the Piquemal Group

We updated the preprint with the version submitted to peer review. Additional speedup: up to 2.7-fold in large protein systems . #compchem Check it out: arxiv.org/abs/2510.06562

Happy to participate to the NAMD meeting @uchicagopress.bsky.social #compchem #compbio
www.ks.uiuc.edu/Research/namd/

#compchem #compbio New preprint: "𝐀𝐜𝐜𝐞𝐥𝐞𝐫𝐚𝐭𝐢𝐧𝐠 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐃𝐲𝐧𝐚𝐦𝐢𝐜𝐬 𝐒𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬 𝐰𝐢𝐭𝐡 𝐅𝐨𝐮𝐧𝐝𝐚𝐭𝐢𝐨𝐧 𝐍𝐞𝐮𝐫𝐚𝐥 𝐍𝐞𝐭𝐰𝐨𝐫𝐤 𝐌𝐨𝐝𝐞𝐥𝐬 𝐮𝐬𝐢𝐧𝐠 𝐌𝐮𝐥𝐭𝐢𝐩𝐥𝐞 𝐓𝐢𝐦𝐞-𝐒𝐭𝐞𝐩 𝐚𝐧𝐝 𝐃𝐢𝐬𝐭𝐢𝐥𝐥𝐚𝐭𝐢𝐨𝐧" in link with our #FeNNix-Bio1 foundation #machinelearning model.

👉 Check it out: arxiv.org/abs/2510.06562

The paper is #openaccess. You can also check the related blog @qubit-pharma.bsky.social :
blog.qubit-pharmaceuticals.com/blog/unlocki...

Top quantum algorithms papers — Summer 2025 edition | PennyLane Blog We've selected our favourite papers from the third quarter of 2025. Read our takeaways from the top quantum algorithms papers that we admire and that have been influential to our research.

Thank you @pennylaneai.bsky.social for selecting our work in your "𝐓𝐨𝐩 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐚𝐥𝐠𝐨𝐫𝐢𝐭𝐡𝐦𝐬 𝐩𝐚𝐩𝐞𝐫𝐬 — 𝐒𝐮𝐦𝐦𝐞𝐫 2025 𝐞𝐝𝐢𝐭𝐢𝐨𝐧".
pennylane.ai/blog/2025/09...

👉 Check the paper (link in comment)

#compchem #compbio Happy to be part of this new paper just published in @commsbio.nature.com : "Targeting RNA with Small Molecules using State-of-the-Art Methods Provides Highly Predictive Affinities of Riboswitch Inhibitors."
www.nature.com/articles/s42...
@qubit-pharma.bsky.social

On my way to the @acs.org Fall 2025 meeting for the "Exploring the Role of Quantum Computing in Advancing Drug Discovery" symposium. My talk: "Converging Quantum algorithms & machine learning for Drug Design application".
18/08/25, 9:40 AM (Ballroom C) #compchem #machinelearning #quantumcomputing

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic in...

A molecule-adaptive, non-uniform grid approach for first-quantized quantum chemistry enables efficient resolution of electron-nuclear cusps and eliminates Coulomb singularities, allowing accurate ground-state simulations on quantum hardware.
@jppiquem.bsky.social
arxiv.org/abs/2507.20583

C\'esar Feniou, Christopher Cherfan, Julien Zylberman, Baptiste Claudon, Jean-Philip Piquemal, Emmanuel Giner
Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension
https://arxiv.org/abs/2507.20583

Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic in...

New preprint: "Real-Space Chemistry on Quantum Computers: A Fault-Tolerant Algorithm with Adaptive Grids and Transcorrelated Extension".
arxiv.org/abs/2507.20583

#compchem #compchemsky #quantumcomputing

#compchem Our #quantumcomputing paper "Non-iterative disentangled unitary coupled-cluster based on lie-algebraic structure" published in Quantum Science and Technology @iopp-quantum.bsky.social just switched to #openaccess.
iopscience.iop.org/article/10.1...

#compchem Congrats to Nicolaï Gouraud who brilliantly defended his #applliedmathematics PhD thesis yesterday @sorbonne-universite.fr. @lct-umr7616.bsky.social @qubit-pharma.bsky.social

Methodological developments in electronic structure theory and chemical dynamics This Collection aims to highlight research that advances our understanding of electronic structure and chemical dynamics, as well as the application of ...

