Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Deep Dive into Machine Learning Density Functional Theory for
  Materials Science and Chemistry   With the growth of computational resources, the scope of electronic structure
simulations has increased greatly. Artificial intelligence and robust data
analysis hold the promise to accelerate large-scale simulations and their
analysis to hitherto unattainable scales. Machine learning is a rapidly growing
field for the processing of such complex datasets. It has recently gained
traction in the domain of electronic structure simulations, where density
functional theory takes the prominent role of the most widely used electronic
structure method. Thus, DFT calculations represent one of the largest loads on
academic high-performance computing systems across the world. Accelerating
these with machine learning can reduce the resources required and enables
simulations of larger systems. Hence, the combination of density functional
theory and machine learning has the potential to rapidly advance electronic
structure applications such as in-silico materials discovery and the search for
new chemical reaction pathways. We provide the theoretical background of both
density functional theory and machine learning on a generally accessible level.
This serves as the basis of our comprehensive review including research
articles up to December 2020 in chemistry and materials science that employ
machine-learning techniques. In our analysis, we categorize the body of
research into main threads and extract impactful results. We conclude our
review with an outlook on exciting research directions in terms of a citation
analysis.

25
The categories of this paper are: patt-sol
33
The categories of this paper are: plasm-ph
28
The categories of this paper are: alg-geom
10
The categories of this paper are: q-bio
37
The categories of this paper are: supr-con
12
The categories of this paper are: nucl-th
29
The categories of this paper are: funct-an
7
The categories of this paper are: hep-th
3
The categories of this paper are: physics
31
The categories of this paper are: ao-sci
2
The categories of this paper are: math
27
The categories of this paper are: comp-gas
5
The categories of this paper are: gr-qc
13
The categories of this paper are: quant-ph
16
The categories of this paper are: stat
18
The categories of this paper are: econ