
A neural network which learns chemistry - alpineidyll3
https://www.chemistryworld.com/news/neural-network-predicts-bond-energies-like-a-pro/3007598.article
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marcosdumay
That part was funny:

> Neural networks are useful tools, even comparable to human intuition, but
> Parkhill and Aspuru-Guzik agree they cannot replace trained chemists.
> `Chemists [can] make rational choices about molecular structures in the same
> way a chess grandmaster makes decisions about chess.`

I don't think they have said both phrases as close together as they appeared
on the article.

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EternalData
Ha! I do think it goes back to the old romantic thought of chess as a symbol
of impregnable notions of human intelligence ...

probably a bit too late for that thought nowadays

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randcraw
This Kaggle competition was 5 years ago, but sounds awfully similar (selective
molecular binding energy estimation).

[https://www.kaggle.com/c/MerckActivity](https://www.kaggle.com/c/MerckActivity)

It was won by Dahl, Salakhutdinov, Jaitly, Jordan-Squire, and Geoff Hinton
using deep learning.

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nyxtom
Why make predictions about chemistry when you can simulate molecules in
totality?

[https://www.chemistryworld.com/news/quantum-computer-
simulat...](https://www.chemistryworld.com/news/quantum-computer-simulates-
hydrogen-molecule-/1010041.article)

