AquaGen: Scaling generative models to molecular dynamics precision on thousands of atoms
We present AquaGen, 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). This is in contrast with existing generative models that remove degrees of freedom by operating on coarse-grained, vacuum, or implicit solvent systems. Operating at this resolution allows for post-processing through force field energy evaluations and MD simulations, and enables the prediction of relevant properties in a gray-box manner (as ensemble averages of potential energy evaluations over generated samples). We demonstrate the utility of this paradigm on...
| Authors | Emmanuel Bengio, Sanjeev Raja, Yui Tik Pang et al. |
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| Primary category | physics.chem-ph |
| Published | 3 July 2026 |
| Last updated at source | 3 July 2026 |
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