New paper published in Communications Chemistry: Fast, systematic and robust relative binding free energies for simple and complex transformations : dual-LAO N. Ansari, F. Aviat, J. Hénin, J.-P. Piquemal, L....
New preprint published on aXiv: The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery. N. Ansari, C. Feniou, N. Gouraud, D. Loco, S. Badreddine,...
New paper, published in the Journal of Physical Chemistry Letters: Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation C. Cattin, T. Plé, O. Adjoua,...
New Grand Challenges GENCI report dedicated to the Jean Zay 4 machine at IDRIS. Our work on the FeNNix-Bio1 machine learning foundation model can be found on pages 22-25. Check...
💫 We just released the weights of the FeNNixBio1 foundation machine learning model for drug design! 💫 Weights: https://github.com/FeNNol-tools/FeNNol-PMC FeNNol code: https://github.com/FeNNol-tools/FeNNol The models are distributed under the open source...
Check our latest preprint: Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer. D. Loco, K. Barkemeyer, A. R. R. Carvalho, J.-P. Piquemal, 2025, submitted [HAL][Arxiv] DOI: 10.48550/arXiv.2512.08390
Check our latest preprint: An Optimal Framework for Constructing Lie-Algebra Generator Pools: Application to Variational Quantum Eigensolvers for Chemistry. Y. Viswanathan, O. Adjoua, C. Féniou, S. Baddredine, J.-P. Piquemal, 2025, submitted ...
Congrats to César Feniou who succesfully defended his theoretical chemistry PhD on december 11th 2025: “Quantum algorithms for first-principles quantum chemistry” !!!!
Check our new paper published in Nature Communications: Quantum Speedup for Nonreversible Markov Chains. B. Claudon, J.-P. Piquemal, P. Monmarché, Nature Communications, 2025, 16, 10732 (Open Access) DOI: 10.1038/s41467-025-65761-5 Blog: Check our...
Check our latest preprint: Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation. C. Cattin, T. Plé, O. Adjoua, N. Gouraud, L. Lagardère, J.-P. Piquemal, 2025,...