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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
by jostmey 11y ago
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 :-(
- j2kun 11y agoOne 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.
- jonlawlor 11y agoAre there any open source projects for computational chemistry?