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Abstract - PolyFusionAgent: A Multimodal Foundation Model and Autonomous AI Assistant for Polymer Property Prediction and Inverse Design
Polymer discovery is central to fields ranging from energy storage to biomedicine, but it is hindered by an astronomically large chemical design space and fragmented representations of structure, properties, and prior knowledge. This fragmentation leaves many AI models disconnected from physical and experimental reality, restricting their ability to support directly actionable design decisions. Here we introduce PolyFusionAgent, an interactive framework coupling a multimodal polymer foundation model (PolyFusion) with a tool-augmented, literature-grounded design agent (PolyAgent). PolyFusion aligns complementary polymer views including sequence, topology, 3D geometry, and fingerprints across millions of polymers to learn a shared latent space transferable across chemistries and data regimes, improving thermophysical property prediction and enabling property-conditioned generation of chemically valid, structurally novel polymers beyond the reference design space. PolyAgent closes the design loop by linking prediction and inverse design with evidence retrieval from the polymer literature, proposing, evaluating, and contextualizing hypotheses with explicit precedent in one workflow. Together, PolyFusionAgent enables interactive, evidence-linked polymer discovery combining large-scale representation learning, multimodal chemical knowledge, and verifiable scientific reasoning.
PolyFusionAgent:用于聚合物性质预测与逆向设计的多模态基础模型与自主AI助手 /
PolyFusionAgent: A Multimodal Foundation Model and Autonomous AI Assistant for Polymer Property Prediction and Inverse Design
1️⃣ 一句话总结
本文介绍了一个名为PolyFusionAgent的交互式AI系统,它通过结合一个能理解聚合物多种描述方式(如序列、拓扑结构和3D形状)的学习模型和一个能从文献中检索证据的智能助手,实现了更准确的聚合物性质预测和按需设计全新聚合物分子,从而帮助科学家更快地发现新材料。