Computational materials design is a rapidly evolving field of challenges and opportunities aiming at development and application of multi-scale methods to simulate, predict and select innovative materials with high accuracy. Today the latest advancements in machine learning, deep learning, internet of things (IoT), big data, and intelligent optimization have highly revolutionized the computational methodologies used for materials design innovation. Such novelties in computation enable the development of problem-specific solvers with vast potential applications in industry and business. This paper reviews the state of the art of technological advancements that machine learning tools, in particular, have brought for materials design innovation. Further via presenting a case study the potential of such novel computational tools are discussed for the virtual design and simulation of innovative materials in modeling the fundamental properties and behavior of a wide range of multi-scale materials design problems.