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From my understanding, accurate simulations at the electron level (post Hartree Fock / DFT) are currently limited to 100 atoms (on a gpu cluster this can take hours or days). Maybe…

Theoretically yes, but the method that is currently implemented (Hartree Fock) is notoriously inaccurate for molecular interactions. For example it does not predict the Van Der Waa…

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The short answer is yes, but either memory (if the electron integrals are cached) or runtime (if they are not cached) currently scales like O(n^4) where n is the number of atoms. I…

In a nutshell, the only approximation in Hartree Fock is the assumption that the electronic wave function has a very specific form. Namely, that it is a Slater determinant of orbit…

Since the gradients are computed with jax, the library can be used to differentiate with respect to all inputs including nuclear charge and basis set parameters (exponents and cont…

https://www.daniellowengrub.com/

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One related concept is “partially homomorphic encryption” ( https://en.wikipedia.org/wiki/Homomorphic_encryption#Partial... ). These are encryption schemes that are homomorphic und…

Thanks! I completely agree that it is possible to homomorphically evaluate b - much more easily using homomorphic addition and multiplication. However, wouldn't we still need some …

As other commenters have mentioned, it is common practice to use such an approach to find genes that are associated with a disease (GWAS). But finding a correlated gene is only the…

Yes, the even healthy cells are constantly transporting protein fragments to the cell surface but the immune system learns to ignore these as it is developing. In addition, B and T…

There is a system that transports protein fragments to the cell surface and “presents” them to the immune cells: https://en.m.wikipedia.org/wiki/Antigen_presentation

In some sense you have described our microbiome :)