1. 📘 Topic and Domain: Development of an LLM-based agent (AIonopedia) for ionic liquid discovery in chemistry, combining artificial intelligence with materials science.
2. 💡 Previous Research and New Ideas: Based on previous work in LLMs, multimodal learning, and chemical property prediction; introduces a novel approach combining LLM capabilities with specialized tools for automated ionic liquid research.
3. ❓ Problem: Addresses challenges in ionic liquid property prediction including limited data availability, poor model accuracy, and fragmented research workflows that hinder efficient discovery of new ionic liquids.
4. 🛠️ Methods: Implements a two-stage training approach with multimodal contrastive learning, combining molecular graphs, SMILES sequences, and physicochemical descriptors, along with a GPT-5 powered agent that orchestrates multiple specialized tools.
5. 📊 Results and Evaluation: Achieved superior performance across multiple property prediction tasks, demonstrated strong out-of-distribution generalization, and successfully validated through wet-lab experiments, including discovery of a novel phosphorus-centered ionic liquid for NH3 absorption.