# Kolmogorov-Arnold graph neural networks for chemically informed prediction tasks on inorganic nanomaterials

arXiv: https://arxiv.org/abs/2512.19494 · HTML: https://mlsanity.com/paper/2512.19494/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 17 of its 25 references that are in the map.
- First posted on arXiv 22 Dec 2025.

## Builds on (most cited first, 17 of 17)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Inductive Representation Learning on Large Graphs](https://mlsanity.com/paper/1706.02216/) (2017)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Optuna: A Next-generation Hyperparameter Optimization Framework](https://mlsanity.com/paper/1907.10902/) (2019)
- [Dynamic Graph CNN for Learning on Point Clouds](https://mlsanity.com/paper/1801.07829/) (2018)
- [MoleculeNet: A Benchmark for Molecular Machine Learning](https://mlsanity.com/paper/1703.00564/) (2017)
- [KAN: Kolmogorov-Arnold Networks](https://mlsanity.com/paper/2404.19756/) (2024)
- [Gated Graph Recurrent Neural Networks](https://mlsanity.com/paper/2002.01038/) (2020)
- [GKAN: Graph Kolmogorov-Arnold Networks](https://mlsanity.com/paper/2406.06470/) (2024)
- [Error bounds for deep ReLU networks using the Kolmogorov--Arnold superposition theorem](https://mlsanity.com/paper/1906.11945/) (2019)
- [KAGNNs: Kolmogorov-Arnold Networks meet Graph Learning](https://mlsanity.com/paper/2406.18380/) (2024)
- [Enhancing Graph Collaborative Filtering with FourierKAN Feature Transformation](https://mlsanity.com/paper/2406.01034/) (2024)
- [GraphKAN: Enhancing Feature Extraction with Graph Kolmogorov Arnold Networks](https://mlsanity.com/paper/2406.13597/) (2024)
- [Kolmogorov-Arnold Graph Neural Networks](https://mlsanity.com/paper/2406.18354/) (2024)
- [CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning](https://mlsanity.com/paper/2402.13221/) (2024)

## Abstract (arXiv)

The recent development of Kolmogorov-Arnold Networks (KANs) has found its application in the field of Graph Neural Networks (GNNs) particularly in molecular data modeling and potential drug discovery. Kolmogorov-Arnold Graph Neural Networks (KAGNNs) expand on the existing set of GNN models with KAN-based counterparts. KAGNNs have been demonstrably successful in surpassing the accuracy of MultiLayer Perceptron (MLP)-based GNNs in the task of molecular property prediction. These models were widely tested on the graph datasets consisting of organic molecules. In this study, we explore the application of KAGNNs towards inorganic nanomaterials. In 2024, a large scale inorganic nanomaterials dataset was published under the title CHILI (Chemically-Informed Large-scale Inorganic Nanomaterials Dataset), and various MLP-based GNNs have been tested on this dataset. We adapt and test our own KAGNNs appropriate for eight defined tasks. Our experiments reveal that, KAGNNs frequently surpass the performance of their counterpart GNNs. Most notably, on crystal system and space group classification tasks in CHILI-3K, KAGNNs achieve the new state-of-the-art results of 99.5 percent and 96.6 percent accuracy, respectively, compared to the previous 65.7 and 73.3 percent each.