Coarse-grained Molecular Dynamics with Geometric Machine Learning
We live an a world where chemistry computation is increasingly competitive with experimentation. AlphaFold predicts protein structure with accuracy sufficient for many applications. In the limit scenario, computational chemists envision biochemistry simulations on a scale that allows them to trace exact mechanisms of disease. A recent pre-print achieves molecular simulation with nanosecond time steps, which is 1000 […]