Prototype-guided transfer of sparse literature knowledge for electrolyte additive discovery

• URL: http://arxiv.org/abs/2609.02209v1
• Date: Wed, 02 Sep 2026 07:21:47 GMT
• Title: Prototype-guided transfer of sparse literature knowledge for electrolyte additive discovery
• Abstract summary: We develop a prototype-guided molecular intelligence that learns transferable structural priors from reported electrolyte additives.<n>For boron-containing additives, ProtoMI combines 126 literature-reported molecules with 179,977 unlabeled candidates.<n>One representative candidate, 4,4,5,5-Tetramethyl-2-[10-[naphthyl)anthracen-9-yl]-1,3,2-dioxaborolane (TNDB), improves high-temperature LiFePO4||graphite cycling at 55 C by 34.93%.
• Score: 6.591863852626518
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: Electrolyte additive discovery remains challenging because experimentally validated molecules are sparse, whereas accessible chemical spaces are vast and largely unlabeled. This challenge is amplified in lithium-ion batteries, where additive performance arises from coupled interfacial reactions rather than a single molecular property. Here, we develop a prototype-guided molecular intelligence, ProtoMI, a literature-driven framework that learns transferable structural priors from reported electrolyte additives and uses them to prioritize candidates in unlabeled chemical space. For boron-containing additives, ProtoMI combines 126 literature-reported molecules with 179,977 unlabeled candidates. Graph contrastive learning identifies seven chemically interpretable prototypes from the reported additives, and prototype guided semi-supervised contrastive learning adapts these prototypes to the candidate space under source-target distribution mismatch. In retrospective temporal validation, ProtoMI achieves enrichment factors of 9.2-45.6 while screening less than 2% of the candidate space. A subsequent translation step identifies four commercially accessible candidates. One representative candidate, 4,4,5,5-Tetramethyl-2-[10-(1naphthyl)anthracen-9-yl]-1,3,2-dioxaborolane (TNDB), improves high-temperature LiFePO4||graphite cycling at 55 °C by 34.93% relative to the baseline electrolyte. An arsenal of characterizations and operando optical fiber Fourier transform infrared spectroscopy suggest that TNDB forms B-containing, F/P/O-modified inorganic interphases, suppresses solvent decomposition and reduces Fe deposition on graphite. This case study shows how sparse literature knowledge can guide experimentally efficient molecular discovery in data-scarce battery-additive spaces.

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