Questions tagged [machine-learning]

for questions about applications of machine learning algorithms to chemistry, not the machine learning methods themselves. Often bridging cheminformatics and computational chemistry, these methods consider how to represent chemical data to ML methods, accuracy thereof, and applications of chemical interest.

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6
votes
1answer
101 views

On diagonal terms in the Coulomb matrix

I have seen many machine learning algorithms for prediction of quantum chemistry properties that use Coulomb matrix as their input. Coulomb matrix is defined as, $$\boldsymbol{M}_{i j}^{\mathrm{...
6
votes
1answer
216 views

Accuracy of Quantum Chemistry ML models

I am trying to compare the performance of few Quantum Chemistry property prediction ML models. I was looking at the following table from DOI: 10.1039/c7sc02664a The problem is that it does not ...
2
votes
1answer
187 views

Molecular orbital energies prediction with ML algorithms

In the recent years, computational chemistry community has focused on Machine Learning algorithms to predict molecular properties. Unfortunately, many of the authors of such papers are not chemists, ...
4
votes
1answer
89 views

QM9 dataset with chirality

I am trying to find chiral centers of molecules in QM9 dataset. Browsing their SMILES representation, I noticed SMILES yield using datasets.get_qm9(GGNNPreprocessor(), return_smiles=True) don't ...
2
votes
0answers
54 views

Chirality as atom feature

I have been reading some literature on molecular energy prediction using machine learning techniques and I have noticed that one of the input parameters in many of the available models is "chirality". ...
12
votes
3answers
858 views

What are datasets containing molecules with more than 38 heavy atoms?

I have been testing a machine learning approach for molecular energy prediction. The current dataset that I have is QM9, which is consist of molecules with up to 9 heavy atoms. I was wondering if ...
4
votes
1answer
84 views

Given advancements of computational power an machine learning, how is it still not possible to predict products from chemical reactions? [closed]

Given that it seems every answer to this question is that it is "impossible to predict the outcome of a chemical reaction." Is chemistry just trial and error? Given how fundamental and revolutionary a ...
9
votes
2answers
421 views

Why can't equations of state be replaced by machine learning models?

The Peng-Robinson equation of state, for example, has no underlying physical meaning, and is just a model that was fit to data. Computer scientists have developed much, much better models for data ...
24
votes
4answers
5k views

Does chemistry need machine learning? [closed]

In many fields of science (e.g. biology, medicine, psychology, statistics, physics), machine learning and artificial intelligence techniques are becoming more and more popular to analyze data. Is it ...