Explosive (sometimes literally!) growth of Li-ion batteries which has enabled the electronics and electric vehicle revolutions over the past two decades has also raised geopolitical concerns about lithium reserve and supply. PNNL’s researchers are working towards building next-generation batteries based on new chemistries such as sodium, magnesium, zinc, and vanadium ions, along with small organic molecules, which would ensure our energy security and resiliency. In particular, the organic chemistry route for new batteries is promising, but the number of possible molecules which could play this role (over a billion!) is daunting. This presentation will discuss our recent successes in finding viable molecules through intuition, and also describe our ongoing efforts to use artificial intelligence towards designing optimal candidates.