Artificial Intelligence for Electrolyte Design: Going Beyond the Molecular Paradigm

Electrolytes are fundamental to the function of batteries. They transport ions between the electrodes, while remaining inert in the harsh electrochemical environment the electrodes create. Designing electrolytes is a challenging, multidimensional problem that is unique from typical materials discovery or molecular design efforts: for one, a candidate electrolyte must satisfy tens of properties simultaneously. Second, the design space is immense. Electrolytes are chemical mixtures consisting of organic molecules and inorganic salt; thus, designing an electrolyte formulation for Li-ion batteries involves the combinatorial challenge of selecting a small number of organic molecules and a lithium-containing inorganic salt from a seemingly endless number of options, while accurately predicting all the key properties for each candidate formulation.