Thomas Plé

Sorbonne Université — France

Materials Science · Physical Sciences

11h-index287citations34works2.62yr avg
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Research Topics

Machine Learning in Materials Science(14), Quantum, superfluid, helium dynamics(11), Protein Structure and Dynamics(10), Spectroscopy and Quantum Chemical Studies(9), Computational Drug Discovery Methods(5)

Publications35 total

Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces
ArXiv.org·2026Open Access
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces
arXiv (Cornell University)·2026Open Access
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
The Journal of Physical Chemistry Letters·2026
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
The Journal of Physical Chemistry Letters·2026Open Access
FeNNix-Bio1 : un modèle de fondation pour les simulations atomistiques précises en Drug Design
SPIRE - Sciences Po Institutional REpository·2025Open Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 3 citedOpen Access
Probing the partition function for temperature-dependent potentials with nested sampling
The Journal of Chemical Physics·2025Open Access
The Q-AMOEBA (CF) Polarizable Potential
The Journal of Physical Chemistry Letters·2025· 1 citedOpen Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 6 citedOpen Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 2 citedOpen Access
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
ArXiv.org·2025Open Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 4 citedOpen Access
Velocity Jumps for Molecular Dynamics
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Velocity Jumps for Molecular Dynamics
arXiv (Cornell University)·2024Open Access
Orientational Disorder Drives Site Disorder in Plastic Ammonia Hemihydrate
Physical Review Letters·2024· 4 citedOpen Access
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
The Journal of Chemical Physics·2024· 13 citedOpen Access
A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework
2024· 2 citedOpen Access
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
Journal of Chemical Theory and Computation·2024· 12 cited
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
2024· 1 citedOpen Access
FeNNol paper training examples
arXiv (Cornell University)·2024Open Access
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Frequent Co-authors

Louis Lagardère(23), Jean‐Philip Piquemal(23), Simon Huppert(12), Olivier Adjoua(8), Philippe Depondt(6), Fabio Finocchi(6), Nastasia Mauger(6), Olivier Adjoua(6), Evgeny Posenitskiy(6), Corentin Villot(6), Nicolaï Gouraud(6), Sara Bonella(5), Théo Jaffrelot Inizan(5), Anouar Benali(5), Louis Lagardère(4), Côme Cattin(4), Gong Chen(3), Yvon Maday(3), Pengyu Ren(2), Olexandr Isayev(2)