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Simulating matter on the quantum scale with AI

deepmind.com

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Re: Simulating matter on the quantum scale with AI

#3
This is an impressive piece of work. It’s not a complete breakthrough like AlphaFold was for protein folding, but it’s a major step in a field that has been arguably rather stagnant. There were previous attempts at this (machine-learned density functionals), but none really challenged the existing methods until now. I strongly believe that it’s just the beginning of machine learning for electronic structure calculations.