Thomas Pigeon

Research engineer at IFP Energies Nouvelles

About Me

I am a research engineer at IFP Energies nouvelles since december 2023. I did a PhD in theoretical chemistry (2023) under the supervision of Manuel Corral-Valero and Pascal Raybaud at IFPEN and Gabriel Stoltz and Tony Lelièvre at INRIA.

My thesis work mixes a rare events sampling method (Adaptive Multi-level Splitting, AMS) and machine learning to identify reaction coordinates. The rare events at stake are molecular dynamics transition between identified meta-stable states (reactant/products). The target is to use machine learning method to define a one dimensional reaction coordinate which will serve to sample reactive trajectories and compute their occurrence probability. The transition mechanism can then be studied by analyzing these trajectories and from their occurrence probability, the reaction rate constant can be computed.

Relevant topics include:

  • Rare event sampling
  • Machine learned collective variables and reaction coordinates
  • Ab-initio molecular dynamics
  • Machine Learning force fields
  • Heterogeneous catalysis

Here is my resume (pdf).

Talks and Conferences


  • T. Lelièvre, T. Pigeon, G. Stoltz, W. Zhang, Analyzing multimodal probability measures with autoencoders, J. Phys. Chem. B, (2024), XXX, (doi:
  • T. Pigeon, G. Stoltz, M. Corral-Valero, A. Anciaux-Sedrakian, M. Moreaud, T. Lelièvre, P. Raybaud, Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and Ab Initio Molecular Dynamics, J. Chem. Theory Comput. (2023) (doi:
  • A.T.F. Batista, T. Pigeon, J. Meyet, D. Wisser, M. Rivallan, D. Gajan, L. Catita, F. Diehl, A-S. Gay, C. Chizallet, A. Lesage, P. Raybaud, Structure, location, and spatial proximities of hydroxyls on γ-alumina crystallites by high-resolution solid-State NMR and DFT modeling: why edges hold the key, ACS Catal. (2023), 6536–6548 (doi:
  • T. Pigeon, C. Chizallet, P. Raybaud. Revisiting γ-Alumina Surface Models through the Topotactic Transformation of Boehmite Surfaces. Journal of Catalysis, (2022), 405, (doi:
  • F. Guégan, T. Pigeon, F. De Proft, V. Tognetti, L. Joubert, H. Chermette,P.W. Ayers, D. Luneau, C. Morell, Understanding Chemical Selectivity through Well Selected Excited States, Journal of Physical Chemistry A, (2020), 124 (doi:10.1021/acs.jpca.9b09978)
  • A.T.F. Batista, D. Wisser, T. Pigeon, D. Gajan, F. Diehl, M. Rivallan, L. Catita, A.S. Gay, A. Lesage, C. Chizallet, P. Raybaud, Beyond γ-Al2O3 crystallite surfaces: The hidden features of edges revealed by solid-state 1H NMR and DFT calculations, Journal of Catalysis, (2019), 378, (doi: