#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

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

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.

#biosky #compbio #hpc #supercomputing

Jean-Philip Piquemal@jppiquem.bsky.social · 2y ago

#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...

#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 .