# PolyMon: A Unified Framework for Polymer Property Prediction

arXiv: https://arxiv.org/abs/2603.13303 · HTML: https://mlsanity.com/paper/2603.13303/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 18 of its 70 references that are in the map.
- First posted on arXiv 2 Mar 2026.

## Builds on (most cited first, 18 of 18)

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [XGBoost: A Scalable Tree Boosting System](https://mlsanity.com/paper/1603.02754/) (2016)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [How Attentive are Graph Attention Networks?](https://mlsanity.com/paper/2105.14491/) (2021)
- [Recipe for a General, Powerful, Scalable Graph Transformer](https://mlsanity.com/paper/2205.12454/) (2022)
- [KAN: Kolmogorov-Arnold Networks](https://mlsanity.com/paper/2404.19756/) (2024)
- [Masked Label Prediction: Unified Message Passing Model for Semi-Supervised Classification](https://mlsanity.com/paper/2009.03509/) (2020)
- [Principal Neighbourhood Aggregation for Graph Nets](https://mlsanity.com/paper/2004.05718/) (2020)
- [Analyzing Learned Molecular Representations for Property Prediction](https://mlsanity.com/paper/1904.01561/) (2019)
- [Snapshot Ensembles: Train 1, get M for free](https://mlsanity.com/paper/1704.00109/) (2017)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [Kolmogorov-Arnold Networks are Radial Basis Function Networks](https://mlsanity.com/paper/2405.06721/) (2024)
- [polyBERT: A chemical language model to enable fully machine-driven ultrafast polymer informatics](https://mlsanity.com/paper/2209.14803/) (2022)
- [TransPolymer: a Transformer-based language model for polymer property predictions](https://mlsanity.com/paper/2209.01307/) (2022)
- [A graph representation of molecular ensembles for polymer property prediction](https://mlsanity.com/paper/2205.08619/) (2022)
- [Soft Gradient Boosting Machine](https://mlsanity.com/paper/2006.04059/) (2020)
- [PolyCL: Contrastive Learning for Polymer Representation Learning via Explicit and Implicit Augmentations](https://mlsanity.com/paper/2408.07556/) (2024)
- [Representing Polymers as Periodic Graphs with Learned Descriptors for Accurate Polymer Property Predictions](https://mlsanity.com/paper/2205.13757/) (2022)

## Abstract (arXiv)

Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present PolyMon, a unified and accessible framework that integrates multiple polymer representations, machine learning methods, and training strategies within a single, accessible platform. PolyMon supports various descriptors and graph construction strategies for polymer representations, and includes a wide range of models, from tabular models to graph neural networks, along with flexible training strategies including multi-fidelity learning, Delta-learning, active learning, and ensemble learning. Using five key polymer properties as benchmarks, we perform systematic evaluations to assess how representations and models affect predictive performance. These case studies further illustrate how different training strategies can be applied within a consistent workflow to leverage limited data and incorporate physical model derived information. Overall, PolyMon provides a comprehensive and extensible foundation for benchmarking and advancing machine learning-based polymer property prediction. The code is available at github.com/fate1997/polymon.