Model ensembles are simple and effective tools for estimating the prediction uncertainty of deep learning atomistic force fields. Despite this, widespread adoption of ensemble-based uncertainty quantification (UQ) techniques is limited by the high computational costs incurred by ensembles during both training and inference. In this work we leverage the cumulative distribution functions (CDFs) of per-sample errors obtained over the course of training to efficiently represent the model ensemble, and couple them with a distance-based similarity search in the model latent space. Using these tools, we develop a simple UQ metric (which we call LTAU) that leverages the strengths of ensemble-based techniques without requiring the evaluation of multiple models during either training or inference. As an initial test, we apply our method towards estimating the epistemic uncertainty in atomistic force fields (LTAU-FF) and demonstrate that it can be easily calibrated to accurately predict test errors on multiple datasets from the literature. We then illustrate the utility of LTAU-FF in two practical applications: 1) tuning the training-validation gap for an example dataset, and 2) predicting errors in relaxation trajectories on the OC20 IS2RS task. Though in this work we focus on the use of LTAU with deep learning atomistic force fields, we emphasize that it can be readily applied to any regression task, or any ensemble-generation technique, to provide a reliable and easy-to-implement UQ metric.

使用模型集合和累积分布函数提供的模型综合和相似度搜索，发展了一种简单有效的不需要评估多个模型的不确定性量化方法，应用于深度学习原子力场的先验不确定性估计和训练中的错误预测。

LTAU-FF: 原子力场中的不确定性损失轨迹分析