Machine-learning-enabled interpretation of tribological deformation patterns in large-scale MD data

TL;DR

This paper presents a machine learning workflow that automates the interpretation of atomic-scale deformation patterns in molecular dynamics simulations, enabling efficient classification and understanding of tribological behaviors.

Contribution

It introduces a novel data-driven method combining autoencoders and neural networks to interpret high-dimensional MD data automatically, reducing manual analysis effort.

Findings

Achieved 96% prediction accuracy on deformation pattern classification.

Successfully compressed microstructural images while retaining key features.

Demonstrated potential for automated, predictive tribological modeling.

Abstract

Molecular dynamics (MD) simulations have become indispensable for exploring tribological deformation patterns at the atomic scale. However, transforming the resulting high-dimensional data into interpretable deformation pattern maps remains a resource-intensive and largely manual process. In this work, we introduce a data-driven workflow that automates this interpretation step using unsupervised and supervised learning. Grain-orientation-colored computational tomograph pictures obtained from CuNi alloy simulations were first compressed through an autoencoder to a 32-dimensional global feature vector. Despite this strong compression, the reconstructed images retained the essential microstructural motifs: grain boundaries, stacking faults, twins, and partial lattice rotations, while omitting only the finest defects. The learned representations were then combined with simulation metadata (composition, load, time, temperature, and spatial position) to train a CNN-MLP model to predict the dominant deformation pattern. The resulting model achieves a prediction accuracy of approximately 96% on validation data. A refined evaluation strategy, in which an entire spatial region containing distinct grains was excluded from training, provides a more robust measure of generalization. The approach demonstrates that essential tribological deformation signatures can be automatically identified and classified from structural images using Machine Learning. This proof of concept constitutes a first step towards fully automated, data-driven construction of tribological mechanism maps and, ultimately, toward predictive modeling frameworks that may reduce the need for large-scale MD simulation campaigns.