  The length and time scales of atomistic simulations are limited by the
computational cost of the methods used to predict material properties. In
recent years there has been great progress in the use of machine learning
algorithms to develop fast and accurate interatomic potential models, but it
remains a challenge to develop models that generalize well and are fast enough
to be used at extreme time and length scales. To address this challenge, we
have developed a machine learning algorithm based on symbolic regression in the
form of genetic programming that is capable of discovering accurate,
computationally efficient manybody potential models. The key to our approach is
to explore a hypothesis space of models based on fundamental physical
principles and select models within this hypothesis space based on their
accuracy, speed, and simplicity. The focus on simplicity reduces the risk of
overfitting the training data and increases the chances of discovering a model
that generalizes well. Our algorithm was validated by rediscovering an exact
Lennard-Jones potential and a Sutton Chen embedded atom method potential from
training data generated using these models. By using training data generated
from density functional theory calculations, we found potential models for
elemental copper that are simple, as fast as embedded atom models, and capable
of accurately predicting properties outside of their training set. Our approach
requires relatively small sets of training data, making it possible to generate
training data using highly accurate methods at a reasonable computational cost.
We present our approach, the forms of the discovered models, and assessments of
their transferability, accuracy and speed.
