3 ms·
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
by Pulcinella 9y ago
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 https://news.ycombinator.com/item?id=12624036
- lilleswing 9y agoThere is a lot of research on attempting to approximate DFT level energy calculations with simple Neural Networks. https://arxiv.org/abs/1610.08935 https://arxiv.org/abs/1610.08935 https://github.com/deepchem/deepchem/blob/master/deepchem/models/tensorgraph/models/symmetry_function_regression.py#L113 https://github.com/deepchem/deepchem/blob/master/deepchem/mo... http://aip.scitation.org/doi/pdf/10.1063/1.4986081 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.