Nicolaï Gouraud
7
Documents
Publications
Publications
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Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and DistillationJournal of Physical Chemistry Letters, 2026, 17 (5), pp.1288-1295. ⟨10.1021/acs.jpclett.5c03720⟩ |
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Velocity Jumps for Molecular DynamicsJournal of Chemical Theory and Computation, 2025, 21 (6), pp.2854-2866. ⟨10.1021/acs.jctc.5c00023⟩ |
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Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug DiscoveryPhysical Review Research, 2024, 6 (4), pp.043020. ⟨10.1103/PhysRevResearch.6.043020⟩ |
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Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces2026 |
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HMC and Langevin united in the unadjusted and convex case2022 |
The velocity jump Langevin process and its splitting scheme: long time convergence and numerical accuracy2025 |
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Stochastic algorithms for high-dimensional sampling in molecular dynamics : mathematical analysis and scalable implementationMathematical Physics [math-ph]. Sorbonne Université, 2025. English. ⟨NNT : 2025SORUS166⟩ |
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