El rosa tiñó por completo uno de los lugares que jamás pensé ver bajo una aurora boreal: San Juan de Gaztelugatxe se puso sus mejores galas para regalarnos una de las estampas más espectaculares del año.

Angewändte or Jäcs?

Are you working in the field of machine learning potentials and looking for spatially resolved model uncertainties that actually correlate with the prediction error? Check out our new preprint doi.org/10.26434/chemr…

The ioChem-BD team will be delivering a seminar on #researchdatamanagment next Twesday hosted by the german #HPC -NRW consortium. Meet #MoisesAlvarez and Diego. See you on screen. ICIQ Centres CERCA BSC-CNS #opendata SOMM alliance

The field is really moving towards unconstrained models; #AlphaFold3

Seminar on Research data management and HPC: the platform ioChem-BD

Carles Bo, Moises Álvarez and Diego Garay

Tuesday, 14.05.2024 at 10:00 (CEST, Berlin)

hpc.dh.nrw/en/events/rdm-…

#CompChem

Check out the official release of our easy-to-use numerical grid package! This comprehensive Python library is unique in its breadth and flexibility.

doi.org/10.1063/5.0202…

During this year's LLM Hackathon for Applications in Materials and Chemistry (Ben Blaiszik, Kevin M Jablonka, KJ Schmidt), I was lucky to join the team of Magdalena (@maglederb) and Dieter Plessers. I am impressed by what we (mostly you two) put together!

Check out GlossaGen 👇

1/n) Include any chemical feature into an LLM for chemistry 🤯How? introducing our hackathon project 'geometric-geniuses' - get the best of both worlds! numerical feature vectors inside of LLMs
#LLMhack

“We shall return” – Is Chris Frantz teasing a Talking Heads reunion? nme.com/news/music/we-…

ML and #AI Twitter summary of this week 😎

ChemCrow is finally our in Nature Machine Intelligence! 🥳🔥

nature.com/articles/s4225…

It took us more than a year since the preprint, but we made it

With Sam Cox Andrew White crow/acc Carlo Baldassari Oliver Schilter Carlo Baldassari Andrew White crow/acc Philippe Schwaller (he/him).

EPFL NCCR Catalysis FutureHouse

Life doesn't get much better than this, when you wake up to an acceptance email from JACS and the next day is a national holiday. Excited to share the paper soon!

Tool-augmented LLMs 🤝 Chemistry 🚀

Congrats to Andrés M Bran, Sam Cox (with Andrew White crow/acc), and the whole team! I'm proud of everyone who contributed to this fruitful collaboration!

Artwork by our favorite scientific illustrator Ella Marushchenko - thank you!

This comes right at a perfect time to join the LLM Hackathon for Chemistry and Materials!
At EPFL we're hosting an in-person event 🔥, if you're inspired by the possibilities of systems like this, it's your chance to make even better!
You still can join lu.ma/k44q5jrg

Are you interested in learning how to convert images to chemical structures directly in your clipboard? Join my talk at the Cambridge Cheminformatics Meeting today at 16:00 UK time (cam-ac-uk.zoom.us/meeting/regist…), where I'll explain how the Clipboard-to-SMILES-Converter was build.

ChemCrow is out today in Nature Machine Intelligence! ChemCrow is an agent that uses chem tools and a cloud-based robotic lab for open-ended chem tasks. It’s been a journey to get to publication and I’d like to share some history about it. It started back in 2022. 1/8

Totally not me, but have you ever been on a flight, wearing your headphones and zoned out from reality, when the flight attendant walks by and proclaims 'You look like you belong on The Big Bang Theory!!' and then asks strangers in your row if they agree? Nobody? Odd... 🫠

I am happy to announce that I was awarded the Eric and Wendy Schmidt AI in Science postdoctoral fellowship, to continue my journey with Duarte Group at Oxford Chemistry!

The square root can be uniformly approximated to error ε by a rational function of degree O(log²(1/ε)).

This surprising, since a polynomial approximation (e.g. Taylor series) requires degree Ω(1/ε), so rational functions are exponentially better than polynomials.