# Maximizing Efficiency of Dataset Compression for Machine Learning Potentials With Information Theory

arXiv: https://arxiv.org/abs/2511.10561 · HTML: https://mlsanity.com/paper/2511.10561/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 14 of its 60 references that are in the map.
- First posted on arXiv 13 Nov 2025.

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

- [Adam: A Method for Stochastic Optimization](https://mlsanity.com/paper/1412.6980/) (2014)
- [On the Convergence of Adam and Beyond](https://mlsanity.com/paper/1904.09237/) (2019)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields](https://mlsanity.com/paper/2206.07697/) (2022)
- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [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)
- [Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks](https://mlsanity.com/paper/2101.11588/) (2021)
- [Automated discovery of a robust interatomic potential for aluminum](https://mlsanity.com/paper/2003.04934/) (2020)
- [Data efficiency and extrapolation trends in neural network interatomic potentials](https://mlsanity.com/paper/2302.05823/) (2023)
- [Model-free quantification of completeness, uncertainties, and outliers in atomistic machine learning using information theory](https://mlsanity.com/paper/2404.12367/) (2024)
- [MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform](https://mlsanity.com/paper/2509.20630/) (2025)
- [Enhanced sampling of robust molecular datasets with uncertainty-based collective variables](https://mlsanity.com/paper/2402.03753/) (2024)
- [Unsupervised Atomic Data Mining via Multi-Kernel Graph Autoencoders for Machine Learning Force Fields](https://mlsanity.com/paper/2509.12358/) (2025)

## Abstract (arXiv)

Machine learning interatomic potentials (MLIPs) balance high accuracy and lower costs compared to density functional theory calculations, but their performance often depends on the size and diversity of training datasets. Large datasets improve model accuracy and generalization but are computationally expensive to produce and train on, while smaller datasets risk discarding rare but important atomic environments and compromising MLIP accuracy/reliability. Here, we develop an information-theoretical framework to quantify the efficiency of dataset compression methods and propose an algorithm that maximizes this efficiency. By framing atomistic dataset compression as an instance of the minimum set cover (MSC) problem over atom-centered environments, our method identifies the smallest subset of structures that contains as much information as possible from the original dataset while pruning redundant information. The approach is extensively demonstrated on the GAP-20 and TM23 datasets, and validated on 64 varied datasets from the ColabFit repository. Across all cases, MSC consistently retains outliers, preserves dataset diversity, and reproduces the long-tail distributions of forces even at high compression rates, outperforming other subsampling methods. Furthermore, MLIPs trained on MSC-compressed datasets exhibit reduced error for out-of-distribution data even in low-data regimes. We explain these results using an outlier analysis and show that such quantitative conclusions could not be achieved with conventional dimensionality reduction methods. The algorithm is implemented in the open-source QUESTS package and can be used for several tasks in atomistic modeling, from data subsampling, outlier detection, and training improved MLIPs at a lower cost.