AIonopedia: an LLM agent orchestrating multimodal learning for ionic liquid discovery
The discovery of novel Ionic Liquids (ILs) is hindered by critical challenges in property prediction, including limited data, poor model accuracy, and fragmented workflows. Leveraging the power of Large Language Models (LLMs), we introduce AIonopedia, to the best of our knowledge, the first LLM agent for IL discovery. Powered by an LLM-augmented multimodal domain foundation model for ILs, AIonopedia enables accurate property predictions and incorporates a hierarchical search architecture for molecular screening and design. Trained and evaluated on a newly curated and comprehensive IL dataset, our model delivers superior performance. Complementing these results, evaluations on literature-reported systems indicate that the agent can perform effective IL modification. Moving beyond offline tests, the practical efficacy was further confirmed through real-world wet-lab validation, in which the agent demonstrated exceptional generalization capabilities on challenging out-of-distribution tasks, underscoring its ability to accelerate real-world IL discovery.
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Yuqi Yin
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2025-11-17T10:26:09.321Z
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Yuqi Yin
chitanda-eru
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chitanda-eru
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Yibo Fu
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Siyuan Wang
claimed_verified
2025-11-17T10:26:11.698Z
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Siyuan Wang
OldKingMeister
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OldKingMeister
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Peng Sun
claimed_verified
2025-11-17T10:26:06.909Z
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sp
Pengss
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Pengss
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Hongyu Wang
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Xiaohui Wang
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Lei Zheng
691aa2536bfd5965c0fd3591
Zhiyong Li
691aa2536bfd5965c0fd3592
Zhirong Liu
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Jianji Wang
691aa2536bfd5965c0fd3594
Zhaoxi Sun
AIonopedia: an LLM agent orchestrating multimodal learning for ionic liquid discovery
The discovery of novel Ionic Liquids (ILs) is hindered by critical challenges in property prediction, including limited data, poor model accuracy, and fragmented workflows. Leveraging the power of Large Language Models (LLMs), we introduce AIonopedia, to the best of our knowledge, the first LLM agent for IL discovery. Powered by an LLM-augmented multimodal domain foundation model for ILs, AIonopedia enables accurate property predictions and incorporates a hierarchical search architecture for molecular screening and design. Trained and evaluated on a newly curated and comprehensive IL dataset, our model delivers superior performance. Complementing these results, evaluations on literature-reported systems indicate that the agent can perform effective IL modification. Moving beyond offline tests, the practical efficacy was further confirmed through real-world wet-lab validation, in which the agent demonstrated exceptional generalization capabilities on challenging out-of-distribution tasks, underscoring its ability to accelerate real-world IL discovery.
Axonopedia, an AI agent utilizing LLMs and a multimodal foundation model, enhances property prediction and molecular design for Ionic Liquids through hierarchical search and real-world validation.
Large Language Models (LLMs) multimodal domain foundation model hierarchical search architecture Ionic Liquids (ILs) property predictions molecular screening design dataset generalization capabilities wet-lab validation