# Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks

arXiv: https://arxiv.org/abs/2401.08627 · HTML: https://mlsanity.com/paper/2401.08627/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 24 of its 80 references that are in the map.
- First posted on arXiv 8 Dec 2023.

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

- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [A Unified Approach to Interpreting Model Predictions](https://mlsanity.com/paper/1705.07874/) (2017)
- [Inductive Representation Learning on Large Graphs](https://mlsanity.com/paper/1706.02216/) (2017)
- [On the Convergence of Adam and Beyond](https://mlsanity.com/paper/1904.09237/) (2019)
- [GNNExplainer: Generating Explanations for Graph Neural Networks](https://mlsanity.com/paper/1903.03894/) (2019)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [SchNet: A continuous-filter convolutional neural network for modeling quantum interactions](https://mlsanity.com/paper/1706.08566/) (2017)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Parameterized Explainer for Graph Neural Network](https://mlsanity.com/paper/2011.04573/) (2020)
- [On Explainability of Graph Neural Networks via Subgraph Explorations](https://mlsanity.com/paper/2102.05152/) (2021)
- [Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs](https://mlsanity.com/paper/2206.11990/) (2022)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials](https://mlsanity.com/paper/2202.02541/) (2022)
- [Graph neural networks for materials science and chemistry](https://mlsanity.com/paper/2208.09481/) (2022)
- [Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective](https://mlsanity.com/paper/1906.11081/) (2019)
- [FAENet: Frame Averaging Equivariant GNN for Materials Modeling](https://mlsanity.com/paper/2305.05577/) (2023)
- [OrphicX: A Causality-Inspired Latent Variable Model for Interpreting Graph Neural Networks](https://mlsanity.com/paper/2203.15209/) (2022)
- [EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations](https://mlsanity.com/paper/2310.02428/) (2023)
- [MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling](https://mlsanity.com/paper/2309.05934/) (2023)
- [Volume Optimal Cycle: Tightest representative cycle of a generator on persistent homology](https://mlsanity.com/paper/1712.05103/) (2017)
- [RegExplainer: Generating Explanations for Graph Neural Networks in Regression Tasks](https://mlsanity.com/paper/2307.07840/) (2023)

## Built on by (most cited first, 2 of 2)

- [ARM-Explainer -- Explaining and improving graph neural network predictions for the maximum clique problem using node features and association rule mining](https://mlsanity.com/paper/2511.22866/) (2025)
- [Learning Graphs through Continuous Information Entropy Fields](https://mlsanity.com/paper/2606.22895/) (2026)

## Abstract (arXiv)

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy barriers (EBs) as an intermediary step shows promise. In this work, we utilize Graph Neural Networks (GNNs) to model MGs and study EBs. We contribute a new dataset for EB prediction and a novel Symmetrized GNN (SymGNN) model that is E(3)-invariant in expectation. SymGNN handles invariance by aggregating over orthogonal transformations of the graph structure. When applied to EB prediction, SymGNN are more accurate than molecular dynamics (MD) local-sampling methods and other machine-learning models. Compared to precise MD simulations, SymGNN reduces the inference time on new MGs from roughly 41 days to less than one second. We apply explanation algorithms to reveal the relationship between structures and EBs. The structures that we identify through explanations match the medium-range order (MRO) hypothesis and possess unique topological properties. Our work enables effective prediction and interpretation of MG EBs, bolstering material science research.