3 ms·

In drug discovery, my field, we do a lot of quantum mechanics calculations, which are formally exponential-scaling. Using a lot of approximations, we reduce thi

In drug discovery, my field, we do a lot of quantum mechanics calculations, which are formally exponential-scaling. Using a lot of approximations, we reduce this to a polynomial, at the cost of accuracy. But a quantum computer could do the original exponential problem with polynomial scaling (https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2596249 https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2596249). Quantum superiority for this problem would require a few hundred qubits, make drug screening a lot more accurate, and make obsolete an enormous body of theory devoted to classical approximations of this problem.

6nf 9y ago
This is not my area but I understand that material sciences see the same kind of potential for QCs - predicting how new alloys or ceramics will perform by accurately simulating atomic interactions.
- comicjk 9y ago
  Yes, that is true! During my PhD program I used the same methods to study metalorganic solar cells. If anything, fast quantum calculations would make an even bigger difference in materials science than in drug discovery. That's because druglike molecules have been studied a lot, so classical approximations (though limited) at least exist.
  - j1vms 9y ago
    "Nature isn't classical, dammit, and if you want to make a simulation of nature, you'd better make it quantum mechanical, and by golly it's a wonderful problem, because it doesn't look so easy." -- Richard Feynman "Simulating Physics with Computers", International Journal of Theoretical Physics, volume 21, 1982, p. 467-488, at p. 486 (final words) [0] [0] https://en.wikiquote.org/wiki/Richard_Feynman#Quotes https://en.wikiquote.org/wiki/Richard_Feynman#Quotes
stanfordkid 9y ago
The ability to simulate small molecules and reactions at a quantum level will be truly profound. The limiting step in being able to manufacture any small organic molecule from raw materials is algorithmic. Imagine a molecule printer that can compile a set of synthesis steps for an arbitrary molecule via simulation. It's not as far-fetched if we can simulate hypothetical reactions easily: http://www.nature.com/news/organic-synthesis-the-robo-chemist-1.15661 http://www.nature.com/news/organic-synthesis-the-robo-chemis...
sabujp 9y ago
somehow i don't think this is going to make drugs cheaper, the development pipeline will still take years, cost billions, and costs hundreds/thousands $ per year per consumer ..and probably won't cure anything but just be another lifelong pill
- comicjk 9y ago
  I actually agree with this, more or less. Finding promising molecules is only step 1, and drug development would still be expensive even if molecule discovery were easy. The other parts of what you're saying are true but don't depend on what happens in quantum computing, they're just part of the for-profit drug industry. There are government and philanthropic drug hunters today who are doing good work, and if they had quantum drug discovery, they would be able to do even more.

6nf 9y ago

This is not my area but I understand that material sciences see the same kind of potential for QCs - predicting how new alloys or ceramics will perform by accurately simulating atomic interactions.

comicjk 9y ago
Yes, that is true! During my PhD program I used the same methods to study metalorganic solar cells. If anything, fast quantum calculations would make an even bigger difference in materials science than in drug discovery. That's because druglike molecules have been studied a lot, so classical approximations (though limited) at least exist.
- j1vms 9y ago
  "Nature isn't classical, dammit, and if you want to make a simulation of nature, you'd better make it quantum mechanical, and by golly it's a wonderful problem, because it doesn't look so easy." -- Richard Feynman "Simulating Physics with Computers", International Journal of Theoretical Physics, volume 21, 1982, p. 467-488, at p. 486 (final words) [0] [0] https://en.wikiquote.org/wiki/Richard_Feynman#Quotes https://en.wikiquote.org/wiki/Richard_Feynman#Quotes

stanfordkid 9y ago

The ability to simulate small molecules and reactions at a quantum level will be truly profound. The limiting step in being able to manufacture any small organic molecule from raw materials is algorithmic. Imagine a molecule printer that can compile a set of synthesis steps for an arbitrary molecule via simulation. It's not as far-fetched if we can simulate hypothetical reactions easily: http://www.nature.com/news/organic-synthesis-the-robo-chemist-1.15661 http://www.nature.com/news/organic-synthesis-the-robo-chemis...

sabujp 9y ago

somehow i don't think this is going to make drugs cheaper, the development pipeline will still take years, cost billions, and costs hundreds/thousands $ per year per consumer ..and probably won't cure anything but just be another lifelong pill

comicjk 9y ago
I actually agree with this, more or less. Finding promising molecules is only step 1, and drug development would still be expensive even if molecule discovery were easy. The other parts of what you're saying are true but don't depend on what happens in quantum computing, they're just part of the for-profit drug industry. There are government and philanthropic drug hunters today who are doing good work, and if they had quantum drug discovery, they would be able to do even more.