New Model, AquaGen, Captures the Movement of Small Molecules

Most AI tools in drug discovery assume molecules are static and simply snap into place. But atoms don't sit still, they’re constantly moving, and ignoring that translates into a false sense of confidence in the lab. AquaGen, from Recursion's AI research engine, Valence Labs, is a generative AI framework that captures the movement of small molecules. It does so at all-atom resolution, with explicit water and periodic boundary conditions, an order of magnitude faster than Molecular Dynamics (the traditional physics simulation method). The speedup allows researchers to test even more drug molecules with greater confidence in order to bring the most promising drug candidates to the lab.

Beyond the speedup, AquaGen provides:

✅ Interpretability: physics-Grounded "Gray-Box" samples that can be directly interpreted

✅ Accuracy: outputs that are interoperable with standard Molecular Dynamics force fields, allowing for ultra-short refinements that drive error below 0.5 kcal/mol

✅ Calibrated Trust: confidence scores that inform practitioners about exactly which compounds to trustAnd this is just the beginning of what advanced physics modelling can unlock. The same method opens the door to predicting properties like membrane permeability, lipophilicity, and absolute binding free energy.Full technical report and blog below.  

Watch the video:  Introducing AquaGen 

Blog: https://valencelabs.substack.com/p/truly-all-atom-boltzmann-sampling