Author

Emmanuel Bengio

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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 e...

Emmanuel Bengio, Sanjeev Raja, Yui-Tik Pang et al. · arXiv.org · 1 citation

Open access Aug 2026

Nesso-1: Accelerating Open-Source Binding Affinity Predictions

Novo-1, a coarse-grained cofolding framework for binding- affinity prediction, offers more than one order of magnitude speed-up over the leading open-source baseline, Boltz-2, and demonstrates meaningful selectivity, separating the binding affinities of identical compounds between on-targets and related off-targets.

Nikhil Shenoy, David Errington, Emmanuel Bengio et al. · bioRxiv · 3 citations · ⚡1