Data-Driven Insights into the High-Throughput Design of Weakly Solvating Electrolytes for Lithium Metal Batteries.

Abstract

Weakly solvating electrolytes (WSEs) have emerged as an effective strategy for stabilizing lithium (Li) metal anodes. However, their molecular design remains largely empirical, and a unified set of design criteria applicable across chemical families is still lacking. Herein, we establish a quantitative design framework that encodes structural motifs and key physicochemical properties of 236 875 organic molecules into six transferable descriptors governing Li⁺ solvation. Through a hierarchical and chemistry-informed screening workflow, this vast chemical space is converted into a tractable weak solvation landscape, from which 643 redox-robust candidates are identified. Clustering and scaffold analysis reveal chemically coherent regions within this landscape and further uncover transferable molecular design handles, most notably α-branching and distributed fluorination, both of which exhibit volcano-type relationships that enable predictable tuning of solvation strength. An interactive visualization platform is further developed to render this landscape readily navigable, thereby enabling similarity-guided discovery and structure-resolved interrogation. By transforming weak solvation from an empirical qualitative label into a quantitatively programmable design coordinate, this work provides an open and generalizable foundation for electrolyte development in Li metal batteries and, more broadly, for data-driven discovery of advanced electrolyte molecules.