Skip to main content

Advertisement

Log in

AutoMat: Automated materials discovery for electrochemical systems

  • Review Article
  • Published:
MRS Bulletin Aims and scope Submit manuscript

Abstract

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, mesoscale, and continuum simulations. We present an automated workflow, AutoMat, which accelerates these computational steps by introducing both automated input generation and management of simulations across scales from first principles to continuum device modeling. Furthermore, we show how to seamlessly integrate multi-fidelity predictions, such as machine learning surrogates or automated robotic experiments “in-the-loop.” The automated framework is implemented with design space search techniques to dramatically accelerate the overall materials discovery pipeline by implicitly learning design features that optimize device performance across several metrics. We discuss the benefits of AutoMat using examples in electrocatalysis and energy storage and highlight lessons learned.

Graphical abstract

This is a preview of subscription content, log in via an institution to check access.

Access this article

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Figure 1
Figure 2
Figure 3

Similar content being viewed by others

References

  1. S.J. Davis, N.S. Lewis, M. Shaner, S. Aggarwal, D. Arent, I.L. Azevedo, S.M. Benson, T. Bradley, J. Brouwer, Y.-M. Chiang, C.T.M. Clack, A. Cohen, S. Doig, J. Edmonds, P. Fennell, C.B. Field, B. Hannegan, B.-M. Hodge, M.I. Hoffert, E. Ingersoll, P. Jaramillo, K.S. Lackner, K.J. Mach, M. Mastrandrea, J. Ogden, P.F. Peterson, D.L. Sanchez, D. Sperling, J. Stagner, J.E. Trancik, C.-J. Yang, K. Caldeira, Science 360(6396), eaas9793 (2018)

    Article  Google Scholar 

  2. G. Krishna, Transp. Res. Interdiscip. Perspect. 10, 100364 (2021)

    Google Scholar 

  3. S. Sripad, V. Viswanathan, ACS Energy Lett. 2(7), 1669 (2017)

    Article  CAS  Google Scholar 

  4. W.L. Fredericks, S. Sripad, G.C. Bower, V. Viswanathan, ACS Energy Lett. 3(12), 2989 (2018)

    Article  CAS  Google Scholar 

  5. The Royal Society (Great Britain), Ammonia: Zero-Carbon Fertiliser, Fuel and Energy Store: Policy Briefing (Royal Society, London, 2020)

    Google Scholar 

  6. L. Ren, S. Zhou, T. Peng, X. Ou, Renew. Sustain. Energy Rev. 143, 110846 (2021)

    Article  CAS  Google Scholar 

  7. R.M. Andrew, Earth Syst. Sci. Data 10(1), 195 (2018)

    Article  Google Scholar 

  8. G. Hautier, A. Jain, S.P. Ong, J. Mater. Sci. 47(21), 7317 (2012)

    Article  CAS  Google Scholar 

  9. A. Jain, S.P. Ong, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson, APL Mater. 1(1), 011002 (2013)

    Article  Google Scholar 

  10. J.E. Saal, S. Kirklin, M. Aykol, B. Meredig, C. Wolverton, JOM 65(11), 1501 (2013)

    Article  CAS  Google Scholar 

  11. R.H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M.B. Nardelli, S. Curtarolo, Comput. Mater. Sci. 93, 178 (2014)

    Article  Google Scholar 

  12. A.J. Medford, A. Vojvodic, J.S. Hummelshøj, J. Voss, F. Abild-Pedersen, F. Studt, T. Bligaard, A. Nilsson, J.K. Nørskov, J. Catal. 328, 36 (2015)

    Article  CAS  Google Scholar 

  13. C. Spöri, P. Briois, H.N. Nong, T. Reier, A. Billard, S. Kühl, D. Teschner, P. Strasser, ACS Catal. 9(8), 6653 (2019)

    Article  Google Scholar 

  14. B. Hammer, J.K. Nørskov, Nature 376(6537), 238 (1995)

    Article  CAS  Google Scholar 

  15. R. Jacobs, J. Hwang, Y. Shao-Horn, D. Morgan, Chem. Mater. 31(3), 785 (2019)

    Article  CAS  Google Scholar 

  16. A.B. Laursen, A.S. Varela, F. Dionigi, H. Fanchiu, C. Miller, O.L. Trinhammer, J. Rossmeisl, S. Dahl, J. Chem. Educ. 89(12), 1595 (2012)

    Article  CAS  Google Scholar 

  17. I.C. Man, H.-Y. Su, F. Calle-Vallejo, H.A. Hansen, J.I. Martínez, N.G. Inoglu, J. Kitchin, T.F. Jaramillo, J.S. Nørskov, J. Rossmeisl, ChemCatChem 3(7), 1159 (2011)

