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 🐦‍⬛ Carlo Baldassari Oliver Schilter Carlo Baldassari Andrew White 🐦‍⬛ Philippe Schwaller (he/him). EPFL NCCR Catalysis FutureHouse

Another great #Ellis workshop on ML for Molecular Discovery. Thanks to Günter Klambauer, Francesca Grisoni, and the whole organizing team! Proud of our team's contributions - 3 posters (Daniel Armstrong, Anna Kelmanson, Zlatko Jončev) and an excellent talk by Sarina Kopf! Very well done! #compchem

AdsMT is finally out in Nature Communications 🥳 It is designed for rapid prediction of global minimum adsorption energy (GMAE) from surface graphs and adsorbate descriptors. Thanks to Xu Huang , Philippe Schwaller (he/him) and NCCR Catalysis! Paper & code: nature.com/articles/s4146… LIAC at EPFL

Happy to present a poster of my work on starting material constrained synthesis planning, Tango*, in the AI4Materials workshop at #ICLR2025 in 🇸🇬 Thanks to collaborators Jeff Guo and Zlatko Jončev and my PI Philippe Schwaller (he/him)!

Out now! Philippe Schwaller (he/him), LIAC at EPFL, Loïc Roch, Víctor Sabanza Gil and colleagues provide guidelines and recommendations for when to use multi-fidelity Bayesian optimization over their single-fidelity counterparts nature.com/articles/s4358… 🔓rdcu.be/exyUh