From the perspective of experimental practice: High-throughput computational screening in photocatalysis

Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors.

Panel Discussion on“Development Trends of Computer Science in the New Era”

At the panel session of the 3rd Global Forum on the Development of Computer Science,attendees had an opportunity to deliberate recent issues affecting computer science departments as a result of the recent growth in the field.6 heads of university computer science departments participated in the discussions,including the moderator,Professor Andrew Yao.The first issue was how universities are managing the growing number of applicants in addition to swelling class sizes.Several approaches were suggested,including increasing faculty hiring,implementing scalable teaching tools,and working closer with other departments through degree programs that integrate computer science with other fields.The second issue was about the position and role of computer science within broader science.Participants generally agreed that all fields are increasingly relying on computer science techniques,and that effectively disseminating these techniques to others is a key to unlocking broader scientific progress.