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Our paper on computational design of chemically induced protein interactions is out in nature. Big thanks to all co-authors, especially Anthony Marchand, Stephen Buckley and Bruno Correia nature.com/articles/s4158…

Great collaboration with LIAC at EPFL ! Congratulations to the BoLudo team 👏 and looking forward to what comes next :) EPFL Chemistry EPFL NCCR Catalysis Philippe Schwaller (he/him) BOjana Ranković pubs.acs.org/doi/10.1021/ja…

🎉Our BoLudo paper is in J. Am. Chem. Soc.! Bayesian Optimization for nanocrystaL strUcture Design Optimization (jk, it's BOjana & LUDO😂) We show you can optimize ANYTHING when put on the right scale - even nanocrystals with surface energy! Also we discovered a new Cu shape! See how👇

You can find all our ✨crystal-clear✨ details in the paper: pubs.acs.org/doi/10.1021/ja… We thank NCCR Catalysis and our professors Raffaella Buonsanti & Philippe Schwaller (he/him) for bringing this team together! And thanks Andrés M Bran for coining our name CHE BOLUDO 🤌🤌

Collaborations with experimental groups are not always straightforward. But this NCCR Catalysis one with Raffaella Buonsanti is exciting and has already yielded excellent results! By introducing a surface energy scale in our Bayesian optimization loop, we discovered a previously

Interested in a funded Master’s thesis in sustainable chemistry & catalysis in our 🇨🇭 member labs? 🌱🧪🌍 The NCCR Catalysis Young Talents Fellowship is back! 📑 More info bit.ly/2025YoungTalen… ⏰ Apply by 30 April 2025 🙋🏻 For any questions or help ➡️ @mflagadec 🔁 = 🫶🏻

Whoever might be interested and happen to be in or around Lausanne on 13 March: You are warmly invited to my Inaugural Lecture (and reception afterwards!🥂🧑‍🍳): memento.epfl.ch/event/tracking… EPFL EPFL Chemistry Energy Center EPFL Center for Quantum Science & Engineering

LLMs are pretty bad at writing molecules, but quite good at analyzing mols and reactions! In our new work we use LLMs+search in chemical tasks, unlocking steerable synth. planning and mechanism prediction 🌟 1/ Theo Neukomm Daniel Armstrong Zlatko Jončev Philippe Schwaller (he/him) arxiv.org/abs/2503.08537

Check out the updated published version of our pre-print in Chemical Science! (1) *General-purpose* generative model + retrosynthesis model = design molecules with optimized properties with an *explicit* predicted synthesis pathway Paper: pubs.rsc.org/en/content/art… (1/2)

🚨 New Publication Alert! 🚨 Our article just got published in MLST🎉 We introduce ChemLit-QA, a large, expert-validated dataset designed to benchmark scientific LLMs in chemistry 🧪🤖 🧵👇 Philippe Schwaller (he/him) LIAC at EPFL

Exciting new preprint! 🧪🤖 Our work shows how LLMs can steer search processes in chemistry! Great collaboration with: Andrés M Bran Theo Neukomm Daniel Armstrong and Philippe Schwaller (he/him) in amazing LIAC at EPFL at EPFL Check the demo for steerable retrosynthesis 🍿👇

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

🚨New preprint! ✨My precious✨ GOLLuM: GP-Optimized LLMs for Bayesian Optimization — the first of its kind! LLMs as deep kernels in GPs jointly optimized via marginal likelihood → implicit metric learning, calibrated uncertainty & superior sampling 🚀 📄 arxiv.org/abs/2504.06265

🚀 Honored to host Bojana from LIAC at EPFL at GreenDynamics this week for our GD AI Seminar Series! She gave an inspiring talk on reframing Large Language Models as Bayesian optimizers for chemical discovery. 👏 Huge thanks to Bo #AI #LLM #BayesianOptimization #ChemistryAI

Quick maths 🧮: In a lab of 25 people from 15+ countries, what's the probability that two share the same birthday —🗓️ 25 April— and they're both at #ICLR2025 🇸🇬? Drop your estimate below, or just wish BOjana Ranković 🇷🇸 and Theo Neukomm 🇨🇭 a huge happy birthday! 🎉🎂🥳🎁🍰

Learn how to render multiple molecules from a single multi-frame .xyz file in Blender! 🧪 Hands-on session recording from the AIChemist School: bridging explainable AI and chemistry. LIAC at EPFL Watch here: youtube.com/watch?v=aqolcc… More info: github.com/schwallergroup…

🏔️GOLLuM is in the Swiss Alps 😱 but also at the #ICLR2025 World Models workshop! 👇 📍Peridot 201 & 206 🗓 Apr 28th, 12:00 🔗arxiv.org/abs/2504.06265 Fun fact: Tolkien’s mountains were Swiss-inspired. 🧙‍♂️✨

Generate property-optimized small molecules with 𝘴𝘵𝘦𝘦𝘳𝘢𝘣𝘭𝘦 𝘢𝘯𝘥 𝘨𝘳𝘢𝘯𝘶𝘭𝘢𝘳 synthesizability control - allowing complete user-flexibility to impose various reaction constraints! Pre-print: arxiv.org/abs/2505.08774 Code: github.com/schwallergroup… (1/4)

Burgenstock #bc_scs25 Editorial Board meeting Rebecca Buller AlbrechtResearch Olalla Vázquez KatayevLab The Hari Group R. Mulvey Prof Hevia 🇺🇦 Lacour Lab Waser Group L. De Luca Sascha Hoogendoorn Michal Juricek LIAC at EPFL F. Gallou and Gasser Group

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