Materials data science

• Computer aided materials design
• Computational databases and high-throughput calculations
• Machine learning and cheminformatics
• Natural language processing
• Benchmarking

Data science (Wikipedia)

D Ongari, L Talirz, B Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution, ACS Cent Sci 6, 1890 (2020)

J M Cole, A Design-to-Device Pipeline for Data-Driven Materials Discovery, ACR 53, 599 (2020)

J J de Pablo etal, New frontiers for the materials genome initiative, npj Comput Mater 2019, 41 (2019)

M Aykol etal, The Materials Research Platform: Defining the Requirements from User Stories, Matter 1, 1433 (2019)

K Rajan, Materials Informatics: The Materials Gene and Big Data, Annu Rev Mater Res 45, 153 (2015)

G Schneider, Virtual screening: an endless staircase?, Nature Reviews Drug Discovery 9, 273 (2010)

Miscellaneous

M Oliveira etal, The CECAM electronic structure library and the modular software development paradigm, JCP 153, 024117 (2020)