Out in Chemical Science. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects", introducing the Deep-HP multi--accelerated platform (part of Tinker-HP). Check the paper out () !!! doi.org/10.1039/D2SC04815A

Simulating more than 10 μs, we compute charged/uncharged ligands solvation free energies in 4 solvents, & absolute binding free energies of host–guest complexes from SAMPL challenges. ANI-2X/AMOEBA average errors are within chemical accuracy at force-field cost.
RT @jppiquem
Out @ChemicalScience. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including lo…

🚨🚨:Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Great work by @Thomas__Ple@twitter.com introducing the hybrid physically-driven FENNIX model. Funded by the ERC (project EMC2). Supercomputer time by GENCI. arxiv.org/abs/2301.08734

RT @HPC_Guru@twitter.com

In the latest round, @NVIDIA@twitter.com regains its leadership, lost last time to @Google@twitter.com, with the new Hopper , with up to 2.4X the performance of @intel@twitter.com Habana and 2.6X A100

by @karlfreund@twitter.com in @ForbesTech@twitter.com


🐦🔗: twitter.com/HPC_Guru/status/15

I did not introduce myself after setling up in . I am Professor of Chemistry at Sorbonne Université in Paris. Technically, I am a quantum chemist but I learned a while back ago that molecules do move over time...(incredible!). I am therefore interested in Multiscale Quantum Chemistry and Molecular Simulation. My group's research is performed in strong interdisciplinary interactions with Applied & .

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