The main goal of Nature Computational Science is to promote innovative applications of computing technology in various scientific fields, including but not limited to bioinformatics, chemical informatics, geographic informatics, computational physics, cosmology, materials science, and urban science. The content published in the journal covers both fundamental and applied research, including breakthrough algorithms, tools, and frameworks, as well as new insights and solutions to challenging real-world problems discovered through innovative ways of utilizing computing power.

As an online only journal, Nature Computational Science is able to quickly respond to the latest developments in the scientific community, enabling research results to be shared with global readers at the fastest speed possible. At the same time, the journal also provides readers with accurate and timely background information on the latest developments in the field of computational science by publishing comments, viewpoints, and news and opinion articles, promoting communication and discussion in the academic community.