Jean-Philip Piquemal
@jppiquem.bsky.social
Professor of Theoretical Chemistry @sorbonne-universite.fr & Head @lct-umr7616.bsky.social| Co-Founder & CSO @qubit-pharma.bsky.social (My Views) |
https://piquemalresearch.com | https://tinker-hp.org
https://piquemalresearch.com | https://tinker-hp.org
Happy Halloween!!!
October 31, 2025 at 3:36 PM
Happy Halloween!!!
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...
#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
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
#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
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...
#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
#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...
On my way to the World Association of Theoretical and Computational Chemists (WATOC) meeting in Olso.
#WATOC #CompChemSky #ChemSky
www.watoc2025.no
#WATOC #CompChemSky #ChemSky
www.watoc2025.no
June 21, 2025 at 9:04 AM
On my way to the World Association of Theoretical and Computational Chemists (WATOC) meeting in Olso.
#WATOC #CompChemSky #ChemSky
www.watoc2025.no
#WATOC #CompChemSky #ChemSky
www.watoc2025.no
#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.
👉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.
June 17, 2025 at 6:12 AM
#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.
👉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
👉 Check it out: communities.springernature.com/posts/greedy...
#compchem #hpc
June 4, 2025 at 3:57 PM
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
👉 Check it out: communities.springernature.com/posts/greedy...
#compchem #hpc
We introduce an adaptive algorithm using analytic, gradient-free optimization, called GGA-VQE. Improving resilience to statistical sampling noise, we execute GGA-VQE on a 25-qubit error-mitigated QPU by computing the ground state of a 25-body Ising model via an hybrid observable measurement.
May 28, 2025 at 7:08 PM
We introduce an adaptive algorithm using analytic, gradient-free optimization, called GGA-VQE. Improving resilience to statistical sampling noise, we execute GGA-VQE on a 25-qubit error-mitigated QPU by computing the ground state of a 25-body Ising model via an hybrid observable measurement.
Start of the 2025 Tinker Developers meeting at @utdallas.bsky.social !
#compchem #biosky #hpc #supercomputing
#compchem #biosky #hpc #supercomputing
May 28, 2025 at 4:20 PM
Start of the 2025 Tinker Developers meeting at @utdallas.bsky.social !
#compchem #biosky #hpc #supercomputing
#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
May 25, 2025 at 6:18 AM
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
Efforts led by @maximemaria.bsky.social and @matthieumontes.bsky.social
May 17, 2025 at 9:37 AM
#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
Efforts led by @maximemaria.bsky.social and @matthieumontes.bsky.social
Immense thanks to all co-authors for this collaborative effort. This work was made possible thanks to #INCITE projects on Argonne's Aurora exascale and Polaris machines, to @gencifrance.bsky.social (Jean Zay @ Idris) and @eurohpc-ju.bsky.social (Leonardo @ Cineca). #supercomputing #HPC
May 9, 2025 at 6:44 AM
Immense thanks to all co-authors for this collaborative effort. This work was made possible thanks to #INCITE projects on Argonne's Aurora exascale and Polaris machines, to @gencifrance.bsky.social (Jean Zay @ Idris) and @eurohpc-ju.bsky.social (Leonardo @ Cineca). #supercomputing #HPC
3/3: Bridging the gap between accurate QC & condensed-phase MD, we leveraged transfer learning to improve the DFT-based FeNNix-Bio1 model. We coupled it to path integrals adaptive sampling quantum dynamics to perform ns reactive simulations to study the PH transition (7 to 5) of a 1M-atom STMV model
May 9, 2025 at 6:29 AM
3/3: Bridging the gap between accurate QC & condensed-phase MD, we leveraged transfer learning to improve the DFT-based FeNNix-Bio1 model. We coupled it to path integrals adaptive sampling quantum dynamics to perform ns reactive simulations to study the PH transition (7 to 5) of a 1M-atom STMV model
2/3 We provided a new #Exascale implementation of QMCPACK to compute Diffusion Monte Carlo energies & forces (single-determinant & multideterminant). selected Configuration (sCI) can directly import the sCI multideterminental wavefunctions into QMCPACK to enable sCI forces evaluations. #compchem
May 9, 2025 at 6:16 AM
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.
💫: 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.
May 9, 2025 at 6:13 AM
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.
💫: 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 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...
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...
May 7, 2025 at 5:26 AM
#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...
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 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)
doi.org/10.26434/che...
@erc.europa.eu (project EMC2), @gencifrance.bsky.social Argonne Nat. Laboratory (Incite)
May 6, 2025 at 7:45 AM
#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)
doi.org/10.26434/che...
@erc.europa.eu (project EMC2), @gencifrance.bsky.social Argonne Nat. Laboratory (Incite)
#compchem New paper in J. Phys. Chem. Lett:
"Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations".
Paper: pubs.acs.org/doi/10.1021/...
Great collaborative efforts led by N. Ansari & L. Lagardère.
#copchemsky #biosky
"Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations".
Paper: pubs.acs.org/doi/10.1021/...
Great collaborative efforts led by N. Ansari & L. Lagardère.
#copchemsky #biosky
May 2, 2025 at 6:12 AM
#compchem New paper in J. Phys. Chem. Lett:
"Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations".
Paper: pubs.acs.org/doi/10.1021/...
Great collaborative efforts led by N. Ansari & L. Lagardère.
#copchemsky #biosky
"Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations".
Paper: pubs.acs.org/doi/10.1021/...
Great collaborative efforts led by N. Ansari & L. Lagardère.
#copchemsky #biosky