the Piquemal Group
@piquemalgroup.bsky.social
Theoretical Chemistry research group @lct-umr7616.bsky.social, Sorbonne Université & CNRS| Led by Prof. Piquemal (@jppiquem.bsky.social)|
#compchem #HPC #MachineLearning #quantumcomputing
Website: https://piquemalresearch.com
#compchem #HPC #MachineLearning #quantumcomputing
Website: https://piquemalresearch.com
Reposted by the Piquemal Group
#quantumcomputing Check our “Behind the paper” post on the @nature.com Physics community.
@qubit-pharma.bsky.social @sorbonne-universite.fr @cnrs.fr
communities.springernature.com/posts/quantu...
@qubit-pharma.bsky.social @sorbonne-universite.fr @cnrs.fr
communities.springernature.com/posts/quantu...
November 29, 2025 at 6:16 AM
#quantumcomputing Check our “Behind the paper” post on the @nature.com Physics community.
@qubit-pharma.bsky.social @sorbonne-universite.fr @cnrs.fr
communities.springernature.com/posts/quantu...
@qubit-pharma.bsky.social @sorbonne-universite.fr @cnrs.fr
communities.springernature.com/posts/quantu...
Reposted by the Piquemal Group
#compchem #quantumcomputing
New paper published @natcomms.nature.com
"Quantum Speedup for Nonreversible Markov Chains".
👉Check it out #openaccess.
Congrats to B. Claudon and another maths/chemistry collaboration with P. Monmarché.
www.nature.com/articles/s41...
New paper published @natcomms.nature.com
"Quantum Speedup for Nonreversible Markov Chains".
👉Check it out #openaccess.
Congrats to B. Claudon and another maths/chemistry collaboration with P. Monmarché.
www.nature.com/articles/s41...
November 28, 2025 at 6:18 PM
#compchem #quantumcomputing
New paper published @natcomms.nature.com
"Quantum Speedup for Nonreversible Markov Chains".
👉Check it out #openaccess.
Congrats to B. Claudon and another maths/chemistry collaboration with P. Monmarché.
www.nature.com/articles/s41...
New paper published @natcomms.nature.com
"Quantum Speedup for Nonreversible Markov Chains".
👉Check it out #openaccess.
Congrats to B. Claudon and another maths/chemistry collaboration with P. Monmarché.
www.nature.com/articles/s41...
Reposted by the Piquemal Group
Un grand merci à @natachatriou.bsky.social pour nous avoir reçu dans l'émission #SciencesCQFD sur @franceculture.fr pour discuter des usages des supercalculateurs.
@sorbonne-universite.fr / @cnrs.fr
@qubit-pharma.bsky.social
www.radiofrance.fr/francecultur...
@sorbonne-universite.fr / @cnrs.fr
@qubit-pharma.bsky.social
www.radiofrance.fr/francecultur...
Supercalculateurs : droit au bit
Depuis quelques années, on entend beaucoup parler de ”supercalculateurs”. Mais ces géants silencieux ont toujours fait partie de l’histoire de l’informatique, et la guerre de clochers à laquelle on as...
www.radiofrance.fr
November 22, 2025 at 3:24 PM
Un grand merci à @natachatriou.bsky.social pour nous avoir reçu dans l'émission #SciencesCQFD sur @franceculture.fr pour discuter des usages des supercalculateurs.
@sorbonne-universite.fr / @cnrs.fr
@qubit-pharma.bsky.social
www.radiofrance.fr/francecultur...
@sorbonne-universite.fr / @cnrs.fr
@qubit-pharma.bsky.social
www.radiofrance.fr/francecultur...
Reposted by the Piquemal Group
Happy Halloween!!!
October 31, 2025 at 3:36 PM
Happy Halloween!!!
Reposted by the Piquemal Group
#compchem #machinelearning #quantumcomputing
We have several open positions & we are looking for:
- 2 postdocs in machine learning to work on foundation models (theoretical developments)
- 2 HPC engineers: quantum computing(1); ab initio computations and QM/MM (2)
Reach to me for more details.
We have several open positions & we are looking for:
- 2 postdocs in machine learning to work on foundation models (theoretical developments)
- 2 HPC engineers: quantum computing(1); ab initio computations and QM/MM (2)
Reach to me for more details.
October 29, 2025 at 6:51 AM
#compchem #machinelearning #quantumcomputing
We have several open positions & we are looking for:
- 2 postdocs in machine learning to work on foundation models (theoretical developments)
- 2 HPC engineers: quantum computing(1); ab initio computations and QM/MM (2)
Reach to me for more details.
We have several open positions & we are looking for:
- 2 postdocs in machine learning to work on foundation models (theoretical developments)
- 2 HPC engineers: quantum computing(1); ab initio computations and QM/MM (2)
Reach to me for more details.
Reposted by the Piquemal Group
Ravi d'avoir participé au #podcast: "Les Echos de l'IA" @lesechosfr.bsky.social présenté par Joséphine Boone où j'ai pu discuter des avancées de l'intelligence artificielle pour la découvert de nouveaux médicaments. #AI #compchem #drugdesign #biosky
pod.link/1340227916/e...
pod.link/1340227916/e...
