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 @GroupQuintana@twitter.com
1/n Is Tanimoto the best we can do to relate similarity and property prediction? In collaboration with @difacquim@twitter.com and @EdgarLpezLpez10@twitter.com we introduced new tools to help address this question! Out in @ChemRxiv@twitter.com
https://doi.org/10.26434/chemrxiv-2023-ncl51#.Y9E3RR3m5B8.twitter
#compchem #drugdiscovery @UFChemistry@twitter.com
🐦🔗: https://twitter.com/GroupQuintana/status/1618251395760803840
#compchem Good read: Spectroscopy from Machine Learning by Accurately Representing the Atomic Polar Tensor https://doi.org/10.1021/acs.jctc.2c00788
#compchem Good read: Constructing Collective Variables Using Invariant Learned Representations https://doi.org/10.1021/acs.jctc.2c00729
3/ The Overlap-ADAPT-VQE can be used as a compression strategy for ADAPT but can also be initialized with accurate Selected-Configuration Interaction classical target wave-functions paving the way for chemically accurate simulations of larger systems. #compchem #quantumcomputing
2/ By avoiding building the ansatz in the energy landscape strewn with local minima, the Overlap-ADAPT-VQE produces ultra-compact ansätze suitable for high-accuracy initializations of a new ADAPT procedure resulting in massive savings in circuit depth #compchem #quantumcomputing
RT @jppiquem@twitter.com
#compchem #quantumcomputing New #preprint: Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze. Great work by @ChemCesar@twitter.com (@qubit_pharma@twitter.com) & M. Hassan; nice theochem/maths interdiscipl. collab. with Y. Maday https://doi.org/10.48550/arXiv.2301.10196
#compchem #quantumcomputing New #preprint: Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze. Great work by C. Feniou and M. Hassan; nice theochem/maths interdisciplinary collaboration with Y. Maday. https://doi.org/10.48550/arXiv.2301.10196
Pushing 2 important preprints...stay tuned...
#compchem #quantumcomputing New #preprint: Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations. Nice work by @HaidarM54481494@twitter.com
https://doi.org/10.48550/arXiv.2212.12462
RT @RommieAmaro@twitter.com
Looking for an up-to-date overview of Brownian dynamics simulation algorithms, methods, software & applications?
Check out our open access @WIREs_Reviews@twitter.com w/ @Rebecca_Wade_C@twitter.com, Lane Votapka & Abraham Muniz-Chicharro
https://doi.org/10.1002/wcms.1649
🐦🔗: https://twitter.com/RommieAmaro/status/1616130813413953536
RT @Matth_Chavent@twitter.com
The GGMM 2023 - Young Modellers Conference webpage is now open: https://ggmm2023.sciencesconf.org
Early bird registration and abstract submission deadline: 17/03/2023
🐦🔗: https://twitter.com/Matth_Chavent/status/1615381612006608899
RT @zlobin_as@twitter.com
There are lots of ways to trash your QM/MM with intra-backbone link atoms. And most software does not make it clear or prevent you from mistakes. Read to find out more! #phdlife #AcademicTwitter @JCIM_JCTC@twitter.com @ACSPublications@twitter.com https://pubs.acs.org/doi/abs/10.1021/acs.jcim.2c01071
🐦🔗: https://twitter.com/zlobin_as/status/1613834179287851010
#compchem Good read: ACES: Optimized Alchemically Enhanced Sampling https://doi.org/10.1021/acs.jctc.2c00697
#compchem Good read: ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set https://doi.org/10.1063/5.0133026
Nice package in my mail this morning. Thanks @HPC_Hyperion@twitter.com for highlightning our work. #HPC #supercomputing
RT @JPhysChem@twitter.com
.@MaugerNastasia@twitter.com and @jppiquem@twitter.com introduce the Q-AMOEBA polarizable force field. Q-AMOEBA improves the original AMOEBA condensed phase water dynamics thanks to the explicit inclusion of nuclear quantum effects at classical molecular dynamics cost.
https://go.acs.org/3uF
🐦🔗: https://twitter.com/JPhysChem/status/1613536292901363712
#compchem Finally out @PhysRevA@twitter.com: Calculating the ground-state energy of benzene under spatial deformations with noisy #quantumcomputing. This work with W. Sennane & M. Rančić aimed to estimate the feasibility of using the UCC ansatz on near-term devices. https://doi.org/10.1103/PhysRevA.107.012416
#compchem Good read.
RT @HuixRotllant@twitter.com
Check out our new manuscript in @jcp_papers@twitter.com: "An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators" https://doi.org/10.1063/5.0133646
🐦🔗: https://twitter.com/HuixRotllant/status/1612451396506292225
Happy to speak at the 2023 CNRS-UIUC LIA annual meeting in Hauteluce. @INC_CNRS@twitter.com @UofIllinois@twitter.com #compchem https://lia-uiuc.cnrs.fr/
#compchem Good read: Weighted ensemble: Recent mathematical developments https://doi.org/10.1063/5.0110873
- 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
