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#compchem Our last paper is out Communications Chemistry (#OpenAccess ): "Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction" nature.com/articles/s4200… Using fast GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into

After three incredible years filled with challenges and unexpected turns, I had the pleasure of defending my thesis on the synthesis and reactivity of zinc(I) bimetallic complexes using a combined approach of theoretical and experimental chemistry. A huge thanks to everyone ❤️

A shortcut towards chemically accurate quantum computations via density-based basis-set correction, by Diata Traore & Jean-Philip Piquemal and co. nature.com/articles/s4200…

One goal of the paper is also to give some resources estimations in term of logical qubits requirements. The LiH molecule is a good example of the difficulty to converge the energy to reach a chemically meaningful result. More than 290 qubits would be required if one wants to

For those who want to know more about our recent Communications Chemistry paper: "Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction" A "Behind the paper" Nature blog is now online on the chemistry and physics communities. #compchem #Quantumcomputing

You can also find us here (see picture).

#HPC #supercomputing #compchem Happy to have been selected with Anouar Benali for the INCITE program on the Aurora supercomputer Argonne National Lab to run #exascale applications. Qubit Pharmaceuticals Laboratoire de Chimie Théorique Sorbonne Université alcf.anl.gov/news/incite-pr…

#compchem New paper published Chemistry: "High-resolution Molecular Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2)." …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/ch… Glucose metabolism plays a pivotal role in physiological processes and cancer growth. The final stage of

#compchem New group paper published in Communications Biology: "Dynamic pre-structuration of lipid nanodomain-segregating remorin proteins" nature.com/articles/s4200… Remorins are multifunctional proteins, regulating immunity, development and symbiosis in plants. When associating to the

You can also find us on 🦋. See you there! #compchem #HPC #supercomputing #machinelearning #quantumcomputing

Quantum Zeitgeist QuantumX is speaking about our recent Communications Chemistry paper: nature.com/articles/s4200…

#compchem New group preprint: "Velocity Jumps for Molecular Dynamics". arxiv.org/abs/2412.15073 We introduce the Velocity Jumps approach, denoted as JUMP, a new class of Molecular dynamics integrators, replacing the Langevin dynamics by a hybrid model combining a classical

JUMP, a new class of MD integrators, where the expensive computation of long-range pairwise interactions is replaced by a resampling of the velocities at random times offering further computational speedup, while avoiding some of the resonance issues of multitimesteping #compchem

🚨First group preprint of 2025 of a long awaited result🚨: "Quantum Speedup for Nonreversible Markov Chains" Check it out👉: arxiv.org/abs/2501.05868 In times when there is questioning about the utility of #quantumcomputing, this study demonstrates an up-to-exponential quantum

Researchers from Qubit Pharmaceuticals and Sorbonne University have developed quantum algorithms capable of achieving exponential speedups in analyzing nonreversible Markov chains.👏 thequantuminsider.com/2025/01/13/qua… #quantum #algorithms #quantumcomputing #drugdiscovery

Yesterday, Qubit Pharmaceuticals and my research group at Sorbonne Université & CNRS started their #exascale journey at Argonne National Lab using the Aurora machine. Stay tuned for the first results! #hpc #supercomputing

#compchem New preprint: Satellite Tobacco Mosaic Virus: Revealing Environmental Drivers of Capsid and Nucleocapsid Stability using High-Resolution Simulations. biorxiv.org/content/10.110… Large scale MD & metadynamics simulations of the complete STMV using the AMOEBA polarizable FF.

Nastasia Mauger Nastasia Mauger (former group PhD student) wins the 2024 PRACE Ada Lovelace Award for #HPC. Congrats Nastasia !!!!!!!!!! prace-ri.eu/prace-ada-love…

New preprint: "VTX: Real-time high-performance molecular structure and dynamics visualization software." Congrats to all co-authors, especially to the project leads: Maxime MARIA and Matthieu Montes #compchem #hpc