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 strategy-aware 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