    Article  CAS  Google Scholar 

  18. A.S. Varela, W. Ju, A. Bagger, P. Franco, J. Rossmeisl, P. Strasser, ACS Catal. 9(8), 7270 (2019)

    Article  CAS  Google Scholar 

  19. M. Capdevila-Cortada, Z. Łodziana, N. López, ACS Catal. 6(12), 8370 (2016)

    Article  CAS  Google Scholar 

  20. D. Lin, Y. Liu, Y. Cui, Nat. Nanotechnol. 12(3), 194 (2017)

    Article  CAS  Google Scholar 

  21. R.S. Thompson, D.J. Schroeder, C.M. López, S. Neuhold, J.T. Vaughey, Electrochem. Commun. 13(12), 1369 (2011)

    Article  CAS  Google Scholar 

  22. K. Thanner, A. Varzi, D. Buchholz, S.J. Sedlmaier, S. Passerini, ACS Appl. Mater. Interfaces 12(29), 32851 (2020)

    Article  CAS  Google Scholar 

  23. Z. Yu, Y. Cui, Z. Bao, Cell Rep. Phys. Sci. 1(7), 100119 (2020)

    Article  Google Scholar 

  24. Z. Yu, D.G. Mackanic, W. Michaels, M. Lee, A. Pei, D. Feng, Q. Zhang, Y. Tsao, C.V. Amanchukwu, X. Yan, H. Wang, S. Chen, K. Liu, J. Kang, J. Qin, Y. Cui, Z. Bao, Joule 3(11), 2761 (2019)

    Article  CAS  Google Scholar 

  25. C.E. Rasmussen, in Advanced Lectures on Machine Learning: ML Summer Schools 2003, Canberra, Australia, February 2–14, 2003, Tübingen, Germany, August 4–16, 2003, Revised Lectures, ed. by O. Bousquet, U. von Luxburg, G. Rätsch. Lecture notes in computer science (Springer, Berlin, 2004), pp. 63–71

  26. L. Breiman, Mach. Learn. 45(1), 5 (2001)

    Article  Google Scholar 

  27. Z. Li, M.A. Najeeb, L. Alves, A.Z. Sherman, V. Shekar, P.C. Parrilla, I.M. Pendleton, W. Wang, P.W. Nega, M. Zeller, J. Schrier, A.J. Norquist, E.M. Chan, Chem. Mater. 32(13), 5650 (2020)

    Article  CAS  Google Scholar 

  28. B.P. MacLeod, F.G.L. Parlane, T.D. Morrissey, F. Häse, L.M. Roch, K.E. Dettelbach, R. Moreira, L.P.E. Yunker, M.B. Rooney, J.R. Deeth, V. Lai, G.J. Ng, H. Situ, R.H. Zhang, M.S. Elliott, T.H. Haley, D.J. Dvorak, A. Aspuru-Guzik, J.E. Hein, C.P. Berlinguette, Sci. Adv. 6(20), eaaz8867 (2020)

    Article  CAS  Google Scholar 

  29. X. Du, L. Lüer, T. Heumueller, J. Wagner, C. Berger, T. Osterrieder, J. Wortmann, S. Langner, U. Vongsaysy, M. Bertrand, N. Li, T. Stubhan, J. Hauch, C.J. Brabec, Joule 5(2), 495 (2021)

    Article  CAS  Google Scholar 

  30. Y. Zhao, C. Chen, S. Wei, H. Xiong, F. Hu, Y. Miao, T. Jin, W. Min, Nat. Commun. 12(1), 1305 (2021)

    Article  CAS  Google Scholar 

  31. S. Sarker, R. Tang-Kong, R. Schoeppner, L. Ward, N. Al Hasan, D.G. Van Campen, I. Takeuchi, J. Hattrick-Simpers, A. Zakutayev, C.E. Packard, A. Mehta, Appl. Phys. Rev. 9(1), 011403 (2022)

    Article  CAS  Google Scholar 

  32. A.E. Gongora, B. Xu, W. Perry. C. Okoye, P. Riley, K.G. Reyes, E.F. Morgan, K.A. Brown, Sci. Adv. 6(15), eaaz1708 (2020)

    Article  Google Scholar 

  33. P.M. Attia, A. Grover, N. Jin, K.A. Severson, T.M. Markov, Y.-H. Liao, M.H. Chen, B. Cheong, N. Perkins, Z. Yang, P.K. Herring, M. Aykol, S.J. Harris, R.D. Braatz, S. Ermon, W.C. Chueh, Nature 578(7795), 397 (2020)

