If you know a molecule's molecular formula and moments of inertia, can you predict its all-atom 3D structure? I'm at ICLR presenting Stiefel Flow Matching for Moment-Constrained Structure Elucidation! Poster #1 today at 3 pm. arxiv.org/abs/2412.12540 github.com/aspuru-guzik-g…

🧵(1/6) Delighted to share our ICML Conference 2025 spotlight paper: the Feynman-Kac Correctors (FKCs) in Diffusion Picture this: it’s inference time and we want to generate new samples from our diffusion model. But we don’t want to just copy the training data – we may want to sample