Fresh off the press Nature Catalysis. In our latest review, we explore synergies at the intersection of catalysis and data science. Collaboration between the two domain is key for advancing innovations in this evolving field. Javier Perez-Ramirez NCCR Catalysis

📺LIAC News Alert!🌍 This just in, hot off the press!

- 'Augmented Memory' by Jeff Guo in JACS Au✨reshaping molecular design✨

- 'Molecular Hypergraph' by Junwu Chen in The Journal of Chemical Physics✨modeling complex structures✨

🔗Read more:
x.com/JeffGuo__/stat…
x.com/JunwuChen25/st…

Thrilled to present my first PhD publication titled Molecular Hypergraph Neural Networks (MHNN). Thanks to my supervisor
Philippe Schwaller (he/him), LIAC group LIAC at EPFL, NCCR Catalysis NCCR Catalysis and J. Chem. Phys. The Journal of Chemical Physics .

doi.org/10.1063/5.0193…
github.com/schwallergroup…

In June, I'll join Bergische Universität Wuppertal as an Assistant Professor of Digital Chemistry – I can't wait! My lab will focus on bridging data-driven and experimental approaches for synthesis and catalysis. Stay tuned for upcoming PhD positions! #chemtwitter #newpi
fsk-lab.github.io

When thinking about the chemical space, one wonders how close to random it is. There was no model to contrast with. Here we developed it link.springer.com/article/10.100… #chemicalspace #chemistry #graphs #hypergraphs

We have new open Ph.D. positions in our lab focussed on building materials design agents (using technologies such as foundation models).

Please share in your network, and reach out via the details in the post below.

#ChemTwitter #academicjobs #sciencejobs #PhDposition

Wake up BayBE new RAMBO is out! 💪
RAMBO is our project on Retrieval Augmented initialization for Bayesian optimization & the submission for the Chemistry & Materials #BOHackathon .
It leverages extensive available data to pick the best initial points for a new optimization task!

Thank you for this recognition ACS Measurement Science Au! It’s an honor to be featured alongside amazing researchers! We enjoyed sharing our work on aptamer nanopipettes that we implanted for the first time in brain tissue in this issue! 🧬🧠 Thank you Minteer Lab for curating!

What a pleasure having Marvin Alberts yesterday at our #MLSeminar EPFL Chemistry!

Very exciting talk on how Transformers are changing structural elucidation 🤩

As a bonus we were zoom-bombed by Theo Neukomm (now at The Gomes Group at Carnegie Mellon University) 👀

Starting my second afternoon as a research intern in the LIAC at EPFL finding out that there’s a MATE fountain on campus 🤩🧉 Find yourself a cool supervisor who goes on tea expiditions with you! Andrés M Bran

We’ll be hosting the 'AI & the Molecular World' track at #AMLDEPFL2024 .
Join us and other AI & ML experts to find out the latest in ML for biology and chemistry. The call for talks is open!
Bruno Correia Philippe Schwaller (he/him) Arne Schneuing Ilia Igashov Rebecca Neeser
2024.appliedmldays.org/media-34-tracks

Share your research in our track on ML applications for molecules happening on March 26!

How can large language models accelerate chemical synthesis?

Andrés M Bran provides an overview of the recent advancements in methods inspired by NLP for retrosynthesis, property prediction, autonomous chemistry agents, and more.

Read the latest blog: portal.valencelabs.com/blogs/post/tra…

Working in Chemistry and Drug Dev? don't miss our blog post on the uses of LLMs in these fields!

How the field developed: from 'simple' applications to fully harnessing the power of language 💪🚀
LIAC at EPFL Philippe Schwaller (he/him) NCCR Catalysis

More here x.com/drecmb/status/…

Excited to present Beam Enumeration at #ICLR2024 !

Check out the thread: Molecular substructures extracted from a generative model can be used for self-conditioned generation. The results are improved sample efficiency and providing explainability!

Thanks to my PI Philippe Schwaller (he/him)!

Interested in training chemistry prediction models but struggling with extracting data from the literature? We introduce TextReact which directly retrieves relevant texts to augment predictive chemistry. With TextReact, you can leverage the success of LLMs to advance AI in Chem.

so happy to have co-lead this work with Andrés M Bran & such an honor to receive the best paper award at #AI4Science this year! big thanks to all our collaborators Andrew White Philippe Schwaller (he/him) Oliver Schilter

The #NCCRCatalysis crew had a very successful week at #NeurIPS2023 ! 3 talks, 7 posters, 1 team dinner, and topped off with the Best Paper Award at #AI4Science ! Congratulations, Andrés M Bran Oliver Schilter Philippe Schwaller (he/him) & team!