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The discovery of new compounds and materials has a fundamental impact on industrial and economic development. The discovery process is increasingly supported by computational approaches as they provide efficient means to uncover promising targets. In the past two decades, we have witnessed tremendous growth in the drug discovery field due to the implementation of virtual high-throughput screening (HTPS) techniques. Recently, these techniques have been embraced in various materials applications, such as catalysis, energy materials, optoelectronics, photovoltaics, etc., thereby developing into a promising tool for the discovery of nextgeneration materials. In addition to the discovery of new materials, these HTPS studies provide a solid data foundation for rational design approaches as well as guidance for experimental partners. In this chapter, we review recent HTPS efforts undertaken for new materials for photovoltaics, gas separation, optical devices, and OLEDs. We also review HTPS projects for catalyst materials for various important reactions, such as the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and carbon dioxide reduction reaction (CO2RR).