a fantastic job in presenting his work on cross-ion mode spectral similarity scoring! 😎 👏
Work with Florian Huber @me-datapoint.bsky.social
#metabolomics #CompMetabolomics #MetSoc25 #MS2DeepScore
Work with Florian Huber @me-datapoint.bsky.social
#metabolomics #CompMetabolomics #MetSoc25 #MS2DeepScore
New preprint out!
1/4
@julianpollmann.bsky.social and I went down several rabbit holes to assess some commonly used molecular fingerprints.
Bottom line: For large datasets, make an effort to select suitable settings. "We used Tanimoto" is not good enough.
--> www.biorxiv.org/content/10.1...
1/4
@julianpollmann.bsky.social and I went down several rabbit holes to assess some commonly used molecular fingerprints.
Bottom line: For large datasets, make an effort to select suitable settings. "We used Tanimoto" is not good enough.
--> www.biorxiv.org/content/10.1...
June 23, 2025 at 9:22 AM
New preprint out!
1/4
@julianpollmann.bsky.social and I went down several rabbit holes to assess some commonly used molecular fingerprints.
Bottom line: For large datasets, make an effort to select suitable settings. "We used Tanimoto" is not good enough.
--> www.biorxiv.org/content/10.1...
1/4
@julianpollmann.bsky.social and I went down several rabbit holes to assess some commonly used molecular fingerprints.
Bottom line: For large datasets, make an effort to select suitable settings. "We used Tanimoto" is not good enough.
--> www.biorxiv.org/content/10.1...
Good start for me at #metabolomics2025 with a hands-on workshop on MS2LDA by Jonas Dietrich, Rosina Torres Ortega and @jjjvanderhooft.bsky.social.
June 23, 2025 at 8:11 AM
Good start for me at #metabolomics2025 with a hands-on workshop on MS2LDA by Jonas Dietrich, Rosina Torres Ortega and @jjjvanderhooft.bsky.social.
Went by train to #Prague for #metabolomics2025.
These are the kind of moments that remind me how great the European project is. No border controls, no visas. Just a train following a river to the neighboring country.
These are the kind of moments that remind me how great the European project is. No border controls, no visas. Just a train following a river to the neighboring country.
June 22, 2025 at 2:02 PM
Went by train to #Prague for #metabolomics2025.
These are the kind of moments that remind me how great the European project is. No border controls, no visas. Just a train following a river to the neighboring country.
These are the kind of moments that remind me how great the European project is. No border controls, no visas. Just a train following a river to the neighboring country.
Reposted by Florian Huber
Orwell’s 1984, but with LLMs
June 22, 2025 at 2:08 AM
Orwell’s 1984, but with LLMs
Da kann der Bürgermeister @duesseldorf.bsky.social noch so oft die "Fahrradhauptstadt" (🥹🤭😭) herbeibeschwören... es braucht dann doch ein bisschen mehr als ein paar Kleckse Farbe.
#Düsseldorf weiterhin konstant bei 4- im #ADFC Klimatest. Läuft. @adfcnrw.bsky.social @adfc-duesseldorf.de
#Düsseldorf weiterhin konstant bei 4- im #ADFC Klimatest. Läuft. @adfcnrw.bsky.social @adfc-duesseldorf.de
June 17, 2025 at 7:35 PM
Da kann der Bürgermeister @duesseldorf.bsky.social noch so oft die "Fahrradhauptstadt" (🥹🤭😭) herbeibeschwören... es braucht dann doch ein bisschen mehr als ein paar Kleckse Farbe.
#Düsseldorf weiterhin konstant bei 4- im #ADFC Klimatest. Läuft. @adfcnrw.bsky.social @adfc-duesseldorf.de
#Düsseldorf weiterhin konstant bei 4- im #ADFC Klimatest. Läuft. @adfcnrw.bsky.social @adfc-duesseldorf.de
Reposted by Florian Huber
At #ASMS2025, we presented a next-gen workflow pairing the #timsMetabo MoRE (Mobility Range Enhancement) with #mzmine and #DreaMS
Compared to conventional LC-MS2, the data delivered:
- 84% more detected features
- 5.7× more MS² spectra
- 3× more spectral matches
Read the full poster to learn MoRE
Compared to conventional LC-MS2, the data delivered:
- 84% more detected features
- 5.7× more MS² spectra
- 3× more spectral matches
Read the full poster to learn MoRE
June 9, 2025 at 8:11 PM
At #ASMS2025, we presented a next-gen workflow pairing the #timsMetabo MoRE (Mobility Range Enhancement) with #mzmine and #DreaMS
Compared to conventional LC-MS2, the data delivered:
- 84% more detected features
- 5.7× more MS² spectra
- 3× more spectral matches
Read the full poster to learn MoRE
Compared to conventional LC-MS2, the data delivered:
- 84% more detected features
- 5.7× more MS² spectra
- 3× more spectral matches
Read the full poster to learn MoRE
When you prepare lesson material while being hungry...
(added some text edits and more sketches/figures to the NLP chapters of the "Hands-on Introduction to #DataScience with #Python" textbook)
florian-huber.github.io/data_science...
#OpenScience #Teaching #CCBY
(added some text edits and more sketches/figures to the NLP chapters of the "Hands-on Introduction to #DataScience with #Python" textbook)
florian-huber.github.io/data_science...
#OpenScience #Teaching #CCBY
June 6, 2025 at 11:38 AM
When you prepare lesson material while being hungry...
(added some text edits and more sketches/figures to the NLP chapters of the "Hands-on Introduction to #DataScience with #Python" textbook)
florian-huber.github.io/data_science...
#OpenScience #Teaching #CCBY
(added some text edits and more sketches/figures to the NLP chapters of the "Hands-on Introduction to #DataScience with #Python" textbook)
florian-huber.github.io/data_science...
#OpenScience #Teaching #CCBY
Reposted by Florian Huber
Look at the gender breakdown of who speaks in popular films!
May 26, 2025 at 2:50 PM
Look at the gender breakdown of who speaks in popular films!