Théo A. Neukomm

ML researcher for chemistry & chess enjoyer

About me

Hi! I'm Théo, a machine‑learning researcher focusing on chemical applications. Currently 2nd 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

Preprint · PDF

Teaching Language Models Mechanistic Explainability Through Arrow-Pushing

T. A. Neukomm, Z. Jončev, P. Schwaller

Preprint · PDF

Projects

Here are some of my projects:

• Mortals – A set of handy tools for cheminformatics and visualization in the terminal