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
#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.
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
- 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
