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

arXiv: https://arxiv.org/abs/2605.26543 · HTML: https://mlsanity.com/paper/2605.26543/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 16 of its 64 references that are in the map.
- First posted on arXiv 26 May 2026.

## Builds on (most cited first, 16 of 16)

- [Learning Transferable Visual Models From Natural Language Supervision](https://mlsanity.com/paper/2103.00020/) (2021)
- [Retrieval-Augmented Generation for Knowledge-Intensive NLP Tasks](https://mlsanity.com/paper/2005.11401/) (2020)
- [DeBERTa: Decoding-enhanced BERT with Disentangled Attention](https://mlsanity.com/paper/2006.03654/) (2020)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [Efficient and robust approximate nearest neighbor search using Hierarchical Navigable Small World graphs](https://mlsanity.com/paper/1603.09320/) (2016)
- [Junction Tree Variational Autoencoder for Molecular Graph Generation](https://mlsanity.com/paper/1802.04364/) (2018)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [Consistent Estimators for Learning to Defer to an Expert](https://mlsanity.com/paper/2006.01862/) (2020)
- [Multi-modal Molecule Structure-text Model for Text-based Retrieval and Editing](https://mlsanity.com/paper/2212.10789/) (2022)
- [A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural Language](https://mlsanity.com/paper/2209.05481/) (2022)
- [TransPolymer: a Transformer-based language model for polymer property predictions](https://mlsanity.com/paper/2209.01307/) (2022)
- [Benchmarking Retrieval-Augmented Generation for Chemistry](https://mlsanity.com/paper/2505.07671/) (2025)
- [MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction](https://mlsanity.com/paper/2406.04727/) (2024)
- [PolyCL: Contrastive Learning for Polymer Representation Learning via Explicit and Implicit Augmentations](https://mlsanity.com/paper/2408.07556/) (2024)
- [Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph Languages](https://mlsanity.com/paper/2505.22948/) (2025)
- [Polymer Data Challenges in the AI Era: Bridging Gaps for Next-Generation Energy Materials](https://mlsanity.com/paper/2505.13494/) (2025)

## Abstract (arXiv)

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.