#compchem Our recent work "𝐒𝐡𝐨𝐫𝐭𝐜𝐮𝐭 𝐭𝐨 𝐜𝐡𝐞𝐦𝐢𝐜𝐚𝐥𝐥𝐲 𝐚𝐜𝐜𝐮𝐫𝐚𝐭𝐞 𝐪𝐮𝐚𝐧𝐭𝐮𝐦 𝐜𝐨𝐦𝐩𝐮𝐭𝐢𝐧𝐠 𝐯𝐢𝐚 𝐝𝐞𝐧𝐬𝐢𝐭𝐲-𝐛𝐚𝐬𝐞𝐝 𝐛𝐚𝐬𝐢𝐬-𝐬𝐞𝐭 𝐜𝐨𝐫𝐫𝐞𝐜𝐭𝐢𝐨𝐧 " has been selected in the following Nature collection ( #quantumcomputing for Quantum Chemistry section). www.nature.com/collections/...

Jean-Philip Piquemal reçoit le Honory Award France Quantum En ce début du mois de juin, Jean-Philip Piquemal a reçu le Honorary Award de la part de France Quantum.

#compchem Jean-Philip Piquemal (@jppiquem.bsky.social) received the 2025 France Quantum Honorary Award. #quantumcomputing sciences.sorbonne-universite.fr/actualites/j...

A Foundation Model for Accurate Atomistic Simulations in Drug Design Neural network potentials now offer robust alternatives to electronic structure and empirical force fields computations for the on-the-fly production of the potential energy surfaces required in atomi...

#compchem #chemsky Speaking today at #Watoc 2025 in Oslo: "A foundation model for accurate simulations in drug design". Session C1, 9h35. doi.org/10.26434/che...

On my way to the World Association of Theoretical and Computational Chemists (WATOC) meeting in Olso.

#WATOC #CompChemSky #ChemSky

www.watoc2025.no

Our #quantumcomputing work on the Metropolis-Hastings quantum speedup (see: arxiv.org/abs/2506.11576) highlighted on Quantum Zeitgeist. #compchemsky #compchem

#quantumcomputing New preprint: "Quantum Circuits for the Metropolis-Hastings Algorithm".
👉Check it out: arxiv.org/abs/2506.11576
Enabling the end-to-end quadratic speedup of Metropolis-Hastings simulations to hold.
Stellar work by B. CLaudon, P. Rodenas-Ruiz & nice collab with P. Monmarché.

Here is a short "Behind the Paper" blog on the Nature Physics Community about our recent #quantumcomputing paper published in Scientific Reports.

👉 Check it out: communities.springernature.com/posts/greedy...
#compchem #hpc

The Q-AMOEBA (CF) Polarizable Potential We present Q-AMOEBA (CF), an enhanced version of the Q-AMOEBA polarizable model that integrates a geometry-dependent charge flux (CF) term while designed for an explicit treatment of nuclear quantum e...

#compchem New paper in J. Phys. Chem. Lett.
: "The Q-AMOEBA (CF) Polarizable Potential".
Enhanced version of the Q-AMOEBA polarizable model integrating a geometry-dependent charge flux term while designed for an explicit treatment of nuclear quantum effects.
pubs.acs.org/doi/10.1021/...

Thanks to @torabifardlab.bsky.social @jppiquem.bsky.social Pengyu Ren, Jay Ponder, all participants, and everyone at @utdallas.bsky.social who have helped make TinkerDev25 a success!

Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer - Scientific Reports Scientific Reports - Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer

#compchem #quantumcomputing New paper: "Greedy gradient-free adaptive variational quantum algorithms on a noisy intermediate scale quantum computer"
Great work by Cesar Feniou and nice collaboration with Y. Maday.
@qubit-pharma.bsky.social

www.nature.com/articles/s41...

Honored to co-organize/co-host TinkerDev25 with @torabifardlab.bsky.social @jppiquem.bsky.social Pengyu Ren and Jay Ponder

Start of the 2025 Tinker Developers meeting at @utdallas.bsky.social !
#compchem #biosky #hpc #supercomputing

Intéressé par le modèle de fondation FeNNix-Bio1 dédié au drug design (preprint: doi.org/10.26434/che...)? J'en ferai une 1ère présentation publique lors de la 3ème édition de la Journée Deep Learning pour la Science (jdls-2025.sciencesconf.org). #deeplearning #machinelearning #compchem #drugdesign

#compchem New paper in Bioinformatics: "VTX: Real-time high-performance molecular structure and dynamics visualization software" (#OpenAccess).
Efforts led by @maximemaria.bsky.social and @matthieumontes.bsky.social

1/3 #compchem Preprint: "Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces & Path Integrals"
💫: arxiv.org/abs/2504.07948
An end-to-end multi-level exascale strategy to produce highly accurate quantum chemistry datasets (energies & forces): DFT/QMC/sCI.

#compchem #compchemsky #biosky #HPC #supercomputing