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Computational sustainability meets materials science

Computational sustainability harnesses computing and artificial intelligence for human well-being and the protection of our planet. Materials science is central to many sustainability challenges. Exploiting synergies between computational sustainability and materials science advances both fields, furthering the ultimate goal of establishing a sustainable future.

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  1. Gomes, Carla et al. Computational sustain- ability: Computing for a better world and a sustainable future. Commun. ACM 62, 56–65 (2019).

    Article  Google Scholar 

  2. Rolnick, D. et al. Tackling climate change with machine learning. Preprint at (2019).

  3. Chatterjee, Deya & Rao, Shrisha. Computational sustainability: A socio-technical perspective. ACM Comput. Surv. 53, 1–29 (2020).

    Article  Google Scholar 

  4. Ball, Philip. Learning from the big picture. Nat. Mater. 17, 1062–1062 (2018).

    Article  CAS  Google Scholar 

  5. Green, Martin L., Espinal, Laura, Traversa, Enrico & Amis, Eric J. Materials for sustainable development. MRS Bull. 37, 303–309 (2012).

    Article  Google Scholar 

  6. Tabor, Daniel P. et al. Accelerating the discovery of materials for clean energy in the era of smart automation. Nat. Rev. Mater. 3, 5–20 (2018).

    Article  CAS  Google Scholar 

  7. Rosenberg, Kenneth V. et al. Decline of the north american avifauna. Science 366, 120–124 (2019).

    Article  CAS  Google Scholar 

  8. Chen, D., Xue, Y. & Gomes, C. End-to-end learning for the deep multivariate probit model. Proc. Mach. Learn. Res. 80, 932–941 (2018).

    Google Scholar 

  9. Kong, Shufeng, Guevarra, Dan, Gomes, Carla P. & Gregoire, John M. Materials representation and transfer learning for multi-property prediction. Appl. Phys. Rev. (2021).

    Article  Google Scholar 

  10. Di Chen, et al. Automating crystal-structure phase mapping by combining deep learning with constraint reasoning. Nat. Mach. Intell. (in the press).

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Computational sustainability research has been supported by an Expedition in Computing from the US National Science Foundation (NSF; CCF-1522054). eBird has been supported by the Leon Levy Foundation, the Wolf Creek Foundation, and NSF (DBI-1939187). Materials science research has also been supported by the AFOSR Multidisciplinary University Research Initiative (MURI) Program FA9550-18-1-0136, US DOE Award No.DE-SC0020383, and an award from the Toyota Research Institute.

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Correspondence to Carla P. Gomes.

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Institute for Computational Sustainability:

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Materials Project:

Our Common Future:

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Gomes, C.P., Fink, D., van Dover, R.B. et al. Computational sustainability meets materials science. Nat Rev Mater 6, 645–647 (2021).

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