YouTube video by VantAI
Emulation of protein equilibrium ensembles with generative deep learning | José Jiménez Luna, Yu Xie
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...
17.02.2025 09:23 — 👍 34 🔁 14 💬 0 📌 1
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
17.02.2025 09:56 — 👍 0 🔁 0 💬 0 📌 0
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We're a global community accelerating the discovery and design of wide range of new materials, from renewable energy to drugs. Led by Alán Aspuru-Guzik at the University of Toronto.
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