Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Comparing molecules and solids across structural and alchemical space   Evaluating the (dis)similarity of crystalline, disordered and molecular
compounds is a critical step in the development of algorithms to navigate
automatically the configuration space of complex materials. For instance, a
structural similarity metric is crucial for classifying structures, searching
chemical space for better compounds and materials, and driving the next
generation of machine-learning techniques for predicting the stability and
properties of molecules and materials. In the last few years several strategies
have been designed to compare atomic coordination environments. In particular,
the Smooth Overlap of Atomic Positions (SOAP) has emerged as an elegant
framework to obtain translation, rotation and permutation-invariant descriptors
of groups of atoms, driven by the design of various classes of machine-learned
inter-atomic potentials. Here we discuss how one can combine such local
descriptors using a Regularized Entropy Match (REMatch) approach to describe
the similarity of both whole molecular and bulk periodic structures,
introducing powerful metrics that enable the navigation of alchemical and
structural complexity within a unified framework. Furthermore, using this
kernel and a ridge regression method we can predict atomization energies for a
database of small organic molecules with a mean absolute error below 1kcal/mol,
reaching an important milestone in the application of machine-learning
techniques to the evaluation of molecular properties.

15
The categories of this paper are: nucl-ex
23
The categories of this paper are: solv-int
11
The categories of this paper are: hep-lat
35
The categories of this paper are: mtrl-th
27
The categories of this paper are: comp-gas
26
The categories of this paper are: bayes-an
5
The categories of this paper are: gr-qc
9
The categories of this paper are: nlin
18
The categories of this paper are: econ
22
The categories of this paper are: chao-dyn
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The categories of this paper are: q-fin
29
The categories of this paper are: funct-an
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The categories of this paper are: alg-geom
30
The categories of this paper are: q-alg
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The categories of this paper are: patt-sol
32
The categories of this paper are: atom-ph