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Côme Cattin

@comecattin.bsky.social
59 followers 78 following 3 posts

Theoretical Chemistry PhD. Student at Sorbonne Université

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Reposted by Côme Cattin
Jean-Philip Piquemal @jppiquem.bsky.social · 05/06/2026
That's a wrap! The 2026 Tinker Developer Meeting returned to Paris, hosted at @sorbonne-universite.fr . Following the tradition of our previous scientific gatherings, this year's meeting highlighted exciting advances in #moleculardynamics & #machinelearning. wiki.lct.jussieu.fr/workshop/ind...
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Reposted by Côme Cattin
Jean-Philip Piquemal @jppiquem.bsky.social · 06/06/2026
#compchem #compbio New group paper in JCTC: "Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Nonconservative Forces". No fine-tuning, easier to implement, high accuracy & maximum efficiency. @qubit-pharma.bsky.social pubs.acs.org/doi/10.1021/...
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Côme Cattin @comecattin.bsky.social · 07/06/2026
🚀 Second paper published! Introducing DMTS-NC, a non-conservative multi-time-step method for ML force fields. ✔️Up to 5.6× speed-up ✔️15–30% faster than DMTS ✔️Generalizable 📄 Link: pubs.acs.org/doi/10.1021/... #MolecularDynamics #MachineLearning @jppiquem.bsky.social @thomasple.bsky.social
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Côme Cattin @comecattin.bsky.social · 28/01/2026
🚀First paper published! We introduce DMTS, a multi-time-step method for ML force fields ✔️×4 speed-up ✔️Accuracy preserved ✔️Generalizable to any ML potential 📄Link: pubs.acs.org/doi/full/10.... The preprint: arxiv.org/abs/2510.06562 @jppiquem.bsky.social #MolecularDynamics #MachineLearning
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Reposted by Côme Cattin
Jean-Philip Piquemal @jppiquem.bsky.social · 21/01/2026
#compchem #machinelearning 1st of the year in J. Phys. Chem. Lett.: "Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation". pubs.acs.org/doi/full/10.... (see also the updated preprint: arxiv.org/abs/2510.06562)
pubs.acs.org
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
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, where the target accurate potential is coupled to a simpler but faster model obtained via a distillation process. The 3.5 Å cutoff distilled model is sufficient to capture the fast-varying forces, i.e., mainly bonded interactions, from the accurate potential, allowing its use in a reversible reference system propagator algorithm (RESPA)-like formalism. The approach conserves accuracy, preserving both static and dynamic properties, while enabling us to evaluate the costly model only every 3 to 6 fs depending on the system. Consequently, large simulation speedups over standard 1 fs integration are observed: nearly 4-fold in homogeneous systems and 3-fold in large solvated proteins through leveraging active learning for enhanced stability. Such a strategy is applicable to any neural network potential and reduces the performance gap with classical force fields.
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