Jean‐Philip Piquemal

Sorbonne Université — France

Physics and Astronomy · Physical Sciences

59h-index16.0kcitations345works3.82yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(92), Protein Structure and Dynamics(90), Advanced Chemical Physics Studies(80), Machine Learning in Materials Science(46), Crystallography and molecular interactions(35)

Publications344 total

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
The Journal of Physical Chemistry Letters·2026Open Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 3 citedOpen Access
Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer
ArXiv.org·2025Open Access
Quantum speedup for nonreversible Markov chains
Nature Communications·2025Open Access
An Optimal Framework for Constructing Lie-Algebra Generator Pools: Application to Variational Quantum Eigensolvers for Chemistry
ArXiv.org·2025Open Access
Polarizable Models for Selected Endocrine Disrupting Chemicals and Their Hosts
Journal of Computational Biophysics and Chemistry·2025
From Water Networks to Binding Affinities: Resolving Solvation Dynamics for Accurate Protein-Ligand Predictions
2025Open Access
Targeting RNA with small molecules using state-of-the-art methods provides highly predictive affinities of riboswitch inhibitors
Communications Biology·2025· 2 citedOpen Access
Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension
arXiv (Cornell University)·2025Open Access
Quantum Circuits for the Metropolis-Hastings Algorithm
ArXiv.org·2025Open Access
Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model
Frontiers in Bioinformatics·2025Open Access
The Q-AMOEBA (CF) Polarizable Potential
The Journal of Physical Chemistry Letters·2025· 1 citedOpen Access
Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer
Scientific Reports·2025· 2 citedOpen Access
VTX: real-time high-performance molecular structure and dynamics visualization software
Bioinformatics·2025· 3 citedOpen Access
A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025· 6 citedOpen Access
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
The Journal of Physical Chemistry Letters·2025· 4 citedOpen Access
AMOEBA Polarizable Molecular Dynamics Simulations of Guanine Quadruplexes: From the c-Kit Proto-Oncogene to HIV-1
Journal of Chemical Information and Modeling·2025
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
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Frequent Co-authors

Pengyu Ren(17), Louis Lagardère(12), Julia Contreras‐García(11), G. Andrés Cisneros(10), Filippo Lipparini(8), Jay W. Ponder(7), Nohad Gresh(7), Robin Chaudret(5), Roberto A. Boto(5), Yvon Maday(5), Michael J. Schnieders(4), Chengwen Liu(4), Thomas A. Darden(4), Benjamin Stamm(4), Benedetta Mennucci(4), Joshua A. Rackers(3), Zhi Wang(3), Zhifeng Jing(3), Nohad Gresh(3), Daniele Loco(3)