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
Happy to see this one out! Ever wonder what we can do with a Rydberg atom array Quantum Processing Unit? Check out our new preprint: "Leveraging Analog #QuantumComputing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery". A collective effort involving Qubit Pharmaceuticals, Pasqal and our group. #compchem https://arxiv.org/abs/2309.12129
#compchem Please RT.
2 PhD positions are available in my group in the context of the PhyMol EU project.
- DC5 in collaboration with Alexandre Tkatchenko (UL, Luxembourg);
- DC6 with Alston Misquitta (QMUL, UK).
=> All application details are on the website. https://phymol.eu/research.php
Our recent paper: "Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze" made it to the front page of Communications Physics (Nature porftolio). Check it out:
You can also read our associated ”Behind the Paper” contribution on the Nature Portfolio Physics Blog Community page :
https://physicscommunity.nature.com/posts/practical-quantum-chemistry-on-quantum-computers-via-overlap-guided-compact-ansatze
#compchem🔥Hot off the press🔥
Our #quantumcomputing paper introducing the Overlap-ADAPT-VQE method to grow wave-functions by maximizing their overlap with any intermediate target wave-function is now online in Communications Physics. Sorry for the barren plateaus!!!😃
Shout out to the amazing César Feniou & Muhammad Hassan. Great interdisciplinary collaboration with Yvon Maday.
https://rdcu.be/dh2QY
Huge work by César Feniou and great collaboration with Yvon Maday's group (LJLL@Sorbonne). Funded in part @ERC_Research (project EMC2). A big thank to Amazon Braket and to Qubit Pharmaceuticals for support.
#compchem Preprint:Lambda-ABF: Simplified, Accurate & Cost-effective Alchemical Free Energy Computations. New Colvars #opensource library for NAMD & Tinker-HP. Great efforts by L. Lagardère & L. Maurin and collaborations withs P. Monmarché & J. Hénin
https://arxiv.org/abs/2307.08006
4/4 · We also show a 1st implementation of a resource-efficient Overlap-ADAPT-like approach (arXiv:2301.10196). The hybrid approach is shown to provide high fidelities. 2 approaches for the quantum estimation of overlaps are provided: SWAP-Test & the Compute-Uncompute method.
3/4 · We show a successful simulation of a 25-spin Ising model through an adaptive hybrid quantum/HPC method exhibiting a quantum complexity independent of the number of qubits & extensible to other physical model Hamiltonians. The approach is shown to provide high fidelities;
2/4 we introduce a new class of “hardware-friendly” adaptive methods: the Greedy Gradient-free Adaptive-VQE (GGA-VQE) and provides the 1st implementation of an Adaptive-Variational Quantum Eigensolver (Adaptive-VQE) on a 25-qubit error mitigated quantum computer (IonQ Aria)
#QuantumComputing #compchem New #preprint: Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer. https://arxiv.org/abs/2306.17159
#compchem #HPC New #preprint: Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm. Great work by Pier Poier. Funding ERC_Research (project EMC2) Supercomputer time by GENCI.
https://arxiv.org/abs/2307.02278
Great seminar today from Prof Jack Dongarra highlighting the evolutions of #HPC #Supercomputing
#ERC_Research #ercemc2
#compchem
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RT @EPosenitskiy
Our TREXIO paper is out in JCP 🎉 Thanks to @scemama666 @trex_eu and all early adopters!
https://doi.org/10.1063/5.0148161
https://twitter.com/EPosenitskiy/status/1654469755615469568
Stellar work by Igor Chollet. Funding @ERC_Research (project EMC2). @LCT_UMR7616
#compchem Just out in JCTC : ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. ANKH remains scalable for any size of systems toward exascale & generalized for distributed point multipoles & induced dipoles https://doi.org/10.1021/acs.jctc.3c00015
Impressive work by Igor Chollet. Funding @ERC_Research (project EMC2). Supercomputing time @Genci_fr. @LCT_UMR7616
#compchem Just out in JCTC @JCIM_JCTC: ANKH: A Generalized O(N) Interpolated Ewald Strategy for Molecular Dynamics Simulations. ANKH remains scalable for any size of systems toward #exascale & generalized for distributed point multipoles & induced dipoles. https://doi.org/10.1021/acs.jctc.3c00015
RT @HPC_Guru
With BF16, @nvidia H100s are both faster and more cost effective than A100s for #LLM training
With FP8, H100s were 30% more cost-effective and 3x faster than A100s for a 7 billion parameter MosaicGPT model
#AI #GPU via @MosaicML @ProfMatsuoka https://twitter.com/MosaicML/status/1651684626207784960
- 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
