Questions tagged [machine-learning]

For questions related to the use of machine learning techniques (neural networks, support vector machines, Gaussian process regression, etc) to study material or molecular properties.

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25
votes
2answers
329 views

What is the current status of machine learning applied to materials or molecular systems?

I heard that machine learning techniques on materials use a large quantity of data to make predictions of a variety of features; for instance, a crystal structure. Data collected from empirical or ...
50
votes
3answers
8k views

DeepMind just announced a breakthrough in protein folding, what are the consequences?

There was some recent media reporting about a purported Google breakthrough on applying machine learning techniques to tackle the protein folding problem, as told for example in this news article, ...
22
votes
1answer
171 views

What are some examples of active learning methods used in atomistic machine learning?

Many machine learning attempts in atomistic applications (see this answer) seem to parameterize models on calculated data (i.e., CCSD(T), DFT, etc.). This approach suggests some automatic procedure ...
17
votes
1answer
687 views

Does DeepMind's new protein folding software (AlphaFold) also work well for metalloproteins (proteins with metal cofactors)?

(1) Commonly, the metal is at the active site which needs the most prediction precision. (2) Typically, there is only one (or a few) metals in a protein, which contains far more other atoms. So, the ...