92 citations · 276 across the 18 of their papers we have counts for
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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…
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…