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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

Stellar work by Igor Chollet. Funding @ERC_Research (project EMC2). @LCT_UMR7616

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Just out in JCTC : ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. ANKH remains scalable for any size of systems toward exascale & generalized for distributed point multipoles & induced dipoles doi.org/10.1021/acs.jctc.3c000

Impressive work by Igor Chollet. Funding @ERC_Research (project EMC2). Supercomputing time @Genci_fr. @LCT_UMR7616

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Just out in JCTC @JCIM_JCTC: ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. ANKH remains scalable for any size of systems toward & generalized for distributed point multipoles & induced dipoles. doi.org/10.1021/acs.jctc.3c000

RT @HPC_Guru
With BF16, @nvidia H100s are both faster and more cost effective than A100s for training

With FP8, H100s were 30% more cost-effective and 3x faster than A100s for a 7 billion parameter MosaicGPT model

via @MosaicML @ProfMatsuoka twitter.com/MosaicML/status/16

RT @qubit_pharma
Oh hello, look at us! Don't we look all fresh and clean? After an exciting and intense year, we've decided to treat ourselves to a new look and new website! Check it out: loom.ly/mInr_lY

Good read: Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning doi.org/10.1021/acs.jctc.2c012

RT @HPC_Guru
Despite advocating for an industry-wide halt to training, Elon Musk has reportedly kicked off a major project @Twitter

They purchased ~10,000 GPUs and recruited AI talent from DeepMind for the project that involves a

tomshardware.com/news/elon-mus

via @tomshardware

Good read although too pessimistic in my opinion. Not sure the conclusions will last long but we will see rapidly. "Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry" nature.com/articles/s41467-023

Just published @JPhysChem A: Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations. Quantum Chemistry & : introducing UCCSDT!!! Great work by @HaidarM54481494. Another nice collab. with MJ Rančić & Y. Maday. doi.org/10.1021/acs.jpca.3c017

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

Good read: CHARMM-GUI Membrane Builder: Past, Current, and Future Developments and Applications doi.org/10.1021/acs.jctc.2c012

Good read: Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces doi.org/10.1021/acs.jctc.2c010

RT @VTX_mol
VTX 0.4 is available for download vtx.drugdesign.fr/ @MatthieuMontes @M2d2Team @MaximeMARIA_ @LeCnam @sguionni
New features
SES representation
Orthographic camera.
RMSD and Structural Alignment
Categories for molecular components
Load a trajectory file on a loaded molecule.

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