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 @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),
#HPC #supercomputing Intel Announces it is Ending Traditional HPC Platforms https://www.servethehome.com/intel-announces-it-is-ending-traditional-hpc-platforms/
#compchem Good read: EPISOL: A software package with expanded functions to perform 3D-RISM calculations for the solvation of chemical and biological molecules https://doi.org/10.1002/jcc.27088
#compchem Good read: Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties? https://doi.org/10.1021/acs.jctc.2c01212
#compchem Paper alert 🚨in JCTC : Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. Great work by
Thomas Plé introducing the Quantum-HP platform, part of Tinker-HP. https://doi.org/10.1021/acs.jctc.2c01233
- 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
