  Artificial intelligence (AI) is rapidly emerging as an enabling tool for
solving various complex materials design problems. This paper aims to review
recent advances in AI-driven materials-by-design and their applications to
energetic materials (EM). Trained with data from numerical simulations and/or
physical experiments, AI models can assimilate trends and patterns within the
design parameter space, identify optimal material designs (micro-morphologies,
combinations of materials in composites, etc.), and point to designs with
superior/targeted property and performance metrics. We review approaches
focusing on such capabilities with respect to the three main stages of
materials-by-design, namely representation learning of microstructure
morphology (i.e., shape descriptors), structure-property-performance (S-P-P)
linkage estimation, and optimization/design exploration. We provide a
perspective view of these methods in terms of their potential, practicality,
and efficacy towards the realization of materials-by-design. Specifically,
methods in the literature are evaluated in terms of their capacity to learn
from a small/limited number of data, computational complexity,
generalizability/scalability to other material species and operating
conditions, interpretability of the model predictions, and the burden of
supervision/data annotation. Finally, we suggest a few promising future
research directions for EM materials-by-design, such as meta-learning, active
learning, Bayesian learning, and semi-/weakly-supervised learning, to bridge
the gap between machine learning research and EM research.
