About me
Hi! I’m Théo, a machine‑learning researcher focusing on chemical applications. Currently 1st year PhD in the Laboratory of Artificial Chemical Intelligence (LIAC) at EPFL in Switzerland 🇨🇭
On the ML side, my principal interests include Reinforcement Learning, (Large) Language Models, and explainability.
On the chemistry side, I am very interested by the organic field, and how to better understand and greenify it.
Moreover, I am very motivated by the open-source effort in particular what has to do with cheminfo!
Published articles
• Rethinking chemical research in the age of large language models, R. MacKnight, D. A. Boiko, J. E. Regio, L. C. Gallegos, T. A. Neukomm, G. Gomes (article, read-only)
Preprinted articles
• Chemical reasoning in LLMs unlocks steerable synthesis planning and reaction mechanism elucidation, A. M. Bran, T. A. Neukomm, D. Armstrong, Z. Jončev, P. Schwaller (article)
Projects
Here are some of my projects:
• Mortals – A set of handy tools for cheminformatics and visualization in the terminal