@venkatkapil24.bsky.social
Reposted
Check out this great BioEmu talk by @jjimenezluna.bsky.social and @yuxie.bsky.social in the VantAI lecture series. Thank you for hosting @mmbronstein.bsky.social @lucanaef.bsky.social
www.youtube.com/watch?v=8vsT...
www.youtube.com/watch?v=8vsT...
Emulation of protein equilibrium ensembles with generative deep learning | José Jiménez Luna, Yu Xie
YouTube video by VantAI
www.youtube.com
February 17, 2025 at 9:23 AM
Check out this great BioEmu talk by @jjimenezluna.bsky.social and @yuxie.bsky.social in the VantAI lecture series. Thank you for hosting @mmbronstein.bsky.social @lucanaef.bsky.social
www.youtube.com/watch?v=8vsT...
www.youtube.com/watch?v=8vsT...
Manuscript update on MACE organic GNN forcefield for first-principles (bio)molecular simulations.
We include a MACE dipole model tested on finite temperature IR spectra (see paracetamol IR). Please try and crash-test the pretrained dipole model: github.com/venkatkapil2...
arxiv.org/abs/2312.15211
We include a MACE dipole model tested on finite temperature IR spectra (see paracetamol IR). Please try and crash-test the pretrained dipole model: github.com/venkatkapil2...
arxiv.org/abs/2312.15211
February 17, 2025 at 9:56 AM
Manuscript update on MACE organic GNN forcefield for first-principles (bio)molecular simulations.
We include a MACE dipole model tested on finite temperature IR spectra (see paracetamol IR). Please try and crash-test the pretrained dipole model: github.com/venkatkapil2...
arxiv.org/abs/2312.15211
We include a MACE dipole model tested on finite temperature IR spectra (see paracetamol IR). Please try and crash-test the pretrained dipole model: github.com/venkatkapil2...
arxiv.org/abs/2312.15211