pros and cons of global ADME/toxicity prediction; some case studies

why it matters; our approach; some case studies

making rowan faster: approximate guess Hessians; new compute backends, &c

Psi4 now available; new structure editor features; conformer search supports metals

predicting regioselectivity + reactivity; applications to synthesis & metabolism; updates to our team

why it matters; insensitivity to theoretical precision; our workflow; applications

new ui/ux; little calculations are now free; updates to our team

importance of tautomers and conformers; how it works; benchmarks

GPU fundamentals; adapting quantum chemistry to GPUs; how to run TeraChem

external vs internal security; what we've done wrong; API changes and AMI listing; where we hope to go

why we chose this problem; how Rowan pKa works; benchmarking on real systems; the future of ML + quantum chemistry

two orders of magnitude faster than conventional DFT; glimpsing the future of computational chemistry

When trying to explain what Rowan is, I often find that other scientists struggle to understand what quantum chemistry is or how it can be useful.

Five months later, here we are.

How it's used at present, and opportunities for the future.

Here's an unfortunate truth: when it comes to software, science is decades behind other fields.