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AlphaFold: a solution to a 50-year-old grand challenge in biology

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Re: AlphaFold: a solution to a 50-year-old grand challenge in biology

#41
post #20

This sounds wonderful and frightening. On the one hand, now we can engineer drugs at light speed. But wasn't protein folding supposed to be NP-hard? Can deep learning find the cracks in P vs NP? Perhaps making clever guesses at prime factors because it learned some weird structural fact that has eluded mathematicians. If we break crypto, there goes the modern world. Banks, bitcoin, privacy, Internet, the whole sheban…

> Can deep learning find the cracks in P vs NP?

No. It really is just heuristic building. A core problem with using ML in this sort of use case is that it is often brittle. Once it gets outside of the context it was trained in it may or may not be able to generalize it's training to new contexts. We may have difficulty knowing when it is very wrong.

I think ML in research science could be viewed as a very good intuitive oracle. Even if they are right 95% of the time, you have to do this work prove the long way every time because that 5% matters. The real utility is in "scanning the field" to better focus research on things likely to bear fruit.

Re: AlphaFold: a solution to a 50-year-old grand challenge in biology

#42
Fascinating work. I wonder if this approach works to model interactions (no reason it shouldn’t). The interactions of proteins with other proteins and well as as molecules like lipids, water and electrolytes form the basis for cellular processes. If that can be inferred correctly, you are looking at the building blocks of a “human simulator”.

Re: AlphaFold: a solution to a 50-year-old grand challenge in biology

#43
At Sun back in the day our workstations tended to have fairly promiscuous login settings, so one of my coworkers took the liberty to launch folding@home on every machine in the org. Listing running processes one day, I saw this thing pegging my CPU; asked around and others had it too. A virus!?! Then he fessed up. Kinda miffed at first but ultimately really cool, so we let the thing keep running. That was my introduction to the whole protein folding problem, and it's really great to see this milestone!

Re: AlphaFold: a solution to a 50-year-old grand challenge in biology

#44
post #20

This sounds wonderful and frightening. On the one hand, now we can engineer drugs at light speed. But wasn't protein folding supposed to be NP-hard? Can deep learning find the cracks in P vs NP? Perhaps making clever guesses at prime factors because it learned some weird structural fact that has eluded mathematicians. If we break crypto, there goes the modern world. Banks, bitcoin, privacy, Internet, the whole sheban…

I think I'm almost as uninformed as you, but I believe it comes down to the difference between perfect solutions and close enough solutions. Consider the classic NP problem of the traveling salesman problem.

"[Modern heuristic and approximation algorithms] can find solutions for extremely large problems (millions of cities) within a reasonable time which are with a high probability just 2–3% away from the optimal solution." [0]

When close enough is enough, NP problems can often be solved in P time, and I suspect this is one of those cases. For crypto however, close enough is not enough.

[0] https://en.wikipedia.org/wiki/Travelling_salesman_problem#He...

Re: AlphaFold: a solution to a 50-year-old grand challenge in biology

#50

Man, I remember running folding@home years ago on my terrible laptop. Now this was done with what they say is equivalent to only 100-200 GPUs. Crazy to see how far we've come in just a short amount of time.

me too... should have done bitcoins :)
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