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…

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

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 👇

Demis -- I think AlphaFold3 is really exciting. As Reviewer #3, I got great results from the server. I tried hard to get nature to urge you to release the code but was unsuccessful. I did not get it for re-review so I don't know if you responded. So why no code? Google DeepMind

We then brought on the extremely talented Andrés M Bran and Sam Cox – the co-first authors who developed many of the tools, evaluation ideas, and guardrails to ensure safety, and did the majority of the difficult work. 4/8

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!

🚀 Excited to share our latest work on how language models can revolutionize the identification of enzymatic binding sites in protein sequences! Check it out here: sciencedirect.com/science/articl…
🧬 #LLM #Proteins #Biocatalysis #Enzyme

This is the first paper from my lab at EPFL🙂 🎊. It conducts a detailed analysis of the representation dynamics of PPO to understand the reasons for poor performance that happens under certain conditions. We also conducted detailed analyses on ways to mitigate it.

The global LLM Hackathon for Applications in Materials & Chemistry takes place next week! ⏰ Our team members in LIAC at EPFL are hosting the Lausanne on-site event 🏔️🇨🇭

Details and sign-up here 👉🏻 lu.ma/k44q5jrg

Excited to announce that it is published in Nature Communications! 🎉
New points in the paper:
- A 4th example of a heterogeneous single-site catalyst
- A detailed description of the implementations
- Software prerelease is available on Zenodo
rdcu.be/dGoEY

I always ask people who the most creative young researchers are in AI for science today. In chemistry, one name has come up no fewer than 7 times: Ryan-Rhys Griffiths, who did chem design w/VAEs, benchmarks for math, and more.

Welcome Ryan-Rhys Griffiths, who joined FutureHouse today.

Say hi to Bender and see the demo! 🤖
github.com/bojana-rankovi…

Bender can go through the noise to bring you personalized articles to talk to, summarize the chatter in your channels and deliver a much needed /motivate boost when overwhelmed. All in Bender style, right on Slack! 🙌

Gotta say I love LauzHack! 🤩

Last year we took the second place with BoLLaMa, the first ever LLM agent with Bayesian optimization tools!

This year it's the third spot with Bender the Bot! A Slack bot that helps you stay on top! (of literature, new discussions and motivation)

Thrilled to announce our collaboration with Google Cloud - providing a large fleet of NVIDIA H100 GPUs to train the world's foremost all-atom protein interaction foundation models using our proprietary large scale structural data

businesswire.com/news/home/2024…

We still have a few places left in our CECAM workshop on LLMs for materials, molecules and beyond in beautiful Lausanne (July 9 - July 12).

cecam.org/workshop-detai…

Excited about LLMs in Science (Chemistry, Materials)? Join this virtual hackathon (May 8-10)!

There is an in-person hub at EPFL: lu.ma/k44q5jrg (sign up by May 1).
Other locations are Berlin, Toronto, Tokyo, ...

#AI4Science #LLMs4Science

I will be giving an online talk tomorrow at 17:00 CEST on geometric deep learning for chemical reactions as part of this great talk series: portal.valencelabs.com/events/post/eq… Valence Labs Feel free to join!🧪💻

🚀Excited to announce the speaker list for the LLM Hackathon for Applications in Materials and Chemistry.

This year, we will hear from experts from industry and academia including
🔶Elsa Olivetti (Olivetti Group @ MIT, Massachusetts Institute of Technology (MIT)),
🔷Marwin Segler (@marwinsegler, Microsoft), 🔶Michael…

📢 Attention students! 📢 We're a team of scientists, researchers, and software engineers dedicated to creating software and services to accelerate scientific progress.

We build tools used by thousands of researchers to publish datasets and models, create state-of-the-art AI…

Ready for the LLM Hackathon for Materials and Chemistry!?

At EPFL we'll be hosting the Lausanne on-site event!
From May 8th to 10th, join us for some pizza 🍕 and Mate 🧉, and don't forget to bring your awesome projects 🚀

LIAC at EPFL NCCR Catalysis EPFL_AI_Center