October 25, 2025 at 5:05 PM
Ravi d'avoir participé au #podcast: "Les Echos de l'IA" @lesechosfr.bsky.social présenté par Joséphine Boone où j'ai pu discuter des avancées de l'intelligence artificielle pour la découvert de nouveaux médicaments. #AI #compchem #drugdesign #biosky
pod.link/1340227916/e...
pod.link/1340227916/e...
Reposted by the Piquemal Group
#compchem New group preprint: "From Water Networks to Binding Affinities: Resolving Solvation Dynamics for Accurate Protein-Ligand Predictions"
👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign
👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign
October 22, 2025 at 5:27 AM
#compchem New group preprint: "From Water Networks to Binding Affinities: Resolving Solvation Dynamics for Accurate Protein-Ligand Predictions"
👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign
👉Check it out: www.biorxiv.org/content/10.1...
Great work by M. Blazhynska.
#compbio #drugdesign
Reposted by 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
October 15, 2025 at 7:22 AM
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
Reposted by the Piquemal Group
Happy to participate to the NAMD meeting @uchicagopress.bsky.social #compchem #compbio
www.ks.uiuc.edu/Research/namd/
www.ks.uiuc.edu/Research/namd/
NAMD - Scalable Molecular Dynamics
NAMD is a parallel molecular dynamics
code for large biomolecular systems. NAMD is free with source code.
www.ks.uiuc.edu
October 9, 2025 at 2:32 PM
Happy to participate to the NAMD meeting @uchicagopress.bsky.social #compchem #compbio
www.ks.uiuc.edu/Research/namd/
www.ks.uiuc.edu/Research/namd/
Reposted by the Piquemal Group
#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
👉 Check it out: arxiv.org/abs/2510.06562
October 9, 2025 at 1:17 PM
#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
👉 Check it out: arxiv.org/abs/2510.06562
Reposted by the Piquemal Group
The paper is #openaccess. You can also check the related blog @qubit-pharma.bsky.social :
blog.qubit-pharmaceuticals.com/blog/unlocki...
blog.qubit-pharmaceuticals.com/blog/unlocki...
October 5, 2025 at 6:14 AM
The paper is #openaccess. You can also check the related blog @qubit-pharma.bsky.social :
blog.qubit-pharmaceuticals.com/blog/unlocki...
blog.qubit-pharmaceuticals.com/blog/unlocki...
Reposted by the Piquemal Group
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)
pennylane.ai/blog/2025/09...
👉 Check the paper (link in comment)
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.
pennylane.ai
October 2, 2025 at 4:54 PM
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)
pennylane.ai/blog/2025/09...
👉 Check the paper (link in comment)
Reposted by the Piquemal Group
#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
www.nature.com/articles/s42...
@qubit-pharma.bsky.social
October 1, 2025 at 1:15 PM
#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
www.nature.com/articles/s42...
@qubit-pharma.bsky.social
Reposted by the Piquemal Group
Reposted by the Piquemal Group
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
18/08/25, 9:40 AM (Ballroom C) #compchem #machinelearning #quantumcomputing
ACS Fall 2025
acs.digitellinc.com
August 17, 2025 at 10:28 AM
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
18/08/25, 9:40 AM (Ballroom C) #compchem #machinelearning #quantumcomputing
Reposted by the Piquemal Group
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
@jppiquem.bsky.social
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...
arxiv.org
July 29, 2025 at 3:03 PM
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
@jppiquem.bsky.social
arxiv.org/abs/2507.20583
Reposted by the Piquemal Group
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
https://arxiv.org/abs/2507.20583
July 29, 2025 at 7:23 AM
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
https://arxiv.org/abs/2507.20583
Reposted by the Piquemal Group
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
arxiv.org/abs/2507.20583
#compchem #compchemsky #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...
arxiv.org
July 29, 2025 at 6:08 AM
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
arxiv.org/abs/2507.20583
#compchem #compchemsky #quantumcomputing
Reposted by the Piquemal Group
#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...
iopscience.iop.org/article/10.1...
July 20, 2025 at 8:05 AM
#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...
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
June 28, 2025 at 11:27 AM
#compchem Congrats to Nicolaï Gouraud who brilliantly defended his #applliedmathematics PhD thesis yesterday @sorbonne-universite.fr. @lct-umr7616.bsky.social @qubit-pharma.bsky.social
Reposted by the Piquemal Group
#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/...
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 ...
www.nature.com
June 28, 2025 at 11:01 AM
#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/...
Reposted by the Piquemal Group
#compchem Jean-Philip Piquemal (@jppiquem.bsky.social) received the 2025 France Quantum Honorary Award. #quantumcomputing sciences.sorbonne-universite.fr/actualites/j...
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.
sciences.sorbonne-universite.fr
June 28, 2025 at 11:05 AM
#compchem Jean-Philip Piquemal (@jppiquem.bsky.social) received the 2025 France Quantum Honorary Award. #quantumcomputing sciences.sorbonne-universite.fr/actualites/j...
Reposted by the Piquemal Group
#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...
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...
doi.org
June 23, 2025 at 6:26 AM
#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...