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

Btw, if you're into LoTR, come meet GOLLuM tomorrow! 👀 One representation to rule them all 🙇‍♀️ I'll be giving a seminar hosted by Green Dynamics on: 📌 Reframing LLMs as Principled Bayesian Optimizers for Chemical Discovery 🧪 📅 April 10, 9:00 AM CET 🔗events.teams.microsoft.com/event/cafd5a51…

Thanks to the lovely people at Anara, you can now chat with GOLLuM — the paper, not the framework (yet ⌛️). Ask it about Bayesian optimization, GP kernels, LLM finetuning under uncertainty… Everyone asks what is BO. No one asks how is Bo 🥲 anara.com/papers/gollum-…

🔥 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…

Hello from Singapore 🇸🇬! Thrilled to be at #ICLR2025 presenting our work on fragment-based drug discovery 🧩. We go beyond virtual screening with a generative, structure-aware approach. 📃 openreview.net/forum?id=bZW1H… 🔗 github.com/rneeser/Latent… A thread 🧵👇

Thrilled to present our new work on Reinforcement Learning for 3D Crystal Diffusion Generation in #AI4Mat at #ICLR2025 ! We show that RL can optimize diffusion models for goal-directed crystal generation. Thanks to Philippe Schwaller (he/him) and LIAC at EPFL ! openreview.net/forum?id=Ovxfr…

How it feels to bash your own previous work in a new paper💀 Anywaaays, hello from #ICLR2025 in Singapore! 🇸🇬 I’m presenting GOLLuM: GP-optimised LLMs at the World Models Workshop on Monday. Let's discuss LLMs, finetuning, GPs, BO, life, pain, PhD👀 🔗 arxiv.org/abs/2504.06265

A mandatory 25th of April post 😌

Dark as I like my coffee ☕ jk, I don't drink coffee but love the dark mode! Never used it for papers tho, thanks for a new experience @Synthical_ai! 🖤 Check out the colors 😻 and let there be (no) light 🧙‍♂️ 🔗synthical.com/abs/2504.06265…

🏔️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. 🧙‍♂️✨

Heeey! We are launching four agents on FutureHouse Platform! Want to give it a try?

Letsgoooooo b-12 Zlatko Jončev Andrés M Bran Congrats!