Quantifying Model Complexity via Functional Decomposition for Better Post-Hoc Interpretability

Post-hoc model-agnostic interpretation methods such as partial dependence plots can be employed to interpret complex machine learning models. While these interpretation methods can be applied regardless of model complexity, they can produce misleading and verbose results if the model is too complex, especially w.r.t. feature interactions. To quantify the complexity of arbitrary machine learning models, we propose model-agnostic complexity measures based on functional decomposition: number of features used, interaction strength and main effect complexity. We show that post-hoc interpretation of models that minimize the three measures is more reliable and compact. Furthermore, we demonstrate the application of these measures in a multi-objective optimization approach which simultaneously minimizes loss and complexity

Quantifying the Preferential Direction of the Model Gradient in Adversarial Training With Projected Gradient Descent

Adversarial training, especially projected gradient descent (PGD), has been the most successful approach for improving robustness against adversarial attacks. After adversarial training, gradients of models with respect to their inputs have a preferential direction. However, the direction of alignment is not mathematically well established, making it difficult to evaluate quantitatively. We propose a novel definition of this direction as the direction of the vector pointing toward the closest point of the support of the closest inaccurate class in decision space. To evaluate the alignment with this direction after adversarial training, we apply a metric that uses generative adversarial networks to produce the smallest residual needed to change the class present in the image. We show that PGD-trained models have a higher alignment than the baseline according to our definition, that our metric presents higher alignment values than a competing metric formulation, and that enforcing this alignment increases the robustness of models.Comment: Updates for second version: added methods/analysis for multiclass datasets; added new references found since last submission; removed claims about interpretability; overall editin

A Mass-Conserving-Perceptron for Machine Learning-Based Modeling of Geoscientific Systems

Although decades of effort have been devoted to building Physical-Conceptual (PC) models for predicting the time-series evolution of geoscientific systems, recent work shows that Machine Learning (ML) based Gated Recurrent Neural Network technology can be used to develop models that are much more accurate. However, the difficulty of extracting physical understanding from ML-based models complicates their utility for enhancing scientific knowledge regarding system structure and function. Here, we propose a physically-interpretable Mass Conserving Perceptron (MCP) as a way to bridge the gap between PC-based and ML-based modeling approaches. The MCP exploits the inherent isomorphism between the directed graph structures underlying both PC models and GRNNs to explicitly represent the mass-conserving nature of physical processes while enabling the functional nature of such processes to be directly learned (in an interpretable manner) from available data using off-the-shelf ML technology. As a proof of concept, we investigate the functional expressivity (capacity) of the MCP, explore its ability to parsimoniously represent the rainfall-runoff (RR) dynamics of the Leaf River Basin, and demonstrate its utility for scientific hypothesis testing. To conclude, we discuss extensions of the concept to enable ML-based physical-conceptual representation of the coupled nature of mass-energy-information flows through geoscientific systems.Comment: 60 pages and 7 figures in the main text. 10 figures, and 10 tables in the supplementary material