News & Comment

Monitoring and reporting on the environmental impact of computational science research is critical to ensure a more sustainable future.

Social media and other internet platforms are making it even harder for researchers to investigate their effects on society. One way forward is user-sourced data collection of data to be shared among many researchers, using robust ethics tools to protect the interests of research participants and society.

While the increasing availability of data creates unprecedented research opportunities, it is important to understand the provenance of these datasets to ensure reliable data-driven conclusions.

The prediction of stable crystal structures is an important part of designing solid-state crystalline materials with desired properties. Recent advances in structural feature representations and generative neural networks promise the ability to efficiently create new stable structures to use for inverse design and to search for materials with tailored functionalities.

Accelerating climate action requires harnessing the power of decision-support tools in new ways. This vision cannot be realized without interdisciplinary computational scientists that are capable of integrating knowledge from the environmental, social and cognitive sciences.

This month’s Focus issue highlights ongoing work by computational scientists to help address the Sustainable Development Goals, as well as discusses how the sustainability of computational science itself can be improved.

Dr Carla Gomes, Ronald C. and Antonia V. Nielsen Professor of Computing and Information Science, director of the Institute for Computational Sustainability, and co-director of the newly established AI for Science Institute at Cornell University, discusses with Nature Computational Science her research on sustainability and how we can address the world’s most pressing issues little by little.

Proponents often tout quantum computing as a more energy efficient alternative to classical computing methods. However, the extent to which it can reduce energy usage remains unclear, as experts have not yet agreed on metrics to determine its energy consumption.

Dr Y. Shirley Meng, Professor of Molecular Engineering at the University of Chicago and Chief Scientist at the Argonne Collaborative Center for Energy Storage Science (ACCESS), discusses her research on energy storage materials and the importance of multidisciplinary collaborations.

Dr Alexandre Caldas, a Director at the United Nations (UN) as Chief of Country Outreach, Technology and Innovation in the Science Division at the United Nations Environment Programme (UNEP) and Chair of the United Nations Geospatial Network across 40 agencies of the UN, talks to Nature Computational Science about the importance of data availability, the Sustainable Development Goals, and evolving policy.

Dr Michael Falk, professor of Materials Science and Engineering, Mechanical Engineering, and Physics at Johns Hopkins University, talks to Nature Computational Science about his academic training at the intersection of physics and computer science, his research in condensed-matter physics, as well as his experience in improving diversity and inclusion in the physics research community.