    Article  CAS  Google Scholar 

  34. J.F. Whitacre, J. Mitchell, A. Dave, W. Wu, S. Burke, V. Viswanathan, J. Electrochem. Soc. 166(16), A4181 (2019)

    Article  CAS  Google Scholar 

  35. A. Dave, J. Mitchell, K. Kandasamy, H. Wang, S. Burke, B. Paria, B. Póczos, J. Whitacre, V. Viswanathan, Cell Rep. Phys. Sci. 1(12), 100264 (2020)

    Article  CAS  Google Scholar 

  36. A. Dave, J. Mitchell, S. Burke, H. Lin, J. Whitacre, V. Viswanathan, Machine Learning (cs.LG); Robotics (cs.RO) (2021). https://doi.org/10.48550/arXiv.2111.14786

    Article  Google Scholar 

  37. P. Nikolaev, D. Hooper, F. Webber, R. Rao, K. Decker, M. Krein, J. Poleski, R. Barto, B. Maruyama, NPJ Comput. Mater. 2(1), 16031 (2016)

    Article  Google Scholar 

  38. J. Chang, P. Nikolaev, J. Carpena-Núñez, R. Rao, K. Decker, A.E. Islam, J. Kim, M.A. Pitt, J.I. Myung, B. Maruyama, Sci. Rep. 10(1), 9040 (2020). https://doi.org/10.1038/s41598-020-64397-3

    Article  CAS  Google Scholar 

  39. A.G. Kusne, H. Yu, C. Wu, H. Zhang, J. Hattrick-Simpers, B. DeCost, S. Sarker, C. Oses, C. Toher, S. Curtarolo, A.V. Davydov, R. Agarwal, L.A. Bendersky, M. Li, A. Mehta, I. Takeuchi, Nat. Commun. 11(1), 5966 (2020)

    Article  CAS  Google Scholar 

  40. A.Y. Fong, L. Pellouchoud, M. Davidson, R.C. Walroth, C. Church, E. Tcareva, L. Wu, K. Peterson, B. Meredig, C.J. Tassone, J. Chem. Phys. 154(22), 224201 (2021)

    Article  CAS  Google Scholar 

  41. H. Tao, T. Wu, S. Kheiri, M. Aldeghi, A. Aspuru-Guzik, E. Kumacheva, Adv. Funct. Mater. 31(51), 2106725 (2021)

    Article  CAS  Google Scholar 

  42. C.B. Wahl, M. Aykol, J.H. Swisher, J.H. Montoya, S.K. Suram, C.A. Mirkin, Sci. Adv. 7(52), eabj5505 (2021)

    Article  CAS  Google Scholar 

  43. A.E. Siemenn, E. Shaulsky, M. Beveridge, T. Buonassisi, S.M. Hashmi, I. Drori, ACS Appl. Mater. Interfaces 14(3), 4668 (2022)

    Article  CAS  Google Scholar 

  44. H.C. Herbol, W. Hu, P. Frazier, P. Clancy, M. Poloczek, NPJ Comput. Mater. 4(1), 51 (2018)

    Article  Google Scholar 

  45. R.A. Flores, C. Paolucci, K.T. Winther, A. Jain, J.A. Garrido Torres, M. Aykol, J. Montoya, J.K. Nørskov, M. Bajdich, T. Bligaard, Chem. Mater. 32(13), 5854 (2020)

    Article  CAS  Google Scholar 

  46. F.T. Bölle, N.R. Mathiesen, A.J. Nielsen, T. Vegge, J.M. Garcia-Lastra, I.E. Castelli,  Batter. Supercaps 3(6), 488 (2020)

