4 papers
Advancing RT Core-Accelerated Fixed-Radius Nearest Neighbor Search
Enzo Meneses, Hugo Bec, Cristóbal A. Navarro +5
In this work we introduce three ideas that can further improve particle FRNN physics simulations running on RT Cores; i) a real-time update/rebuild ratio optimizer for the bounding…
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…
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…
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…