Welcome to CHAOS! 🤯 Chemical additive optimization screaming 😱 using Bayesian optimization! Nо, not the Openai drama🍿but now that it's finally over (I hope) I can share our paper that just got published in Digital Discovery! 📜doi.org/10.1039/D3DD00… 💻github.com/schwallergroup…

🚀 The LIAC team is at #NeurIPS2023! Engage with our team's innovative work and check out our line-up for today! 👇

the LIAC at EPFL 🤝 the gomes group alliance commences with the arrival of Theo Neukomm! bringing a bit of EPFL to Carnegie Mellon University.

LIAC has a newcomer, oh I mean Neukomm(er) Theo! Theo Neukomm just defended his Master's thesis and is officially joining our lab in September as a PhD student! 🤩🤩 Thank you Theo for bringing your awesomeness to the lab alongside the free drinks 🧉🍻🥳

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 🍿👇

🚨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

🔥 AutoAdsorbate 🔥 has been the workhorse of high throughput computation in heterogeneous catalysis modeling and ML BASF for the previous few years. 🧵 Now it is available open source! #MatSci #CompChem Preprint: doi.org/10.26434/chemr… Code: github.com/basf/autoadsor…

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! 🎉🎂🥳🎁🍰

I'll be presenting at the #AI4Mat and #llmreasoning workshops, our work on reasoning in LLMs, with Theo Neukomm 🧵: x.com/drecmb/status/… 📎: arxiv.org/abs/2503.08537 🧑‍💻: github.com/schwallergroup…

arxiv.org/abs/2507.07456