On: Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

[Pulcinella]

This seems like the development of an artificial chemical intuition[0][1] except since its a computer it can intuit concrete numbers much more comfortably than humans can. I do wonder how its accuracy compares to just running the DFT calculations.

[0]wavefunction.fieldofscience.com/2016/09/what-is-chemical-intuition.html

[1]https://news.ycombinator.com/item?id=12624036

[lilleswing → Pulcinella]

There is a lot of research on attempting to approximate DFT level energy calculations with simple Neural Networks.

https://arxiv.org/abs/1610.08935 https://github.com/deepchem/deepchem/blob/master/deepchem/mo...

http://aip.scitation.org/doi/pdf/10.1063/1.4986081

It is a pretty straight-forward application of ML to the space that is starting to have solid results in practice.