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We can't consider this solved, or that we have an understanding of how the process works until we can do it ab-initio. Improvements in machine-learning and othe
by the__alchemist 6y ago
We can't consider this solved, or that we have an understanding of how the process works until we can do it ab-initio. Improvements in machine-learning and other experiment-based algorithms are great, since they're the best we have.
We need a breakthrough in chemistry and the ability to solve the Schrodinger equation in 3D (Or something similar) to truly solve this. Ie generate the electronic structure statically without using arbitrary, tuned constants, then evolve it over time. We know the rules and constraints, but unfortunately, can't solve it without using approximations, and fitting to experimental data.
Machine-learning approaches will always suffer from over-fitting; they can produce practical results for known cases, but their predictive power is limited. (But still impressive!)