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
11 papers · 1 filter
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…