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Here's another pretty incredible example of neural network potentials extrapolating outside their training data in a way I wouldn't expect. We were simulating an electrolyte with an NNP when this happened:

Tim Duignan

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119,541 次观看 • 2 年前 •via X (Twitter)

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So I think I've found another pretty incredible example of the generalisability of neural network potentials: this is a problem I've been dreaming of tackling for a decade but never felt I had the the tools to get at until now: How do potassium ion channels work. 1/n These channels are ubiquitous throughout biology they carry potassium ions out of cells with incredible speed and selectivity and are critical for nerve functioning and neuronal firing etc. Despite this we still don't know basic things about them. In fact, debate has gone on for years in top journals about whether water is co-transported with potassium or not.

So I think I've found another pretty incredible example of the generalisability of neural network potentials: this is a problem I've been dreaming of tackling for a decade but never felt I had the the tools to get at until now: How do potassium ion channels work. 1/n These channels are ubiquitous throughout biology they carry potassium ions out of cells with incredible speed and selectivity and are critical for nerve functioning and neuronal firing etc. Despite this we still don't know basic things about them. In fact, debate has gone on for years in top journals about whether water is co-transported with potassium or not.

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