Noise-resilient training of machine learning interatomic potentials
Year: 2026
Type: article
Abstract: The accuracy of machine learning interatomic potentials suffers from reference data that contain numerical noise. Often originating from unconverged or inconsistent electronic-structure calculations, this noise is challenging to identify. Existing mitigation strategies, such as manual filtering or iterative refinement of outliers, require either substantial expert effort or multiple expensive retraining cycles, making them difficult to scale to large datasets. Here, we introduce a noise-resilient training method that automatically down-weighs noisy samples, without requiring additional reference calculations. By tracking the loss distribution via an exponential moving average, this unsupervised method identifies outliers throughout a single training run. We show that this approach prevents overfitting and matches the performance of iterative refinement baselines with significantly reduced overhead. The method's effectiveness is demonstrated by recovering accurate physical observables for liquid water from unconverged reference data, including diffusion coefficients. Furthermore, we validate its scalability by training a foundation model for organic chemistry on the SPICE dataset, where it reduces both energy and force errors. This framework provides a simple, automated solution for training robust models on imperfect datasets across dataset sizes.
Source: The Journal of Chemical Physics
DOI: 10.1063/5.0327092
Institution: University of Cambridge
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,500
OpenAlex ID: W7221668930