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• Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
  2023 · 40 citations
• Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory
  2022 · 24 citations
• FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials
  2024 · 14 citations
• Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
  2025 · 8 citations
• Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
  2025 · 6 citations
• Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
  2022 · 4 citations
• Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
  2025 · 3 citations
• Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces
  2026
• The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery