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!!!
#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
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
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.