PolyFusionAgent: A Multimodal Foundation Model and Autonomous AI Assistant for Polymer Property Prediction and Inverse Design
Quick Take
PolyFusionAgent integrates a multimodal polymer foundation model with an interactive design agent to enhance polymer discovery. By aligning diverse polymer representations, it improves property prediction and enables the generation of novel polymers, facilitating actionable design decisions in energy storage and biomedicine.
Key Points
- PolyFusion aligns polymer representations like sequence and topology for better predictions.
- The model enables property-conditioned generation of novel polymers beyond existing designs.
- PolyAgent links predictions with literature evidence for informed design decisions.
- The framework supports large-scale representation learning and scientific reasoning.
- It addresses challenges in polymer discovery across various applications.
Article Content
From source RSS / original summaryarXiv:2605. 26543v1 Announce Type: new Abstract: 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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