performance and cost are not satisfactory while the energy density of conventional LIBs have almost reached the theoretical maximum. To further advance current LIBs, numerous efforts have been devoted to the exploration of new electrode and electrolyte materials. [3] The historical material research has heavily relied on either "trial-and-error" processes or serendipity, both of which require the vast numbers of tedious experiments (Figure 1a). Such intuition-based approaches are often time-consuming and inefficient, which cannot avoid the consumption of many manpower and material resources. In the past 50 years, computational chemistry, such as firstprinciples (FP) calculations, [4,5] quantum mechanics, [6] molecular dynamics (MD) [7] and Monte Carlo techniques, [8] has become a mature approach to complement and aid experimental studies for predicting and designing new materials. With the rapid development of high-performance computations, density functional theory (DFT) has been widely applied to high-throughput property prediction, which is conducive to the development of materials databases, such as Inorganic Crystal Structure Database (ICSD), [9] Cambridge Structural Database, [10] the Materials Project [11] database, AFLOWLIB consortium, [12] Open Quantum Materials Database, [13] Harvard Clean Energy Project, [14] Electronic Structure Project, [15] MaterialGo, [16] and so on. However,
Lithium-ion batteries (LIBs) are vital energy-storage devices in modern society. However, the performance and cost are still not satisfactory in terms of energy density, power density, cycle life, safety, etc. To further improve the performance of batteries, traditional "trial-and-error" processes require a vast number of tedious experiments. Computational chemistry and artificial intelligence (AI) can significantly accelerate the research and development of novel battery systems. Herein, a heterogeneous category of AI technology for predicting and discovering battery materials and estimating the state of the battery system is reviewed. Successful examples, the challenges of deploying AI in real-world scenarios, and an integrated framework are analyzed and outlined. The state-of-the-art research about the applications of ML in the property prediction and battery discovery, including electrolyte and electrode materials, are further summarized. Meanwhile, the prediction of battery states is also provided. Finally, various existing challenges and the framework to tackle the challenges on the further development of machine learning for rechargeable LIBs are proposed.