# Active rejection enables reliable generalization of universal machine-learning interatomic potentials

arXiv: https://arxiv.org/abs/2607.09456 · HTML: https://mlsanity.com/paper/2607.09456/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 11 of its 41 references that are in the map.
- First posted on arXiv 10 Jul 2026.

## Builds on (most cited first, 11 of 11)

- [XGBoost: A Scalable Tree Boosting System](https://mlsanity.com/paper/1603.02754/) (2016)
- [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)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics](https://mlsanity.com/paper/2204.05249/) (2022)
- [Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics](https://mlsanity.com/paper/1707.09571/) (2017)
- [UMA: A Family of Universal Models for Atoms](https://mlsanity.com/paper/2506.23971/) (2025)
- [The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials](https://mlsanity.com/paper/2205.06643/) (2022)
- [Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction](https://mlsanity.com/paper/2502.12147/) (2025)
- [Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation](https://mlsanity.com/paper/1810.11890/) (2018)
- [PET-MAD, a lightweight universal interatomic potential for advanced materials modeling](https://mlsanity.com/paper/2503.14118/) (2025)

## Abstract (arXiv)

Universal machine learning interatomic potentials (uMLIPs) bridge quantum-mechanical accuracy and large-scale molecular dynamics, but the cost of high-accuracy calculations such as r2SCAN limits training to datasets that remain small relative to the open materials space. Strong average benchmark performance also does not guarantee reliable energy--force predictions for every structure. We propose Adaptive Multi-Teacher Routing (ATR), which reformulates high-fidelity data construction as a structure-wise decision problem under uncertainty. Using a small set of real r2SCAN labels, ATR calibrates multiple pretrained uMLIP teachers and combines structural descriptors, teacher identity, and inter-teacher disagreement to estimate the reliability of each structure--teacher pair. It selects high-confidence predictions for pseudo-label generation and rejects structures for which no teacher is sufficiently reliable. With real r2SCAN labels for only 0.2% of candidate structures, ATR distils 2.89 million traceable r2SCAN-level pseudo-labels for pretraining. On held-out r2SCAN structures and the MP-r2SCAN benchmark, a lightweight CHGNet trained on the ATR-generated dataset consistently outperforms the baseline and non-routed controls. Finite-temperature molecular dynamics further shows that ATR improves dynamical robustness across multiple material systems, maintaining stable trajectories where baseline simulations undergo catastrophic structural collapse. These results establish active rejection as an effective mechanism for converting multiple pretrained uMLIPs into a scalable and reliable data-construction system for high-fidelity uMLIPs.