New paper published in Communications Physics: An Optimized Construction of Lie Algebra Generator Pools for Variational Quantum Eigensolvers in Chemistry. Y. Viswanathan, O. Adjoua, C. Féniou, S. Baddredine, J.-P. Piquemal,...
New paper published in Physical Review Research: Practical protein-pocket hydration-site prediction for drug discovery on a quantum computer. D. Loco, K. Barkemeyer, A. R. R. Carvalho, J.-P. Piquemal, Physical Review...
New paper published in Digital Discovery: Real‑Space Chemistry on Quantum Computers: A Fault‑Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension. C. Feniou, C. Cherfan, J. Zylberman, B. Claudon, J.-P. Piquemal,...
New paper published in the Journal of Physics A: Mathematical and Theoretical: Quantum Circuits for the Metropolis-Hastings Algorithm. B. Claudon, P. Rodenas-Ruiz, J.-P. Piquemal, P. Monmarché, J. Phys. A: Math. Theor.,...
New paper published in the Journal of Chemical Theory and Computation: Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces. N. Gouraud, C. Cattin, T....
And that’s a wrap! The 2026 Tinker Developer Meeting returned to Paris, hosted at Sorbonne Université from June 1st to 3rd 2026. Following the tradition of our previous scientific gatherings,...
Congrats to Baptiste Claudon who brilliantly defended his PhD Thesis this week: “𝐐𝐮𝐚𝐧𝐭𝐮𝐦 𝐀𝐥𝐠𝐨𝐫𝐢𝐭𝐡𝐦𝐬 𝐚𝐧𝐝 𝐂𝐢𝐫𝐜𝐮𝐢𝐭𝐬 𝐟𝐨𝐫 𝐍𝐨𝐧𝐫𝐞𝐯𝐞𝐫𝐬𝐢𝐛𝐥𝐞 𝐌𝐚𝐫𝐤𝐨𝐯 𝐂𝐡𝐚𝐢𝐧 𝐌𝐢𝐱𝐢𝐧𝐠”. Another great journey between applied mathematics and theoretical chemistry...
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,...