“Israel says…”
162 karma · joined January 11, 2022
My biggest problem with this application of AI is trying to approximate DFT, which itself is an unreliable approximation. The claim is it lets you amortize the expensive DFT to search the space, but it’s also true that especially for inorganic materials, training sets do not appear to promote strong generalization. So you embark on an expensive task to wind up back with unreliable DFT. I think perhaps the best goal would be to try to make DFT itself better, and I have seen impressive albeit computationally expensive approaches, e.g. FermiNet by DeepMind.