    Article  Google Scholar 

  47. E. Antono, N.N. Matsuzawa, J. Ling, J.E. Saal, H. Arai, M. Sasago, E. Fujii, J. Phys. Chem. A 124(40), 8330 (2020)

    Article  CAS  Google Scholar 

  48. T. Menke, F. Häse, S. Gustavsson, A.J. Kerman, W.D. Oliver, A. Aspuru-Guzik, NPJ Quantum Inf. 7(1), 49 (2021)

    Article  Google Scholar 

  49. J. Ling, M. Hutchinson, E. Antono, S. Paradiso, B. Meredig, Integr. Mater. Manuf. Innov. 6(3), 207 (2017)

    Article  Google Scholar 

  50. B.H.R. Suryanto, H.-L. Du, D. Wang, J. Chen, A.N. Simonov, D.R. MacFarlane, Nat. Catal. 2(4), 290 (2019)

    Article  CAS  Google Scholar 

  51. G. Giannakakis, M. Flytzani-Stephanopoulos, E.C.H. Sykes, Acc. Chem. Res. 52(1), 237 (2018)

    Article  Google Scholar 

  52. R.T. Hannagan, G. Giannakakis, M. Flytzani-Stephanopoulos, E.C.H. Sykes, Chem. Rev. 120(21), 12044 (2020)

    Article  CAS  Google Scholar 

  53. J.H. Montoya, C. Tsai, A. Vojvodic, J.K. Nørskov, ChemSusChem 8(13), 2180 (2015)

    Article  CAS  Google Scholar 

  54. B. Liu, J.-G. Zhang, W. Xu, Joule 2(5), 833 (2018)

    Article  CAS  Google Scholar 

  55. Z. Yu, H. Wang, X. Kong, W. Huang, Y. Tsao, D.G. Mackanic, K. Wang, X. Wang, W. Huang, S. Choudhury, Y. Zheng, C.V. Amanchukwu, S.T. Hung, Y. Ma, E.G. Lomeli, J. Qin, Y. Cui, Z. Bao, Nat. Energy 5(7), 526 (2020)

    Article  CAS  Google Scholar 

  56. G.M. Hobold, J. Lopez, R. Guo, N. Minafra, A. Banerjee, Y.S. Meng, Y. Shao-Horn, B.M. Gallant, Nat. Energy 6(10), 951 (2021)

    Article  CAS  Google Scholar 

  57. V. Sulzer, S.G. Marquis, R. Timms, M. Robinson, S.J. Chapman, J. Open Res. Softw. 9, 14 (2021)

    Article  Google Scholar 

  58. D.G.A. Smith, L.A. Burns, A.C. Simmonett, R.M. Parrish, M.C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A.M. James, S. Lehtola, J.P. Misiewicz, M. Scheurer, R.A. Shaw, J.B. Schriber, Y. Xie, Z.L. Glick, D.A. Sirianni, J.S. O'Brien, J.M. Waldrop, A. Kumar, E.G. Hohenstein, B.P. Pritchard, B.R. Brooks, H.F. Schaeffer III, A.Y. Sokolov, K. Patkowski, A.E. DePrince III, U. Bozkaya, R.A. King, F.A. Evangelista, J.M. Turney, T.D. Crawford, C.D. Sherrrill, J. Chem. Phys. 152(18), 184108 (2020)

    Article  CAS  Google Scholar 

  59. B. Ramsundar, K. Leswing, P. Eastman, V. Pande, Deep Learning for the Life Sciences (O’Reilly Media, Sebastopol, 2019)

    Google Scholar 

  60. W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives, J. Am. Chem. Soc. 118(45), 11225 (1996)

    Article  CAS  Google Scholar 

  61. A.P. Thompson, H.M. Aktulga, R. Berger, D.S. Bolintineanu, W.M. Brown, P.S. Crozier, P.J. in 't Veld, A. Kohlmeyer, S.G. Moore, T.D. Nguyen, R. Shan, M.J. Stevens, J. Tranchida, C. Trott, S.J. Plimpton, Comput. Phys. Commun. 271, 108171 (2022)

    Article  CAS  Google Scholar 

  62. M. Liu, A. Grinberg Dana, M.S. Johnson, M.J. Goldman, A. Jocher, A.M. Payne, C.A. Grambow, K. Han, N.W. Yee, E.J. Mazeau, K. Blondal, R.H. West, C.F. Goldsmith, W.H. Green, J. Chem. Inf. Model. 61(6), 2686 (2021)

    Article  CAS  Google Scholar 

  63. V. Sulzer, P. Mohtat, S. Pannala, J.B. Siegel, A.G. Stefanopoulou, J. Electrochem. Soc. 168(12), 120531 (2021)

    Article  CAS  Google Scholar 

Download references

Acknowledgments

The information, data, or work presented herein were funded in part by the Advanced Research Projects Agency-Energy (ARPA-E), US Department of Energy, under Award No. DE-AR0001211. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Venkatasubramanian Viswanathan.

Ethics declarations

Conflict of interest

On behalf of all authors, the corresponding author states that there is no conflict of interest.

Supplementary information

Below is the link to the electronic supplementary material.

Supplementary file1 (PDF 134 kb)

Rights and permissions

Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Annevelink, E., Kurchin, R., Muckley, E. et al. AutoMat: Automated materials discovery for electrochemical systems. MRS Bulletin 47, 1036–1044 (2022). https://doi.org/10.1557/s43577-022-00424-0

Download citation

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1557/s43577-022-00424-0

Keywords

Navigation