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🚨#preprint🚨: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 #machinelearning FENNIX model. Funded by the ERC (project EMC2). Supercomputer time by GENCI. https://arxiv.org/abs/2301.08734
#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
#compchem #quantumcomputing Just out @ WIRES Comp Mol Sci and #OpenAccess : Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry. Great work by M. Haidar & nice collab. with M. J. Rančić, Y. Maday https://doi.org/10.1002/wcms.1664
Happy to see that Thomas Plé's beautiful artwork for the Quantum-HP nuclear quantum effects simulation platform made it to the JCTC (back) COVER !!! #compchem #HPC #supercomputing https://pubs.acs.org/doi/10.1021/acs.jctc.2c01233
#compchem
RT @jppiquem
Happy to see that @Thomas__Ple's beautiful artwork for the Quantum-HP nuclear quantum effects simulation platform made it to the JCTC (back) COVER @JCIM_JCTC !!!
https://pubs.acs.org/doi/10.1021/acs.jctc.2c01233#compchem
RT @juanjnogueira
📢Happy to share the last paper by Vito published in @PCCP on the formation of charge transfer states between photoswitches and ion channels.
https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05678j
#compchem Good read: AQME: Automated quantum mechanical environments for researchers and educators https://doi.org/10.1002/wcms.1663
#compchem Good read: Using Collocation to Solve the Schrödinger Equation https://doi.org/10.1021/acs.jctc.2c01232
#compchem Good read: Machine Learning Assisted Simulations of Electrochemical Interfaces: Recent Progress and Challenges https://doi.org/10.1021/acs.jpclett.2c03288
#HPC #supercomputing Good read: Benchmarking Fortran DO CONCURRENT on CPUs and GPUs Using BabelStream http://dx.doi.org/10.1109/PMBS56514.2022.00013
#HPC #supercomputing Fujitsu's A64FX successor will be an Arm-based datacenter chip https://www.theregister.com/2023/03/06/fujitsus_a64fx_successor_will_be/?utm_medium=share&utm_content=article&utm_source=twitter via @TheRegister
#compchem #quantumcomputing Good read: Grid-based methods for chemistry simulations on a quantum computer http://dx.doi.org/10.1126/sciadv.abo7484
RT @qubit_pharma
#compchem New #preprint: TREXIO: A File Format and Library for Quantum Chemistry. Great work by @EPosenitskiy ! https://arxiv.org/abs/2302.14793
RT @JoeMorrow3594
Just accepted in JCP! Excited to share our article: a tutorial-style guide for testing ML potentials, with ideas for chemistry-inspired validation and pitfalls to avoid with error evaluation
RT @ampendas
Finally out! It was worth the effort. A textbook for advanced undergrads and masters students within the @EM_TCCM initiative. http://bit.ly/3IsUGjZ #compchem
RT @science_dot
Some of you know that MPI does not have a standard ABI and this is annoying. We are working on this for MPI-5 (https://github.com/mpiwg-abi).
In order to understand MPI-5 ABI design, I wrote an ABI compatibility layer called Mukautuva (https://github.com/jeffhammond/mukautuva),
- 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
