Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Physically-informed artificial neural networks for atomistic modeling of
  materials   Large-scale atomistic computer simulations of materials heavily rely on
interatomic potentials predicting the potential energy and Newtonian forces on
atoms. Traditional interatomic potentials are based on physical intuition but
contain few adjustable parameters and are usually not accurate. The emerging
machine-learning (ML) potentials achieve highly accurate interpolation between
the energies in a large DFT database but, being purely mathematical
constructions, suffer from poor transferability to unknown structures. We
propose a new approach that can drastically improve the transferability of ML
potentials by informing them of the physical nature of interatomic bonding.
This is achieved by combining a rather general physics-based model (analytical
bond-order potential) with a neural-network regression. The network adjusts the
parameters of the physics-based model on the fly during the simulations
according to the local environments of individual atoms. This approach, called
the physically-informed neural network (PINN) potential, is demonstrated by
developing a general-purpose PINN potential for Al. The potential provides a
DFT-level accuracy of energy predictions and excellent agreement with
experimental and DFT data for a wide range of physical properties. We suggest
that the development of physics-based ML potentials is the most effective way
forward in the field of atomistic simulations.

8
The categories of this paper are: hep-ex
31
The categories of this paper are: ao-sci
37
The categories of this paper are: supr-con
25
The categories of this paper are: patt-sol
27
The categories of this paper are: comp-gas
35
The categories of this paper are: mtrl-th
17
The categories of this paper are: q-fin
13
The categories of this paper are: quant-ph
0
The categories of this paper are: hep-ph
18
The categories of this paper are: econ
23
The categories of this paper are: solv-int
1
The categories of this paper are: cs
11
The categories of this paper are: hep-lat
3
The categories of this paper are: physics
15
The categories of this paper are: nucl-ex
14
The categories of this paper are: math-ph