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The goal of most/all machine learning is hunting down performance maxima in a super high dimensional space. In this case the space is the positions and angles e
by synapsomorphy 3y ago
The goal of most/all machine learning is hunting down performance maxima in a super high dimensional space. In this case the space is the positions and angles etc of the atoms that comprise a protein and the "performance" is the stability of the protein.
For the number of atoms that comprise most proteins, iterating through all the possible positions would take an unimaginable amount of time, so you have to have some kind of search method to identify good position-space-areas to investigate more closely.
My guess as to where people help in is getting away from bad local maxima. In my experience playing foldit, sometimes you can see pretty clearly that the stability is not good and it's not going to get much better with small changes - the algorithm has found a bad local maxima of performance - so you can manually move big chunks of the protein around to explore a new part of the position-space. This kind of evaluation, knowing when to stop climbing a small hill and instead go looking for bigger hills, seems to be something that humans are pretty decent at. Of course there's also a million algorithms to do the same thing without humans.
- COGlory 3y agoJust a nitpick, we typically call it a local minima, because we are trying to minimize energy. A stable protein will be at (or near) the minimal energy conformation. Otherwise, I think you are absolutely correct. It's a nearly infinite computational problem that has a tendency to overfit. There are all sorts of ways to try to solve this problem, but they don't always work as well in all cases.
- synapsomorphy 3y agoYeah, it's actually a loss function minima, just trying to ELI5ify it a bit.
- web007 3y agoThe added benefit of FoldIt is to see how humans find a better answer than naive "shake" and local minima/maxima. Those methods can then be integrated into automation to get better results. So it's not just "people are better at this, let them do the work" it's "let's get people to show their work" and then use that process to make better tools.