Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries

Arghya Bhowmik, Maitane Berecibar, Montse Casas-Cabanas, Gabor Csanyi, Robert Dominko, Kersti Hermansson, M. Rosa Palacin, Helge S. Stein, Tejs Vegge*

*Corresponding author for this work

Research output: Contribution to journalReviewpeer-review

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BATTERY 2030+ targets the development of a chemistry neutral platform for accelerating the development of new sustainable high-performance batteries. Here, a description is given of how the AI-assisted toolkits and methodologies developed in BATTERY 2030+ can be transferred and applied to representative examples of future battery chemistries, materials, and concepts. This perspective highlights some of the main scientific and technological challenges facing emerging low-technology readiness level (TRL) battery chemistries and concepts, and specifically how the AI-assisted toolkit developed within BIG-MAP and other BATTERY 2030+ projects can be applied to resolve these. The methodological perspectives and challenges in areas like predictive long time- and length-scale simulations of multi-species systems, dynamic processes at battery interfaces, deep learned multi-scaling and explainable AI, as well as AI-assisted materials characterization, self-driving labs, closed-loop optimization, and AI for advanced sensing and self-healing are introduced. A description is given of tools and modules can be transferred to be applied to a select set of emerging low-TRL battery chemistries and concepts covering multivalent anodes, metal-sulfur/oxygen systems, non-crystalline, nano-structured and disordered systems, organic battery materials, and bulk vs. interface-limited batteries.
Original languageEnglish
Article number2102698
JournalAdvanced Energy Materials
Issue number17
Number of pages20
Publication statusPublished - 2022


  • Autonomous discovery
  • Batteries
  • Explainable AI
  • Interface dynamics
  • Multi-sourced multi-scaling


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