Multi-scale modeling and simulation have become major tools in the design and optimization of novel materials and their processing. Since the establishment of the Computational Materials Science Branch of the Chinese Materials Research Society in 2005, a series of annual international symposia have been organized at Fudan University (2008 and 2013), Tsinghua University (2009), Institute of Metal Research, Chinese Academy of Sciences (IMR, CAS) (2010), Shanghai Institute of Ceramics, CAS (2011), University of Science and Technology Beijing (2012), Institute of Solid State Physics, CAS (2014), Beihang University (2015) and Dalian University of Technology (2016). These symposia have promoted the development of materials computation in China and the participating countries, and were warmly welcomed by the community.