Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Explainable Machine Learning for Materials Discovery: Predicting the
  Potentially Formable Nd-Fe-B Crystal Structures and Extracting
  Structure-Stability Relationship   New Nd-Fe-B crystal structures can be formed via the elemental substitution
of LATX host structures, including lanthanides LA, transition metals T, and
light elements X as B, C, N, and O. The 5967 samples of ternary LATX materials
that are collected are then used as the host structures. For each host crystal
structure, a substituted crystal structure is created by substituting all
lanthanide sites with Nd, all transition metal sites with Fe, and all light
element sites with B. High throughput first-principles calculations are applied
to evaluate the phase stability of the newly created crystal structures, and 20
of them are found to be potentially formable. A data driven approach based on
supervised and unsupervised learning techniques is applied to estimate the
stability and analyze the structure stability relationship of the newly created
NdFeB crystal structures. For predicting the stability for the newly created
NdFeB structures, three supervised learning models, kernel ridge regression,
logistic classification, and decision tree model, are learned from the LATX
host crystal structures; the models achieve the maximum accuracy and recall
scores of 70.4 and 68.7 percent, respectively. On the other hand, our proposed
unsupervised learning model based on the integration of descriptor-relevance
analysis and a Gaussian mixture model achieves accuracy and recall score of
72.9 and 82.1 percent, respectively, which are significantly better than those
of the supervised models. While capturing and interpreting the structure
stability relationship of the NdFeB crystal structures, the unsupervised
learning model indicates that the average atomic coordination number and
coordination number of the Fe sites are the most important factors in
determining the phase stability of the new substituted NdFeB crystal
structures.

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The categories of this paper are: acc-phys
27
The categories of this paper are: comp-gas
35
The categories of this paper are: mtrl-th
29
The categories of this paper are: funct-an
22
The categories of this paper are: chao-dyn
1
The categories of this paper are: cs
10
The categories of this paper are: q-bio
14
The categories of this paper are: math-ph
12
The categories of this paper are: nucl-th
37
The categories of this paper are: supr-con
15
The categories of this paper are: nucl-ex
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: quant-ph
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The categories of this paper are: q-fin
0
The categories of this paper are: hep-ph