Louis Lagardère
- Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
2022/07/28 by Théo Jaffrelot Inizan, Inizan, Théo Jaffrelot, Thomas Plé +13 · 3 citations
Biochemistry, Genetics and Molecular Biology · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Genetics, Bioinformatics, and Biomedical Research #Machine Learning in Bioinformatics #Protein Structure and Dynamics
- Water–glycan interactions drive the SARS-CoV-2 spike dynamics: insights into glycan-gate control and camouflage mechanisms
2024/01/01 by Marharyta Blazhynska, Louis Lagardère, Chengwen Liu +3 · 1 voice · 4 citations
Biochemistry, Genetics and Molecular Biology · Medicine · #Lipid Membrane Structure and Behavior #Protein Structure and Dynamics #SARS-CoV-2 and COVID-19 Research
- Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
2025/02/24 by Narjes Ansari, Zhifeng Jing, Zhifeng Francis Jing +7 · 1 voice · 4 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Computer Science · #Protein Structure and Dynamics #Machine Learning in Materials Science #Computational Drug Discovery Methods
- Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation
2024/05/28 by Louis Lagardère, Lise Maurin, Olivier Adjoua +4 · 1 voice · 4 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Machine Learning in Materials Science #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies
- Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
2024/06/14 by Gong Chen, Théo Jaffrelot Inizan, Thomas Plé +3 · 1 voice · 2 citations
Computer Science · Materials Science · #Advanced Graph Neural Networks #Graph Theory and Algorithms #Machine Learning in Materials Science
- Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
2025/04/10 by Anouar Benali, Thomas Plé, Benali, Anouar +39 · 1 voice · 3 citations
#physics.chem-ph
- Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
2025/10/08 by Côme Cattin, Thomas Plé, Cattin, Côme +10 · 2 voices · 2 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Chemistry · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences
- A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025/12/17 by Thomas Plé, Olivier Adjoua, Anouar Benali +4 · 1 voice · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- Velocity Jumps for Molecular Dynamics
2024/12/19 by Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua +4 · 1 voice · 2 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Hemoglobin structure and function #Protein Structure and Dynamics #Quantum chaos and dynamical systems