
Synthetic Chemistry: The Rise of the Algorithms (2012) - nabla9
http://blogs.sciencemag.org/pipeline/archives/2012/07/31/synthetic_chemistry_the_rise_of_the_algorithms
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coldcode
If I was in the position I was 35 years ago about to start a PhD in Chemistry
(I decided just to stick with programming) this is exactly what I would focus
on. It's not easy (though a lot easier today than back then) and might take a
long time to make it comprehensive, but eventually you are going to have
computers deciding on what you should focus your human-powered chemistry on.
That to me would be a fascinating thing to work on.

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jostmey
I am there, I use Molecular Dynamic simulations to study proteins, and I have
to agree with you.

Chemistry is an umbrella term---It is the summation of all the little tidbits
of information we have accumulated about molecular systems. As such, the field
has become unwieldy. The future lies in using computers to handle this vast
amount of knowledge.

How will this work? I don't know. But I can tell you it will not be
simulations, which is what everyone in academia gravitates toward. Simulations
involve lots of sampling, making the approach computational intractable. So I
am naively optimistic about using machine learning. For example, I can imagine
using recurrent neural networks to handle carbon chains and newly invented
attention models for things like protein folding.

P.S. Now I just need to find a way to fund this research :-(

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j2kun
One interesting aspect of statistical machine learning is the cornucopia of
techniques related to the "exploration versus exploitation" dilemma in
exploring a giant search space. Cf. "bandit learning"

I think it will take a novel combination of many different aspects of data
mining, machine learning, and network science to make a major breakthrough,
but it also definitely sounds like a really fun problem to work on.

