Machine Learning-Assisted Discovery of High-Voltage Organic Materials for Rechargeable Batteries

Organic redox compounds are rich in elements and structural diversity, which are an ideal choice for lithium-ion batteries. However, most organic cathode materials show a trade-off between specific capacity and voltage, limiting energy density. By increasing the redox potential of cathode materials, the balance between redox potential and specific capacity can be broken to increase energy density. In this work, we use machine learning to train...