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by throwawaymaths
772 days ago
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I don't think DFTs will get better anytime soon. But here's something wild: Maybe it doesn't matter. Run a DFT simulation of a protein with known structure melting. Time-reverse it. Train some sort of 3d convnet on the deltas at every point in the (wrong) melting curve. Who cares if the DFT is wrong! The ml model will learn the rules of this fictional universe that uses the wrong rules to get the right thing. |
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