Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A machine learning approach to predict L-edge x-ray absorption spectra
  of light transition metal ion compounds   Simulation of spectra of x-ray absorption spectroscopy (XAS) at the L-edge is
a well-established and reliable computational tool that, in combination with
experimental measurements, reveals details about the local electronic structure
and the chemical environment of transition metal ions (TMI). For light TMIs,
model 2p XAS model Hamiltonian approaches (MHA) are fast and accurate in
computing spectra. Here, an alternative method using artificial neural networks
(ANN) is employed. The new approach predicts x-ray absorption spectra at the
L-edge of light transition metals ions for elements from Ti to Ni, including
different oxidation states, from sets of physical input parameters.
Computational performance and accuracy were optimized through a systematic
exploration of ANN design and compared to MHA simulations. While the MHA
remains more accurate due to the statistical nature of the developed machine
learning method, the ANN-based prediction of 2p XAS spectra achieved good
accuracy of more than 99%, in addition to a noticeable advantage in
computational speed. This makes the method intrinsically more suitable for
computational high-throughput setups as well as in support of data-intense
experimental workflows. However, the extrapolation weakness of artificial
neural networks remained for most cases and displayed a strong dependence on
the TMI. For one TMI, an extrapolation accuracy of 78% was maintained.

20
The categories of this paper are: acc-phys
31
The categories of this paper are: ao-sci
1
The categories of this paper are: cs
29
The categories of this paper are: funct-an
28
The categories of this paper are: alg-geom
36
The categories of this paper are: cmp-lg
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The categories of this paper are: dg-ga
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The categories of this paper are: nucl-th
13
The categories of this paper are: quant-ph
8
The categories of this paper are: hep-ex
25
The categories of this paper are: patt-sol
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The categories of this paper are: adap-org
0
The categories of this paper are: hep-ph
14
The categories of this paper are: math-ph
2
The categories of this paper are: math
30
The categories of this paper are: q-alg