92 citations · 883 across the 54 of their papers we have counts for
56 papers
Grow, Compress, and Perturb: A Hybrid Quantum-Classical Pathway to Scalable Quantum Chemistry on Quantum Computers
Hugo D. Nogueira, Siwar Badreddine, Olivier Adjoua +3
While Variational Quantum Eigensolver (VQE) variants are among the leading candidates for electronic structure calculations on quantum computers, gradient-based operator selection…
Fast Monte Carlo calculation of multiple scattering in resonant neutron capture
R. M. Djilkibaev
A fast Monte Carlo code has been developed to calculate multiple neutron scattering in a sample. Good agreement with an independent Monte Carlo calculation using SAMMY is obtained…
Probing Extended Recognition Sites in Zn-Metalloproteins via Quantum Chemistry and Polarizable Molecular Dynamics
Nohad Gresh, Jean-Philip Piquemal
Zn-metalloproteins play vital roles in numerous metabolic processes, making them high-value targets for structure-based drug design. To advance these efforts, it is useful to unrav…
The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery
Narjes Ansari, César Feniou, Nicolaï Gouraud +13
Integrating quantum mechanics into drug discovery marks a decisive shift from empirical trial-and-error toward quantitative precision. However, the prohibitive cost of ab initio mo…
High Performance Quantum Emulation for Chemistry Applications with Hyperion
Olivier Adjoua, Siwar Badreddine, César Feniou +4
The strategic demand for quantum hardware currently outpaces the availability of near-term devices, necessitating high-performance software emulators to validate novel protocols. W…
Logarithmic-depth quantum state preparation of polynomials
Baptiste Claudon, Alexis Lucas, Jean-Philip Piquemal +2
Quantum state preparation is a central primitive in many quantum algorithms, yet it is generally resource intensive, with efficient constructions known only for structured families…
Experimental Realization of the Markov Chain Monte Carlo Algorithm on a Quantum Computer
Baptiste Claudon, Sergi Ramos-Calderer, Jean-Philip Piquemal
Quantum algorithms present a quadratically improved complexity over classical ones for certain sampling tasks. For instance, the Quantum Amplitude Estimation (QAE) algorithm promis…
Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces
Nicolaï Gouraud, Côme Cattin, Thomas Plé +3
Following our previous work (J. Phys. Chem. Lett., 2026, 17, 5, 1288-1295), we propose the DMTS-NC approach, a distilled multi-time-step (DMTS) strategy using non-conservative (NC)…
Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer
Daniele Loco, Kisa Barkemeyer, Andre R. R. Carvalho +1
Demonstrating the practical utility of Noisy Intermediate-Scale Quantum (NISQ) hardware for recurrent tasks in Computer-Aided Drug Discovery is of paramount importance. We tackle t…
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations
Narjes Ansari, Félix Aviat, Jérôme Hénin +2
Relative Binding Free Energy (RBFE) calculations are a cornerstone of rational hit-to-lead and lead optimization in modern drug discovery. However, the high computational cost and…
An Optimized Construction of Lie Algebra Generator Pools for Variational Quantum Eigensolvers in Chemistry
Yaromir Viswanathan, Olivier Adjoua, César Feniou +2
Lie algebras are essential mathematical structures used in physics to describe sets of quantum operators. Identifying a minimal set of generators to construct these algebras is a c…
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
Côme Cattin, Thomas Plé, Olivier Adjoua +3
We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network wh…
Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension
César Feniou, Christopher Cherfan, Julien Zylberman +3
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators…
Quantum Circuits for the Metropolis-Hastings Algorithm
Baptiste Claudon, Pablo Rodenas-Ruiz, Jean-Philip Piquemal +1
Szegedy's quantization of a reversible Markov chain provides a quantum walk whose spectral gap is quadratically larger than that of the classical walk. Quantum computers are theref…
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
Anouar Benali, Thomas Plé, Olivier Adjoua +18
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learnin…
Interactive visualization of large molecular systems with VTX: example with a minimal whole-cell model
Maxime Maria, Valentin Guillaume, Simon Guionniere +10
VTX is an open-source molecular visualization software designed to overcome the scaling limitations of existing real-time molecular visualization software when handling massive mol…
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
Narjes Ansari, Zhifeng Francis Jing, Antoine Gagelin +5
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery w…
The Q-AMOEBA (CF) Polarizable Potential
Nastasia Mauger, Thomas Plé, Louis Lagardère +2
We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment…
VTX: Real-time high-performance molecular structure and dynamics visualization software
Maxime Maria, Simon Guionnière, Nicolas Dacquay +10
Summary: VTX is a molecular visualization software capable to handle most molecular structures and dynamics trajectories file formats. It features a real-time high-performance mole…
Quantum Speedup for Nonreversible Markov Chains
Baptiste Claudon, Jean-Philip Piquemal, Pierre Monmarché
Quantum algorithms can potentially solve a handful of problems more efficiently than their classical counterparts. In that context, it has been discussed that Markov chains problem…
Velocity Jumps for Molecular Dynamics
Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua +3
We introduce the Velocity Jumps approach, denoted as JUMP, a new class of Molecular dynamics integrators, replacing the Langevin dynamics by a hybrid model combining a classical La…
Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure
Mohammad Haidar, Olivier Adjoua, Siwar Baddredine +2
Due to their non-iterative nature, fixed Unitary Coupled-Cluster (UCC) ansätze are attractive for performing quantum chemistry Variational Quantum Eigensolver (VQE) computations as…
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
Thomas Plé, Olivier Adjoua, Louis Lagardère +1
Neural network interatomic potentials (NNPs) have recently proven to be powerful tools to accurately model complex molecular systems while bypassing the high numerical cost of ab-i…