Jean-Philip Piquemal @piquemal@mastodon-pa.sorbonne-universite.fr

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

#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

#compchem #quantumcomputing Good read: Grid-based methods for chemistry simulations on a quantum computer http://dx.doi.org/10.1126/sciadv.abo7484

#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

#compchem (and more), Good read: 2021 JCP Emerging Investigator Special Collection. https://doi.org/10.1063/5.0143234

#compchem Good read: Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory. https://doi.org/10.1021/acs.jctc.2c00996

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🚨#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