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Research scientist at Qubit Pharmaceuticals
Molecular dynamics | Applied Mathematics | Monte-Carlo methods
nicolai[@]qubit-pharmaceuticals.com
Sorbonne Université: LJLL/LCT, 4 place Jussieu, 75005, Paris, France | Office 33-34-108
Qubit Pharmaceuticals: 29 rue du Faubourg St Jacques, 75014, Paris, France
I am a research scientist in applied mathematics at Qubit Pharmaceuticals. In June 2025 I defended a thesis at Sorbonne Université, Paris, France, titled "Stochastic algorithms for high-dimensional sampling in molecular dynamics: mathematical analysis and scalable implementation" supervised by Professor Pierre Monmarché (Laboratoire Jacques-Louis Lions) and Jean-Philip Piquemal (Laboratoire de Chimie Théorique).
My research interests are: stochastic methods for molecular dynamics, Monte-Carlo algorithms, numerical probabilities, accelerated dynamics algorithms for sampling metastable transitions.
Preprints and publications
Preprints and publications
N. Gouraud, P. Le Bris, A. Majka, P. Monmarché, HMC and underdamped Langevin united in the unadjusted convex smooth case (2025).
Published, ArXiv.
M. D'Arcangelo, D. Loco, Fresnel team, N. Gouraud, S. Angebault, J. Sueiro, P. Monmarché, J. Forêt, L.P. Henry L. Henriet, J.P. Piquemal, Leveraging Analog Quantum Computing with Neutral atoms for Solvent Configuration Prediction in Drug Discovery. Physical Review Research (2024).
Published, ArXivN. Gouraud, L. Journel, P. Monmarché, The velocity jump Langevin process and its splitting scheme: long time convergence and numerical accuracy.
ArXiv (Preprint 2024)N. Gouraud, L. Lagardère, O. Adjoua, T. Plé, P. Monmarché, J.-P. Piquemal, Velocity Jumps for Molecular Dynamics (2025).
Published, ArXiv
CV
CV
Full CV.
Communications
Communications
Talks
Day of LJLL, November 2023, Sorbonne Université, Paris.
Doctoral Seminar of LPSM, Febuary 2024, Sorbonne Université, Paris.
Groupe de Travail des Thésards (GTT) of LJLL, Febuary 2024, Sorbonne Université, Paris.
Doctoral Seminar of LCT, Febuary 2024, Sorbonne Université, Paris.
Groupe de Travail "Processus de Markov", May 2024, Sorbonne Université, Paris.
Young Researchers Seminar, May 2025, Cermics, Ecole Nationale des Ponts et Chaussées.
PhD defense, June 2025, Laboratoire Jacques-Louis Lions, Sorbonne Université, Paris.
Posters
Summer school: "Sampling high-dimensional probability measures : applications in (non)equilibrium molecular dynamics and statistics". September 2023, CERMICS, Ecole des Ponts ParisTech
5th Tinker Developer Workshop. June 2023, Washington University, Saint-Louis, Missouri
Teaching
Teaching
I give tutorials for undergraduate students at Sorbonne Université, Paris VI.
Probabilités II, L3 (3rd year undergraduate): Spring 2024
Formules de Stokes et EDP, L3 (3rd year undergraduate): Spring 2023
Mathématiques pour les études scientifiques 1, L1 (1st year undergraduate): Fall 2022
Équations différentielles, L2 (2nd year undergraduate): Spring 2022
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