Nicolaï Gouraud

Publications

Article dans une revue (3)

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation Côme Cattin,Thomas Plé,Olivier Adjoua,Nicolaï Gouraud,Louis Lagardèreet al. Journal of Physical Chemistry Letters, 2026, 17 (5), pp.1288-1295. ⟨10.1021/acs.jpclett.5c03720⟩ Article dans une revue hal-05304754v1
Velocity Jumps for Molecular Dynamics Nicolaï Gouraud,Louis Lagardère,Olivier Adjoua,Thomas Plé,Pierre Monmarchéet al. Journal of Chemical Theory and Computation, 2025, 21 (6), pp.2854-2866. ⟨10.1021/acs.jctc.5c00023⟩ Article dans une revue hal-04852362v1
Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery M. D’arcangelo,L.-P. Henry,L Henriet,D. Loco,Nicolaï Gouraudet al. Physical Review Research, 2024, 6 (4), pp.043020. ⟨10.1103/PhysRevResearch.6.043020⟩ Article dans une revue hal-04214318v1

Pré-publication, Document de travail (4)

Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces Nicolaï Gouraud,Côme Cattin,Thomas Plé,Olivier Adjoua,Louis Lagardèreet al. 2026 Pré-publication, Document de travail hal-05514212v1
The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery Narjes Ansari,César Feniou,Nicolaï Gouraud,Daniele Loco,Siwar Badreddineet al. 2026 Pré-publication, Document de travail hal-05558862v1
HMC and Langevin united in the unadjusted and convex case Nicolaï Gouraud,Pierre Le Bris,Adrien Majka,Pierre Monmarché 2022 Pré-publication, Document de travail hal-03762600v1
The velocity jump Langevin process and its splitting scheme: long time convergence and numerical accuracy Nicolaï Gouraud,Lucas Journel,Pierre Monmarché 2025 Pré-publication, Document de travail hal-05156769v1

Thèse (1)

Stochastic algorithms for high-dimensional sampling in molecular dynamics : mathematical analysis and scalable implementation Nicolaï Gouraud Mathematical Physics [math-ph]. Sorbonne Université, 2025. English. ⟨NNT : 2025SORUS166⟩ Thèse tel-05268606v1