Thomas Plé
@thomasple.bsky.social
Reposted by Thomas Plé
#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
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
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
May 6, 2025 at 7:35 AM
#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
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
Reposted by Thomas Plé
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.
Reposted by Thomas Plé
#compchem New preprint: Satellite Tobacco Mosaic Virus: Revealing Environmental Drivers of Capsid and Nucleocapsid Stability using High-Resolution Simulations.
Large scale MD & metadynamics simulations of the complete STMV using the AMOEBA polarizable FF. #compchemsky
www.biorxiv.org/content/10.1...
Large scale MD & metadynamics simulations of the complete STMV using the AMOEBA polarizable FF. #compchemsky
www.biorxiv.org/content/10.1...
January 31, 2025 at 7:56 AM
Reposted by Thomas Plé
#compchem New group preprint: "Velocity Jumps for Molecular Dynamics".
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .
December 20, 2024 at 5:34 AM
#compchem New group preprint: "Velocity Jumps for Molecular Dynamics".
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .
arxiv.org/abs/2412.15073
Fantastic work by N. Gouraud @lct-umr7616.bsky.social @qubit-pharma.bsky.social .