Jean-Philip Piquemal @piquemal@mastodon-pa.sorbonne-universite.fr
- https://twitter.com/jppiquem
Jean-Philip Piquemal
Director @LCT_UMR7616 & Professor of Chemistry - Sorbonne Université;
BME Adjunct Professor @UT Austin;
CSO @ http://qubit-pharmaceuticals.com;
EMC2 #ERCSyG project (https://erc-emc2.eu).
(My Views)
Research interests: Multiscale Quantum Chemistry & Molecular Simulation;
Development of the Tinker-HP (https://tinker-hp.org) molecular dynamics package.
#compchem #HPC #supercomputing #quantumcomputing #machinelearning
#chemiverse #chemistry
Joined Nov 2022
Pinned post
#compchem #MachineLearning #HPC Out in Chemical Science. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects", introducing the Deep-HP #NeuralNetworks multi-#GPU-accelerated platform (part of Tinker-HP). Check the paper out (#openaccess) !!! https://doi.org/10.1039/D2SC04815A
#compchem
---
RT @EPosenitskiy
Our TREXIO paper is out in JCP 🎉 Thanks to @scemama666 @trex_eu and all early adopters!
https://doi.org/10.1063/5.0148161
https://twitter.com/EPosenitskiy/status/1654469755615469568
Stellar work by Igor Chollet. Funding @ERC_Research (project EMC2). @LCT_UMR7616
#compchem 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 https://doi.org/10.1021/acs.jctc.3c00015
Impressive work by Igor Chollet. Funding @ERC_Research (project EMC2). Supercomputing time @Genci_fr. @LCT_UMR7616
#compchem 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 #exascale & generalized for distributed point multipoles & induced dipoles. https://doi.org/10.1021/acs.jctc.3c00015
RT @HPC_Guru
With BF16, @nvidia H100s are both faster and more cost effective than A100s for #LLM training
With FP8, H100s were 30% more cost-effective and 3x faster than A100s for a 7 billion parameter MosaicGPT model
#AI #GPU via @MosaicML @ProfMatsuoka https://twitter.com/MosaicML/status/1651684626207784960
#compchem Good read: Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems. https://doi.org/10.1021/acs.jctc.3c00038
#compchem Good read: Geometric Deep Learning for Molecular Crystal Structure Prediction https://doi.org/10.1021/acs.jctc.3c00031
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: https://loom.ly/mInr_lY
#compchem Good read: Automated Active Space Selection with Dipole Moments https://doi.org/10.1021/acs.jctc.2c01128
#compchem Good read: Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning https://doi.org/10.1021/acs.jctc.2c01216
RT @HPC_Guru
Despite advocating for an industry-wide halt to #AI training, Elon Musk has reportedly kicked off a major #AI project @Twitter
They purchased ~10,000 GPUs and recruited AI talent from DeepMind for the project that involves a #LLM
https://www.tomshardware.com/news/elon-musk-buys-tens-of-thousands-of-gpus-for-twitter-ai-project
via @tomshardware
#compchem #quantumcomputing 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" https://www.nature.com/articles/s41467-023-37587-6
#compchem Just published @JPhysChem A: Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations. Quantum Chemistry & #quantumcomputing: introducing UCCSDT!!! Great work by @HaidarM54481494. Another nice collab. with MJ Rančić & Y. Maday. https://doi.org/10.1021/acs.jpca.3c01753
#compchem #MachineLearning #HPC Out in Chemical Science. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects", introducing the Deep-HP #NeuralNetworks multi-#GPU-accelerated platform (part of Tinker-HP). Check the paper out (#openaccess) !!! https://doi.org/10.1039/D2SC04815A
#compchem Good read: CHARMM-GUI Membrane Builder: Past, Current, and Future Developments and Applications https://doi.org/10.1021/acs.jctc.2c01246
#compchem Good read: Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces https://doi.org/10.1021/acs.jctc.2c01038
RT @VTX_mol
VTX 0.4 is available for download https://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.
- https://twitter.com/jppiquem
Jean-Philip Piquemal
Director @LCT_UMR7616 & Professor of Chemistry - Sorbonne Université;
BME Adjunct Professor @UT Austin;
CSO @ http://qubit-pharmaceuticals.com;
EMC2 #ERCSyG project (https://erc-emc2.eu).
(My Views)
Research interests: Multiscale Quantum Chemistry & Molecular Simulation;
Development of the Tinker-HP (https://tinker-hp.org) molecular dynamics package.
#compchem #HPC #supercomputing #quantumcomputing #machinelearning
#chemiverse #chemistry
Joined Nov 2022
