PolyFusionAgent: A Multimodal Foundation Model and Autonomous AI Assistant for Polymer Property Prediction and Inverse Design

Researchers introduced PolyFusionAgent, an interactive framework that combines a multimodal polymer foundation model with a literature-grounded design agent to predict polymer properties and generate novel polymer structures. The system aligns sequence, topology, 3D geometry, and fingerprint data across millions of polymers to learn a shared latent space, enabling property-conditioned generation of chemically valid polymers beyond existing design spaces. PolyFusionAgent closes the design loop by linking predictions with evidence retrieved from polymer literature, allowing for interactive, verifiable scientific reasoning in polymer discovery.

arXiv: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.