# Predicting Atomistic Transitions with Transformers

arXiv: https://arxiv.org/abs/2603.06526 · HTML: https://mlsanity.com/paper/2603.06526/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 4 of its 29 references that are in the map.
- First posted on arXiv 5 Mar 2026.

## Builds on (most cited first, 4 of 4)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [Neural Ordinary Differential Equations](https://mlsanity.com/paper/1806.07366/) (2018)
- [Reconstructing Richtmyer-Meshkov instabilities from noisy radiographs using low dimensional features and attention-based neural networks](https://mlsanity.com/paper/2408.00985/) (2024)

## Abstract (arXiv)

Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely computationally intensive. Even with large-scale, accelerated material simulations, the computational cost constrains the applicable domain in practice. Machine learning models, with the potential to learn the complex emergent behaviors governing atomistic transitions as a fast surrogate model, have great promise to predict transitions with a vastly reduced computational cost. Here, we demonstrate how transformers can be trained to predict atomistic transitions in nano-clusters. We show how we evaluate physical validity of the predictions and how a multitude of additional, different microstates can be generated by slightly varying the data provided to the model.