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OK, this website still seems to be working…so…time to share our latest preprint!
Very pleased to be able to share this one: is attention all you need to solve the Schrödinger equation? arxiv.org/abs/2211.13672
Very pleased to be able to share this one: is attention all you need to solve the Schrödinger equation? arxiv.org/abs/2211.13672
For the last several years, numerous groups have shown that neural networks can make calculations in quantum chemistry much more accurate - FermiNet, PauliNet, etc. We wrote a review article about it here:
Most work since then has only made small tweaks to these basic neural network antazes. Instead, we tried to reinvent neural network ansatzes from the ground up. The result is a model we call the Psiformer: basically, a Transformer encoder designed for quantum chemistry. 
