The conference proceeding of ICMMCS 2021 presents most recent scientific and technological advances in the fields of engineering mathematics and computational science to strengthen the links in the scientific community. It is a collection of high-quality, peer-reviewed research papers presented at the Second International Conference on Mathematical Modeling and Computational Science (ICMMCS 2021), held online during October 29–30, 2021. The topics covered in the book are mathematical logic and foundations, numerical analysis, neural networks, fuzzy set theory, coding theory, higher algebra, number theory, graph theory and combinatory, computation in complex networks, calculus, differential educations and integration, application of soft computing, knowledge engineering, machine learning, artificial intelligence, big data and data analytics, high-performance computing, network and device security, Internet of Things (IoT).