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
We have 2 open #compchem PhD positions on the #PHYMOL project. Check them out: http://phymol.eu
#compchem Just out in #jpclett
(#OpenAccess ) : Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate DFT. Introducing the DNN-MBDQ model including quadrupole corrections. Great work by
@PierPoier@twitter.com
https://doi.org/10.1021/acs.jpclett.2c03722
#compchem Good read: Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein Pocket https://doi.org/10.1021/acs.jctc.2c01194
#compchem #quantumcomputing Good read: Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry https://doi.org/10.1021/acs.jctc.2c00807
RT @JCIM_JCTC@twitter.com
The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry #compchem
https://pubs.acs.org/doi/10.1021/acs.jcim.2c00566
#vol62 #issue24 #JCIM #Perspectives
🐦🔗: https://twitter.com/JCIM_JCTC/status/1619077914510630919
#compchem Good read: Learning pair potentials using differentiable simulations https://doi.org/10.1063/5.0126475
#compchem Good read: Phase diagrams—Why they matter and how to predict them https://doi.org/10.1063/5.0131028
RT @TitouLoos@twitter.com
[2301.10539] Convergence of Møller-Plesset perturbation theory for excited reference states #compchem https://arxiv.org/abs/2301.10539
🐦🔗: https://twitter.com/TitouLoos/status/1618487843004841984
RT @CisnerosRes@twitter.com
Latest preprint from our group. Great work by Yazdan Maghsoud @YazdanMaghsoud@twitter.com, Vindi Jayasinghe, and Pratibha Kumari from Prof. Jin Liu's group @UNTHSC@twitter.com on Cas9 HNH reaction mechanism with matched and mismatched sgDNA
#compchem
https://chemrxiv.org/engage/chemrxiv/article-details/63c1fde6a5c35438b392bd67
🐦🔗: https://twitter.com/CisnerosRes/status/1615352922719780864
RT @_siida_@twitter.com
#compchem
AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents https://pubs.acs.org/doi/10.1021/acs.jctc.2c00926#.Y9BPKnNmdco.twitter
#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
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
#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
- 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
