arXiv:2602.08849stat.MLcond-mat.mtrl-sci2026-02

自动识别并降权噪声数据,让机器学习势函数训练更稳定可靠。

Cutting Through the Noise: On-the-fly Outlier Detection for Robust Training of Machine Learning Interatomic Potentials

  • 用指数移动平均追踪损失分布,实时无监督检测异常样本。
  • 单次训练即提升精度,液体水扩散系数恢复准确,误差降低三倍。
  • 适合处理大规模不完美数据集,无需专家干预或重复训练。

机器学习原子间势函数的准确性受参考数据中数值噪声的影响。这些噪声常源于未收敛或不一致的电子结构计算,难以识别。现有缓解策略如人工过滤或迭代修正异常值,需大量专家投入或多次昂贵重训练,难以扩展至大数据集。本文提出一种在线异常检测方法,在单次训练中自动降权噪声样本,无需额外参考计算。通过指数移动平均跟踪损失分布,该无监督方法在训练过程中持续识别异常值。实验表明,该方法可防止过拟合,性能媲美迭代修正基线,但开销显著降低。在使用未收敛参考数据训练液体水模型时,成功恢复了准确的物理可观测量,包括扩散系数。此外,我们在SPICE数据集上训练有机化学基础模型,将能量误差降低三倍,验证了其可扩展性。该框架为不同规模数据集提供了简单、自动化的鲁棒建模方案。

原文摘要 · Abstract (English)

The accuracy of machine learning interatomic potentials suffers from reference data that contains 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 an on-the-fly outlier detection scheme that automatically down-weights 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 energy errors by a factor of three. This framework provides a simple, automated solution for training robust models on imperfect datasets across dataset sizes.

机器学习势异常检测数据降噪分子模拟

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。