the Piquemal Group

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

#compchem #compchemsky #biosky #HPC #supercomputing

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 New preprint: "A Foundation Model for Accurate Atomistic Simulations in Drug Design"

FeNNix-Bio1, a foundation #machinelearning model for biosimulations

doi.org/10.26434/che...
#compchemsky #biosky

Great work by T. Plé & the teams @lct-umr7616.bsky.social & @qubit-pharma.bsky.social

AI and Quantum Chemistry: Powering the Next Leap in Drug Design Qubit Pharmaceuticals accelerates and transforms drug discovery by publishing an unprecedentedly accurate computational approach combining their core technologies with exciting innovations: highest ac...

AI and Quantum Chemistry: Powering the Next Leap in Drug Design. A nice blog from @qubit-pharma.bsky.social discussing FeNNix-Bio1.
#compchem #machinelearning #compchemsky #biosky
blog.qubit-pharmaceuticals.com/blog/ai-is-r...

#compchem The FeNNix-Bio1 foundation model's inference is fast and leverages multi-GPUs computing systems (here
NVIDIA 's H100 nodes). It is also designed so learning a new model remains economical (1 card /node) & can be performed in 48 hours. #machinelearning
doi.org/10.26434/che...

#compchem FeNNix-Bio1 can accuratly model: water properties, ions in solution, small molecules hydration free energies, complex folding free-energy landscapes, large-scale protein dynamics, protein-ligand binding, chemical reactions & can be coupled to protein structure prediction models (Boltz-1)

#compchem FeNNix-Bio1 is accurate and systematically improvable. #compchemsky #biosky #machinelearning
doi.org/10.26434/che...
@erc.europa.eu (project EMC2), @gencifrance.bsky.social Argonne Nat. Laboratory (Incite)

To achieve this, we introduced a new hybrid approach that combines Lambda-ABF (multiple-walker adaptive biasing force with λ-dynamics, see previous paper: doi.org/10.1021/acs....) with an exploratory version of the OPES (On-the-fly Probability Enhanced Sampling) method.