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
RT @PRACE_RI
Ooops! Did you miss the nomination deadline for the PRACE Ada Lovelace Award for HPC? We've got your back! You can still submit by the extended deadline of 24 April 2023, 12:00 (noon) CEST
https://prace-ri.eu/nominations-open-for-prace-ada-lovelace-award-for-hpc-2023/
RT @JaffrelotT
Excited to announce the publication of our latest article on "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations Including Long-Range Effects" in @ChemicalScience ! Check out our #GitHubTutorial #DeepLearning. #AIinChemistry #compchem
#compchem 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.
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RT @jppiquem
#compchem #MachineLearning #HPC Out @ChemicalScience. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including lo…
https://twitter.com/jppiquem/status/1643163320503918592
#compchem
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RT @JPhysChem
Improved accuracy for the Deep Learning-aided many-body dispersion (DNN-MBD) correction to DFT. DNN-MBDQ goes beyond dipole including quadrupole polarizability (Q) terms via a generalized Random Phase Approximation (RPA) formalism. @PierPoier @jppiquem
https://go.acs.org/4na
https://twitter.com/JPhysChem/status/1642149829596905478
RT @JPhysChem
We're excited to share the beautiful artwork for a recent cover of JPC Letters 🎨 Part of our ACS DEIR Cover Art Initiative, this new design by Priya Karna celebrates #womeninSTEM and encourages girls to dream big. Find out more in the Editorial 👉 https://go.acs.org/4mB
RT @MarioBarbatti
Classification of doubly excited molecular electronic states.
@mrncasal, @jotoldo, Felix Plasser, and I propose a practical and method-independent way to characterize those elusive states.
#compchem in @ChemicalScience
https://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc06990c
RT @vl_deringer
How to validate ML potentials for #compchem and materials modelling? Very happy to see this work by @JoeMorrow3594 & @jla_gardner now published in final form @JChemPhys 🥳
📄 Read the #OpenAccess paper here: https://aip.scitation.org/doi/10.1063/5.0139611
🖥️ Python notebooks: https://github.com/MorrowChem/how-to-validate-potentials
RT @foeroyingur
Induction effects on the absorption maxima of photoreceptor proteins
#compchem https://twitter.com/JonR_Church/status/1638525221563973632
#compchem How to validate machine-learned interatomic potentials https://doi.org/10.1063/5.0139611
#compchem Good read: Accelerating Cryptic Pocket Discovery Using AlphaFold https://doi.org/10.1021/acs.jctc.2c01189
RT @intel
Today, we lost a visionary.
Gordon Moore, thank you for everything.
RT @qubit_pharma
Qubit Pharmaceuticals is a laureate of the very first class of the #FrenchTech Health20. The programme ambition is to support high-potential start-ups that meet a common objective of accelerating innovation & deploy their initiatives on a large scale. https://lafrenchtech.com/en/how-france-helps-startups/french-tech-health20/
#compchem Good read: A mapping approach to surface hopping https://doi.org/10.1063/5.0139734
#compchem Good read: Automatic differentiation for orbital-free density functional theory https://doi.org/10.1063/5.0138429
#compchem Good read: Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals https://doi.org/10.1021/acs.jctc.2c00995
#compchem Good read: Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework https://doi.org/10.1021/acs.jctc.2c01098
Join me today at the @nvidia #GTC23. I will present some our group join efforts with @qubit_pharma to develop the HYPERION QC simulator: "How Short-Term Hybrid #HPC-#quantumcomputing can Accelerate #drugdiscovery" [S51584], Mar 22 3:00 PM CET #compchem https://www.nvidia.com/gtc/session-catalog/?tab.catalogallsessionstab=16566177511100015Kus&search=piquemal#/session/1666624617519001WoIw
Something to keep in mind.
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RT @NobelPrize
Despite his teacher’s opinion that he couldn’t learn simple biology, John Gurdon went on to receive a #NobelPrize, thanks to his classic frog experiment, which showed that the DNA of mature frog cells has all the information needed to develop all cells in its body.
#WorldFrogDay
https://twitter.com/NobelPrize/status/1637787364385779715
RT @qubit_pharma
🧐 Wondering how #quantumcomputing can impact #drugdiscovery on the near term?
🤩 Look no further! Don't miss Jean-Philip Piquemal (@jppiquem)'s talk at @nvidia #GTC23 on wednesday march 22nd 3:00 - 3:25PM CET! #compchem
👉 click here to register : https://www.nvidia.com/gtc/session-catalog/?tab.catalogallsessionstab=16566177511100015Kus&search=piquemal#/session/1666624617519001WoIw
RT @zoecournia
The European Conference on Computational and Theoretical Chemistry, organized by @EuChemS will take place in Thessaloniki, Greece, 27-31 August 2023. Looking forward to receiving your abstracts! https://euchems-compchem.eu/abstracts/
Early bird registration 15 April. #compchem
- 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
