Master's thesis opportunity at @Empa & EPFL! Perform high-throughput CO2 electrocatalysis experiments & work with machine learning experts to develop predictive models.

Apply for Young Talents Fellowship: polybox.ethz.ch/index.php/s/3A… by 30/04/24. #MScThesis NCCR Catalysis

The website for the ML for Life and Material Science workshop at ICML 2024 is now up.

Call for papers is out now, please consider submitting!

ml4lms.bio

Highly topical Royal Society of Chemistry meeting in the unique Faraday Discussions format with short talks & lots of time for Q&A.

Speakers incl Kim Jelfs Alan Aspuru-Guzik A I Cooper group Reymond Group Cecilia Clementi.

Organisers incl Volker Deringer Fernanda Duarte Graeme Day Janine George Philippe Schwaller (he/him).

In the updated draft, we have extended the applicability of Augmented Memory beyond molecular docking to also quantum-mechanical properties.

Original thread: twitter.com/jeffguo__/stat…
Blog: twitter.com/valence_ai/sta…

The Jen Heemstra is coming to town!! So looking forward to Tuesday's talk hosted by LIBN at EPFL Angela Steinauer

📺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…

🧪 Rxn-INSIGHT, our work on chemical reaction analysis and reaction condition suggestion is now published in Journal of Cheminformatics!

Check out the code here: github.com/mrodobbe/Rxn-I…

Paper: doi.org/10.1186/s13321…

Kevin Van Geem Christian Stevens FWO

Our Molecular Hypergraph Neural Networks are out in The Journal of Chemical Physics - part of the 2024 JCP Emerging Investigators Special Collection!

Excellent work, Junwu (@JunwuChen25)! Super impressive first PhD publication 🎉 - more to come!
NCCR Catalysis #compchem 👇

Join us in November in the beautiful Lausanne 👇🏻

Fun adventure of our lab in small molecule design rdcu.be/dErPa pleasure to work with a bunch of cool people that made it possible Ilia Igashov Hannes Stärk Arne Schneuing Clemence Vignac Víctor Garcia Satorras Pascal Frossard Max Welling Michael Bronstein

Augmented memory is out in JACS Au!

Super proud of Jeff Guo, who is pushing the limits of sample-efficient de novo molecular design! Well done!

NCCR Catalysis LIAC at EPFL EPFL Chemistry #compchem

We're excited to announce that AminoX is the latest tech at the Wyss to be supported by Northpond Ventures through our alliance. AminoX is making it easier and cheaper to manufacture protein drugs with non-standard amino acids.
wyss.harvard.edu/news/wyss-inst…

Out in Digital Discovery : benchmarking reaction representations for reaction barriers pubs.rsc.org/en/content/art…. Thanks to initial work with semester student Malte Franke, finalised with the team Ksenia Briling yannick clemence corminboeuf, funding NCCR Catalysis NCCR-MARVEL EPFL

Transformers for molecular property prediction: Lessons learned from the past five years

Very comprehensive overview of design choices and how they led to different methods, eg MolBERT, ChemBERTA,..

arxiv.org/abs/2404.03969

Does anyone know a dataset for amine functionalized-MOFs? Or computational tools that can generate a dataset? All I've found so far are a handful of reviews and relevant publications. While I love reading all of these amazing studies, it would be great to know what's out there 🙏

I'm very excited about our first paper on benchmarking LLMs for chemistry!

📢 The Acceleration Consortium (AC)'s first microcourse for #selfdrivinglabs is live! The course is online, hands-on, asynchronous, and instructor-free. Register at 👉 learn.utoronto.ca/programs-cours…

ℹ️ Additional information about the full 'certificate' (5 courses) at ac-microcourses.readthedocs.io

Are large language models superhuman chemists?

We have been wondering about this, too and developed the first automated and comprehensive benchmark for evaluating large language models in chemistry and let LLMs compete with human chemists 👩🏼‍🔬

📝 arxiv.org/abs/2404.01475

Congrats to Javier Alfonso for having his first paper as part of the group published in Digital Discovery: Repurposing Quantum Chemical Descriptor Datasets for on-the-Fly Generation of Informative Reaction Representations -- Application to HAT Reactions pubs.rsc.org/en/content/art…

It has been such a blast to build this project with you! BOjana Ranković Andrés M Bran Anna Kelmanson Geemi Wellawatte Philippe Schwaller (he/him) Check out RAMBO-I (« the First ») to see how you can leverage your lab’s historical data to make informed decisions about jump-starting a new rxn optimisation campaign.💡🥊