用AI模型+智能助手,自动设计新型聚合物并验证科学依据。
PolyFusionAgent: A Multimodal Foundation Model and Autonomous AI Assistant for Polymer Property Prediction and Inverse Design

- 构建多模态聚合物基础模型,统一序列、结构、几何等信息
- 可生成化学合法且新颖的聚合物,提升热物理性质预测精度
- 结合文献检索实现可追溯的设计闭环,适合材料研发人员
聚合物发现对能源存储、生物医学等领域至关重要,但受限于庞大的化学设计空间及结构、性质与知识表示的碎片化。这种割裂使许多AI模型脱离物理与实验现实,难以支持可行动的设计决策。本文提出PolyFusionAgent,一个将多模态聚合物基础模型(PolyFusion)与工具增强、文献驱动的设计代理(PolyAgent)相结合的交互式框架。PolyFusion通过整合数百万种聚合物的序列、拓扑、3D几何和指纹信息,在共享潜在空间中学习跨化学体系与数据场景的通用表示,提升热物理性质预测能力,并实现性质条件下的化学合法、结构新颖聚合物生成,突破现有设计空间限制。PolyAgent通过连接预测与逆向设计,从聚合物文献中检索证据,实现假设的提出、评估与上下文化,全流程具可追溯性。PolyFusionAgent实现了大规模表征学习、多模态化学知识与可验证科学推理的融合,支持交互式、有证据支撑的聚合物发现。
原文摘要 · Abstract (English)
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.
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