# Beyond Force Metrics: Pre-Training MLFFs for Stable MD Simulations

arXiv: https://arxiv.org/abs/2506.14850 · HTML: https://mlsanity.com/paper/2506.14850/

## Key facts

- Cited by 2 papers in the map (data through 14 Oct 2026).
- Builds on 14 of its 31 references that are in the map.
- First posted on arXiv 17 Jun 2025.

## Builds on (most cited first, 14 of 14)

- [UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction](https://mlsanity.com/paper/1802.03426/) (2018)
- [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)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [GemNet: Universal Directional Graph Neural Networks for Molecules](https://mlsanity.com/paper/2106.08903/) (2021)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Machine Learning Force Fields](https://mlsanity.com/paper/2010.07067/) (2020)
- [Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations](https://mlsanity.com/paper/2210.07237/) (2022)
- [Crystal Twins: Self-supervised Learning for Crystalline Material Property Prediction](https://mlsanity.com/paper/2205.01893/) (2022)
- [PeptideBERT: A Language Model based on Transformers for Peptide Property Prediction](https://mlsanity.com/paper/2309.03099/) (2023)
- [Multimodal Language and Graph Learning of Adsorption Configuration in Catalysis](https://mlsanity.com/paper/2401.07408/) (2024)
- [Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators](https://mlsanity.com/paper/2402.13984/) (2024)
- [Adapting OC20-trained EquiformerV2 Models for High-Entropy Materials](https://mlsanity.com/paper/2403.09811/) (2024)

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

- [ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs](https://mlsanity.com/paper/2509.24115/) (2025)
- [MARA: Continuous SE(3)-Equivariant Attention for Molecular Force Fields](https://mlsanity.com/paper/2602.02671/) (2026)

## Abstract (arXiv)

Machine-learning force fields (MLFFs) have emerged as a promising solution for speeding up ab initio molecular dynamics (MD) simulations, where accurate force predictions are critical but often computationally expensive. In this work, we employ GemNet-T, a graph neural network model, as an MLFF and investigate two training strategies: (1) direct training on MD17 (10K samples) without pre-training, and (2) pre-training on the large-scale OC20 dataset followed by fine-tuning on MD17 (10K). While both approaches achieve low force mean absolute errors (MAEs), reaching 5 meV/A per atom, we find that lower force errors do not necessarily guarantee stable MD simulations. Notably, the pre-trained GemNet-T model yields significantly improved simulation stability, sustaining trajectories up to three times longer than the model trained from scratch. By analyzing local properties of the learned force fields, we find that pre-training produces more structured latent representations, smoother force responses to local geometric changes, and more consistent force differences between nearby configurations, all of which contribute to more stable and reliable MD simulations. These findings underscore the value of pre-training on large, diverse datasets to capture complex molecular interactions and highlight that force MAE alone is not always a sufficient metric of MD simulation stability.