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8

A Foundation Model for Accurate Atomistic Simulations in Drug Design

15 April 2025 by Thomas Plé and others at

Sorbonne Université

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals

14 April 2025 by Anouar Benali and others

Chemical Physics

A Foundation Model for Accurate Atomistic Simulations in Drug Design

11 April 2025 by Thomas Plé and others at

Sorbonne Université

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

The Q-AMOEBA (CF) Polarizable Potential

15 March 2025 by Nastasia Mauger and others

Chemical Physics

Velocity Jumps for Molecular Dynamics

15 March 2025 by Nicolaï Gouraud and others

Computational Physics, Chemical Physics

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

8 July 2024 by Sonata Kvedaravičiūtė and others at

Technical University of Denmark

Theoretical and Computational Chemistry

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

27 May 2024 by Gong Chen and others at

Sorbonne Université

Theoretical and Computational Chemistry, Theory

FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials

6 May 2024 by Thomas Plé and others

Chemical Physics, Machine Learning

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

22 December 2023 by Gong Chen and others at

Sorbonne Université

Theoretical and Computational Chemistry, Theory

Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects

13 September 2023 by Thomas Plé and others

Chemical Physics

Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials

6 December 2022 by Thomas Plé and others

Chemical Physics, Computational Physics

Improving Condensed Phase Water Dynamics with Explicit Nuclear Quantum Effects: the Polarizable Q-AMOEBA Force Field

10 September 2022 by Nastasia Mauger and others

Chemical Physics

Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects

29 July 2022 by Théo Jaffrelot Inizan and others at

Sorbonne Université

Chemical Physics

Nuclear Quantum Effects in liquid water at near classical computational cost using the adaptive Quantum Thermal Bath

4 February 2021 by Nastasia Mauger and others

Chemical Physics, Computational Physics

Topics

Chemical Physics Machine Learning Theoretical and Computational Chemistry Theory Computational Physics