Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Predicting the Activity and Selectivity of Bimetallic Metal Catalysts
  for Ethanol Reforming using Machine Learning   Machine learning is ideally suited for the pattern detection in large uniform
datasets, but consistent experimental datasets on catalyst studies are often
small. Here we demonstrate how a combination of machine learning and
first-principles calculations can be used to extract knowledge from a
relatively small set of experimental data. The approach is based on combining a
complex machine-learning model trained on a computational library of
transition-state energies with simple linear regression models of experimental
catalytic activities and selectivities from the literature. Using the combined
model, we identify the key C-C bond scission reactions involved in ethanol
reforming and perform a computational screening for ethanol reforming on
monolayer bimetallic catalysts with architectures TM-Pt-Pt(111) and
Pt-TM-Pt(111) (TM = 3d transition metals). The model also predicts four
promising catalyst compositions for future experimental studies. The approach
is not limited to ethanol reforming but is of general use for the
interpretation of experimental observations as well as for the computational
discovery of catalytic materials.

13
The categories of this paper are: quant-ph
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The categories of this paper are: bayes-an
24
The categories of this paper are: dg-ga
17
The categories of this paper are: q-fin
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The categories of this paper are: hep-ex
22
The categories of this paper are: chao-dyn
2
The categories of this paper are: math
35
The categories of this paper are: mtrl-th
14
The categories of this paper are: math-ph
28
The categories of this paper are: alg-geom
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The categories of this paper are: hep-lat
33
The categories of this paper are: plasm-ph
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The categories of this paper are: supr-con
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The categories of this paper are: solv-int
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The categories of this paper are: cmp-lg
30
The categories of this paper are: q-alg