Jul 2026
AquaGen: Scaling generative models to molecular dynamics precision on thousands of atoms
AquaGen is presented, the first all-atom, explicit solvent, periodic-boundary-condition-aware generative model that produces molecular configurations from the Boltzmann distribution at a fraction of the cost of molecular dynamics (MD) and demonstrates the utility of high-resolution ensemble generation for free energy estimation.
Emmanuel Bengio, Sanjeev Raja, Yui-Tik Pang et al.
· arXiv.org · 1 citation