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Corin Wagen

@CorinWagen • 3,228 subscribers

CEO + co-founder @RowanSci // ☧, husband/father of 3, computational/organic chemist

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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:

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:

27,212 просмотров • 1 год назад

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:

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:

25,352 просмотров • 1 год назад

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:

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:

21,831 просмотров • 1 год назад

We've just refreshed our "Intro to Rowan" demo video that walks through our web-based computational chemistry platform + its features. If you're curious about what Rowan is or what it does, take a look!

We've just refreshed our "Intro to Rowan" demo video that walks through our web-based computational chemistry platform + its features. If you're curious about what Rowan is or what it does, take a look!

12,313 просмотров • 1 год назад

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