# Active Learning Strategies for Efficient Machine-Learned Interatomic Potentials Across Diverse Material Systems

arXiv: https://arxiv.org/abs/2601.06916 · HTML: https://mlsanity.com/paper/2601.06916/

## Key facts

- Cited by 1 papers in the map (data through 14 Oct 2026).
- Builds on 5 of its 36 references that are in the map.
- First posted on arXiv 11 Jan 2026.

## Builds on (most cited first, 5 of 5)

- [Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning](https://mlsanity.com/paper/1506.02142/) (2015)
- [Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles](https://mlsanity.com/paper/1612.01474/) (2016)
- [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)
- [Active Learning for Deep Object Detection](https://mlsanity.com/paper/1809.09875/) (2018)

## Built on by (most cited first, 1 of 1)

- [Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs](https://mlsanity.com/paper/2605.03964/) (2026)

## Abstract (arXiv)

Efficient materials discovery requires reducing costly first-principles calculations for training machine-learned interatomic potentials (MLIPs). We develop an active learning (AL) framework that iteratively selects informative structures from the Materials Project and Open Quantum Materials Database (OQMD) using compositional and property-based descriptors with a neural network ensemble model. Query-by-Committee enables real-time uncertainty quantification. We compare four strategies: random sampling (baseline), uncertainty-based sampling, diversity-based sampling (k-means clustering with farthest-point refinement), and a hybrid approach. Experiments across four material systems (C, Si, Fe, and TiO2) with 5 random seeds demonstrate that diversity sampling achieves competitive or superior performance, with 10.9% improvement on TiO2. Our approach achieves equivalent accuracy with 5-13% fewer labeled samples than random baselines. The complete pipeline executes on Google Colab in under 4 hours per system using less than 8 GB RAM, democratizing MLIP development for resource-limited researchers. Open-source code and configurations are available on GitHub. This multi-system evaluation provides practical guidelines for data-efficient MLIP training and highlights integration with symmetry-aware architectures as a promising future direction.