# Quotient Complex Transformer (QCformer) for Perovskite Data Analysis

arXiv: https://arxiv.org/abs/2505.09174 · HTML: https://mlsanity.com/paper/2505.09174/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 24 of its 75 references that are in the map.
- First posted on arXiv 14 May 2025.

## Builds on (most cited first, 24 of 24)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Fast Graph Representation Learning with PyTorch Geometric](https://mlsanity.com/paper/1903.02428/) (2019)
- [Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges](https://mlsanity.com/paper/2104.13478/) (2021)
- [Geometric deep learning: going beyond Euclidean data](https://mlsanity.com/paper/1611.08097/) (2016)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [SE(3)-Transformers: 3D Roto-Translation Equivariant Attention Networks](https://mlsanity.com/paper/2006.10503/) (2020)
- [Weisfeiler and Lehman Go Topological: Message Passing Simplicial Networks](https://mlsanity.com/paper/2103.03212/) (2021)
- [Universal Invariant and Equivariant Graph Neural Networks](https://mlsanity.com/paper/1905.04943/) (2019)
- [Geometric Deep Learning on Molecular Representations](https://mlsanity.com/paper/2107.12375/) (2021)
- [Simplicial Neural Networks](https://mlsanity.com/paper/2010.03633/) (2020)
- [Topological Deep Learning: Going Beyond Graph Data](https://mlsanity.com/paper/2206.00606/) (2022)
- [Fine-Tuned Language Models Generate Stable Inorganic Materials as Text](https://mlsanity.com/paper/2402.04379/) (2024)
- [Periodic Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2209.11807/) (2022)
- [FAENet: Frame Averaging Equivariant GNN for Materials Modeling](https://mlsanity.com/paper/2305.05577/) (2023)
- [A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems](https://mlsanity.com/paper/2312.07511/) (2023)
- [Cell Complex Neural Networks](https://mlsanity.com/paper/2010.00743/) (2020)
- [DScribe: Library of Descriptors for Machine Learning in Materials Science](https://mlsanity.com/paper/1904.08875/) (2019)
- [Architectures of Topological Deep Learning: A Survey of Message-Passing Topological Neural Networks](https://mlsanity.com/paper/2304.10031/) (2023)
- [Simplicial Attention Networks](https://mlsanity.com/paper/2204.09455/) (2022)
- [Complete and Efficient Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2403.11857/) (2024)
- [Equivariant Networks for Crystal Structures](https://mlsanity.com/paper/2211.15420/) (2022)
- [BScNets: Block Simplicial Complex Neural Networks](https://mlsanity.com/paper/2112.06826/) (2021)
- [SGAT: Simplicial Graph Attention Network](https://mlsanity.com/paper/2207.11761/) (2022)
- [Computing persistent homology of directed flag complexes](https://mlsanity.com/paper/1906.10458/) (2019)

## Abstract (arXiv)

The discovery of novel functional materials is crucial in addressing the challenges of sustainable energy generation and climate change. Hybrid organic-inorganic perovskites (HOIPs) have gained attention for their exceptional optoelectronic properties in photovoltaics. Recently, geometric deep learning, particularly graph neural networks (GNNs), has shown strong potential in predicting material properties and guiding material design. However, traditional GNNs often struggle to capture the periodic structures and higher-order interactions prevalent in such systems. To address these limitations, we propose a novel representation based on quotient complexes (QCs) and introduce the Quotient Complex Transformer (QCformer) for material property prediction. A material structure is modeled as a quotient complex, which encodes both pairwise and many-body interactions via simplices of varying dimensions and captures material periodicity through a quotient operation. Our model leverages higher-order features defined on simplices and processes them using a simplex-based Transformer module. We pretrain QCformer on benchmark datasets such as the Materials Project and JARVIS, and fine-tune it on HOIP datasets. The results show that QCformer outperforms state-of-the-art models in HOIP property prediction, demonstrating its effectiveness. The quotient complex representation and QCformer model together contribute a powerful new tool for predictive modeling of perovskite materials.