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

Yesterday, we released some information regarding our Hyperion-1 state-vector quantum emulator.
https://thequantuminsider.com/2023/12/06/qubit-pharmaceuticals-sorbonne-university-simulate-quantum-calculations-of-more-than-40-qubits-on-conventional-computers/
It is designed to scale across GPU-accelerated nodes towards the fast exploration of the 30++ (exact) qubits regime. We tested it on NVIDIA A100 GPU architecture on the Jean Zay GENCI/CNRS machine.
Big kudos to the amazing team: O. ADJOUA, C. Feniou, E. Posenitskiy, L. Lagardère.

#quantumcomputing #compchem #GPU #HPC #supercomputing

#compchem New #preprint: Incorporating Neural Networks into the AMOEBA Polarizable Force Field. Nice work by Yanxing Wang and Théo Jaffrelot Inizan.
Another great collaboration with the Pengyu Ren's group at UT Austin (Chengwen Liu)

https://doi.org/10.26434/chemrxiv-2023-kgfpg

#compchem New #quantumcomputing preprint:
Sparse quantum state preparation for strongly correlated systems.
https://arxiv.org/abs/2311.03347
We conducted QSP for complex molecular systems using various methods. Our simulations indicate that the recently developed Overlap-ADAPT-VQE algorithm offers the most advantageous performance for near-term applications. Computations up to 28 qubits were performed thanks to our in-house (multi)GPU-accelerated state-vector emulator on a single NVIDIA DGX-A100 !!!

#compchem Just published in JCTC : Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields. Congrats to Jorge Nochebuena & fun project with old friends: Shubin Liu and G. Andrés Cisneros https://dx.doi.org/10.1021/acs.jctc.3c00762

#compchem New paper published in the Journal of Chemical Physics
: Smooth Particle Mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm. Great work by Pier P. Poier. Funding ERC_Research (project EMC2); supercomputer time Genci_fr. Implemented in Tinker-HP. #HPC https://doi.org/10.1063/5.0166476

#compchem This work is part of a collection of articles you may be interested with. It features cutting-edge developments and future prospects across the
Royal Society of Chemistry portfolio.
https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=sc&themeid=329c68ec-1bcc-4f70-8a97-b987f7e250cd

🚨Just published in ChemicalScience🚨: "Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Amazing #compchem work by T. Plé introducing the hybrid physically-driven #machinelearning FENNIX model. Exhibiting accurate gas-phase energy predictions, it is reactive, transferable to the condensed phase and able to produce stable Molecular Dynamics simulations including nuclear quantum effects.
https://doi.org/10.1039/D3SC02581K

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

#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

#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

#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

#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

#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

#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

#compchem Good read: Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems. https://doi.org/10.1021/acs.jctc.3c00038

#compchem Good read: Geometric Deep Learning for Molecular Crystal Structure Prediction https://doi.org/10.1021/acs.jctc.3c00031

#compchem Good read: Automated Active Space Selection with Dipole Moments https://doi.org/10.1021/acs.jctc.2c01128

#compchem Good read: Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning https://doi.org/10.1021/acs.jctc.2c01216