Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Pairwise interactions for Potential energy surfaces and Atomic forces
  with Deep Neural network   Molecular dynamics (MD) simulation, which is considered an important tool for
studying physical and chemical processes at the atomic scale, requires accurate
calculations of energies and forces. Although reliable energies and forces can
be obtained by electronic structure calculations such as those based on density
functional theory (DFT), this approach is computationally expensive. In this
work, we propose a full-stack model using deep neural network (NN) to enhance
the calculation of force and energy, in which the NN is designed to extract the
embedding feature of pairwise interactions of an atom and its neighbors, which
are aggregated to obtain its feature vector for predicting atomic force and
potential energy. By designing the features of the pairwise interactions, we
can control the performance of models and take into account the many-body
effects and other physics of the atomic interactions. Moreover, we demonstrated
that using the Coulomb matrix of the local structures in complement to the
pairwise information, we can improve the prediction of force and energy for
silicon systems and the transferability of our models is confirmed to larger
systems, with high accuracy.

37
The categories of this paper are: supr-con
23
The categories of this paper are: solv-int
19
The categories of this paper are: eess
7
The categories of this paper are: hep-th
33
The categories of this paper are: plasm-ph
5
The categories of this paper are: gr-qc
15
The categories of this paper are: nucl-ex
21
The categories of this paper are: adap-org
12
The categories of this paper are: nucl-th
36
The categories of this paper are: cmp-lg
0
The categories of this paper are: hep-ph
26
The categories of this paper are: bayes-an
3
The categories of this paper are: physics
25
The categories of this paper are: patt-sol
27
The categories of this paper are: comp-gas
30
The categories of this paper are: q-alg