Corin Wagen
@CorinWagen • 3,228 subscribers
CEO + co-founder @RowanSci // ☧, husband/father of 3, computational/organic chemist
Videos
Ari (Ari Wagen) made an interface for IR spectral predictions that's so easy to use that it's hypnotizing. I measured and computed dozens of IR spectra in my PhD, perhaps hundreds, and this is the most intuitive way to interact with the data that I've ever encountered:
Corin Wagen27,212 görüntüleme • 1 yıl önce
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 görüntüleme • 1 yıl önce
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 görüntüleme • 1 yıl önce
Daha fazla içerik yok.