Density Functional Theory
topic on 3 shows · 4 statements across 4 episodes
the Y Combinator Startup Podcast 
Latent Space 
Catalyst
4 statements about Density Functional Theory, every show
Jeff Dean: Google built a neural simulator 300,000x faster than full DFT
“Take a bunch of output from those simulation runs, the input molecule configurations and the outputs of that. The extensive simulator and then use it to train a neural approximation to the simulator. So this is now a validation device, but instead of it taking…”
Materials Project and Open Catalyst datasets rely on low-fidelity DFT calculations
“Materials project open catalyst project, these do provide good leaderboards, but some of the limitations that are the data comes from not very high fidelity density functional theory. So I'd say that's a second challenge is that we're all, all the smartest ML …”
White: Molecular dynamics and DFT are overrated in materials science
“So, I think molecular dynamics is overrated. And DFT is overrated. In fact, DFT may be even more overrated than like the dynamics.”
Çubuk: Physical materials experiments are as noisy as computational simulation errors
“In material science, I think one of the issues is the experimental data is actually quite noisy. So, you know, this is something that you might hear often that simulations and DFT isn't very accurate, and that's true, but maybe one thing that People don't noti…”