54 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Laboratoire de Chimie ThéoriqueFR19 papers
- Sorbonne UniversitéFR19 papers
- Centre National de la Recherche ScientifiqueFR16 papers
- Institut Universitaire de FranceFR8 papers
- Laboratoire Jacques-Louis LionsFR6 papers
- Université Paris CitéFR6 papers
- Centre for Quantum Computation and Communication TechnologyAU5 papers
- Quark Pharmaceuticals (United States)US5 papers
- RMIT UniversityAU5 papers
- Université Paris 1 Panthéon-SorbonneFR5 papers
- Laboratoire Jean PerrinFR4 papers
- Australian Research CouncilAU3 papers
29 papers
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)…
QMCkl: A Kernel Library for Quantum Monte Carlo Applications
Emiel Slootman, Vijay Gopal Chilkuri, Aurelien Delval +16
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provid…
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…
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…
Nonlinear Domain Engineering for Quantum Technologies
Tim F. Weiss, Alberto Peruzzo
The continuously growing effort towards developing real-world quantum technological applications has come to demand an increasing amount of flexibility from its respective platform…
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…
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…
Artificial Intelligence for Quantum Computing
Yuri Alexeev, Marwa H. Farag, Taylor L. Patti +25
Artificial intelligence (AI) advancements over the past few years have had an unprecedented and revolutionary impact across everyday application areas. Its significance also extend…
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…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic…
Programmable quantum circuits in a large-scale photonic waveguide array
Yang Yang, Robert J. Chapman, Akram Youssry +4
Over the past decade, integrated quantum photonic technologies have shown great potential as a platform for studying quantum phenomena and realizing large-scale quantum information…
A fixed phase tunable directional coupler based on coupling tuning
Yang Yang, Tim Weiss, Hamed Arianfard +2
The field of photonic integrated circuits has witnessed significant progress in recent years, with a growing demand for devices that offer high-performance reconfigurability. Due t…
Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction
Diata Traore, Olivier Adjoua, César Feniou +8
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtai…
Polylogarithmic-depth controlled-NOT gates without ancilla qubits
Baptiste Claudon, Julien Zylberman, César Feniou +3
Controlled operations are fundamental building blocks of quantum algorithms. Decomposing -control-NOT gates () into arbitrary single-qubit and CNOT gates, is a crucial b…
Programmable high-dimensional Hamiltonian in a photonic waveguide array
Yang Yang, Robert J. Chapman, Ben Haylock +4
Waveguide lattices offer a compact and stable platform for a range of applications, including quantum walks, topological effects, condensed matter system simulation, and classical…
Sparse Quantum State Preparation for Strongly Correlated Systems
C. Feniou, O. Adjoua, B. Claudon +3
Quantum Computing allows, in principle, the encoding of the exponentially scaling many-electron wave function onto a linearly scaling qubit register, offering a promising solution…
Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
Mauro D'Arcangelo, Daniele Loco, Fresnel team +8
We introduce quantum algorithms able to sample equilibrium water solvent molecules configurations within proteins thanks to analog quantum computing. To do so, we combine a quantum…
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations
Louis Lagardère, Lise Maurin, Olivier Adjoua +4
We introduce an efficient and robust method to compute alchemical free energy differences, resulting from the application of multiple walker Adaptive Biasing Force (ABF) in conjunc…