# Universal crystal material property prediction via multi-view geometric fusion in graph transformers

arXiv: https://arxiv.org/abs/2507.15303 · HTML: https://mlsanity.com/paper/2507.15303/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 22 of its 68 references that are in the map.
- First posted on arXiv 21 Jul 2025.

## Builds on (most cited first, 22 of 22)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [RoBERTa: A Robustly Optimized BERT Pretraining Approach](https://mlsanity.com/paper/1907.11692/) (2019)
- [Fast Graph Representation Learning with PyTorch Geometric](https://mlsanity.com/paper/1903.02428/) (2019)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds](https://mlsanity.com/paper/1802.08219/) (2018)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [Methods for Interpreting and Understanding Deep Neural Networks](https://mlsanity.com/paper/1706.07979/) (2017)
- [Crystal Diffusion Variational Autoencoder for Periodic Material Generation](https://mlsanity.com/paper/2110.06197/) (2021)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction](https://mlsanity.com/paper/2106.06130/) (2021)
- [EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations](https://mlsanity.com/paper/2306.12059/) (2023)
- [Multi-task Self-Supervised Visual Learning](https://mlsanity.com/paper/1708.07860/) (2017)
- [Crystal Structure Prediction by Joint Equivariant Diffusion](https://mlsanity.com/paper/2309.04475/) (2023)
- [Multi-task Self-Supervised Learning for Human Activity Detection](https://mlsanity.com/paper/1907.11879/) (2019)
- [Periodic Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2209.11807/) (2022)
- [Exploring Complementary Strengths of Invariant and Equivariant Representations for Few-Shot Learning](https://mlsanity.com/paper/2103.01315/) (2021)
- [Understanding AdamW through Proximal Methods and Scale-Freeness](https://mlsanity.com/paper/2202.00089/) (2022)
- [Efficient Approximations of Complete Interatomic Potentials for Crystal Property Prediction](https://mlsanity.com/paper/2306.10045/) (2023)
- [Complete and Efficient Graph Transformers for Crystal Material Property Prediction](https://mlsanity.com/paper/2403.11857/) (2024)
- [AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials](https://mlsanity.com/paper/2211.16486/) (2022)
- [PerCNet: Periodic Complete Representation for Crystal Graphs](https://mlsanity.com/paper/2312.14936/) (2023)

## Abstract (arXiv)

Accurately and comprehensively representing crystal structures is critical for advancing machine learning in large-scale crystal materials simulations, however, effectively capturing and leveraging the intricate geometric and topological characteristics of crystal structures remains a core, long-standing challenge for most existing methods in crystal property prediction. Here, we propose MGT, a multi-view graph transformer framework that synergistically fuses SE3 invariant and SO3 equivariant graph representations, which respectively captures rotation-translation invariance and rotation equivariance in crystal geometries. To strategically incorporate these complementary geometric representations, we employ a lightweight mixture of experts router in MGT to adaptively adjust the weight assigned to SE3 and SO3 embeddings based on the specific target task. Compared with previous state-of-the-art models, MGT reduces the mean absolute error by up to 21% on crystal property prediction tasks through multi-task self-supervised pretraining. Ablation experiments and interpretable investigations confirm the effectiveness of each technique implemented in our framework. Additionally, in transfer learning scenarios including crystal catalyst adsorption energy and hybrid perovskite bandgap prediction, MGT achieves performance improvements of up to 58% over existing baselines, demonstrating domain-agnostic scalability across diverse application domains. As evidenced by the above series of studies, we believe that MGT can serve as useful model for crystal material property prediction, providing a valuable tool for the discovery of novel materials.