
Corin Wagen
@CorinWagen • 3,228 subscribers
CEO + co-founder @RowanSci // ☧, husband/father of 3, computational/organic chemist
Videos

Today at Rowan, we're releasing Egret-1, a family of open-source neural network potentials. On lots of benchmarks, the Egret-1 models match or exceed the accuracy of quantum chemistry for organic & biomolecular simulation. Here's me and Eli Mann with a brief video intro:
Corin Wagen25,352 次观看 • 1 年前

We're excited to launch a new Rowan workflow for subscribers today—macroscopic pKa prediction! We use a retrained Uni-pKa-based model ("Starling") to quickly predict per-microstate free energies, and use these values to compute pKa, pI, logD, & blood–brain-barrier permeability:
Corin Wagen21,831 次观看 • 1 年前
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