We just released a preprint with my wonderful coworkers Andrés M Bran Daniel Armstrong Zlatko Jončev Philippe Schwaller (he/him) showcasing how LLMs can refine a search in the chemical space using natural language as their compass. Preprint can be found at arxiv.org/abs/2503.08537, more on that below: 1/🧵

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

🔥 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…

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)

b-12 (b12-labs.com) is building AI agents that help chemists design experiments and automatically run them on lab robots. They turn months of manual chemistry work into minutes of automated execution. Congrats on the launch Andrés M Bran & Zlatko Jončev! ycombinator.com/launches/O3V-b…

Synthetic Society tests your product with AI-powered user simulations. Their agents mimic real users to catch bugs, bad UX, and edge cases. Ship faster, kill manual testing, and build with confidence. ycombinator.com/launches/O7g-s… Congrats on the launch, Aaron Chew and kavan!