Comprehensive Workflow for Uncertainty-Aware Ionic Liquid Solvent Discovery
Designing synthesizable materials with targeted properties remains one of the central objectives in materials sciences. Ionic liquids (ILs) are well suited to this goal due to their "tunability", where physical and chemical properties can be precisely customized by modifying their molecular structure, specifically by varying the combination of cations and anions. At the same time, current data-driven property models for ionic liquids often degrade in scarce, noisy, and uneven data regimes, where measurements cover only a small fraction of chemical space and a limited range of thermodynamic conditions. This makes out-of-distribution screening brittle: even when point predictions look plaus...
| Authors | Alexander Lobo, Urvi Awasthi, Leonid Zhukov |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 12 October 2026 |
| Last updated at source | 12 October 2026 |
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