C.1 More details on datasets and models being explained For text datasets, We employ three-layer convolutional neural networks. Due to the large number of parameters in the target model (over 1.6 million), we do not implement Surrogate derivative: We first transform Eqn. We then follow Y eh et al. T arget derivative: We directly adopt Eqn. ( t 1) ( t 1) For last layer embeddings and neural tangent kernels, we directly use Eqn. We train 5 models simultaneously on a single GPU for speed up.

We propose a general class of sample based explanations of machine learning models, which we term generalized representers . To measure the effect of a training sample on a model's test prediction, generalized representers use two components: a global sample importance that quantifies the importance of the training point to the model and is invariant to test samples, and a local sample importance that measures similarity between the training sample and the test point with a kernel.

This study proposes Riesz representer estimation methods based on score matching. The Riesz representer is a key component in debiased machine learning for constructing $\sqrt{n}$-consistent and efficient estimators in causal inference and structural parameter estimation. To estimate the Riesz representer, direct approaches have garnered attention, such as Riesz regression and the covariate balancing propensity score. These approaches can also be interpreted as variants of direct density ratio estimation (DRE) in several applications such as average treatment effect estimation. In DRE, it is well known that flexible models can easily overfit the observed data due to the estimand and the form of the loss function. To address this issue, recent work has proposed modeling the density ratio as a product of multiple intermediate density ratios and estimating it using score-matching techniques, which are often used in the diffusion model literature. We extend score-matching-based DRE methods to Riesz representer estimation. Our proposed method not only mitigates overfitting but also provides insights for causal inference by bridging marginal effects and average policy effects through time score functions.

We propose a general class of sample based explanations of machine learning models, which we term generalized representers . To measure the effect of a training sample on a model's test prediction, generalized representers use two components: a global sample importance that quantifies the importance of the training point to the model and is invariant to test samples, and a local sample importance that measures similarity between the training sample and the test point with a kernel.

Euclidean E(3) equivariant neural networks that employ scalar fields on position-orientation space M(3) have been effectively applied to tasks such as predicting molecular dynamics and properties. To perform equivariant convolutional-like operations in these architectures one needs Euclidean invariant kernels on M(3) x M(3). In practice, a handcrafted collection of invariants is selected, and this collection is then fed into multilayer perceptrons to parametrize the kernels. We rigorously describe an optimal collection of 4 smooth scalar invariants on the whole of M(3) x M(3). With optimal we mean that the collection is independent and universal, meaning that all invariants are pertinent, and any invariant kernel is a function of them. We evaluate two collections of invariants, one universal and one not, using the PONITA neural network architecture. Our experiments show that using a collection of invariants that is universal positively impacts the accuracy of PONITA significantly.

In the era of big data, large-scale, multi-modal datasets are increasingly ubiquitous, offering unprecedented opportunities for predictive modeling and scientific discovery. However, these datasets often exhibit complex heterogeneity, such as covariate shift, posterior drift, and missing modalities, that can hinder the accuracy of existing prediction algorithms. To address these challenges, we propose a novel Representation Retrieval ($R^2$) framework, which integrates a representation learning module (the representer) with a sparsity-induced machine learning model (the learner). Moreover, we introduce the notion of "integrativeness" for representers, characterized by the effective data sources used in learning representers, and propose a Selective Integration Penalty (SIP) to explicitly improve the property. Theoretically, we demonstrate that the $R^2$ framework relaxes the conventional full-sharing assumption in multi-task learning, allowing for partially shared structures, and that SIP can improve the convergence rate of the excess risk bound. Extensive simulation studies validate the empirical performance of our framework, and applications to two real-world datasets further confirm its superiority over existing approaches.

Incorporating invariance information is important for many learning problems. To exploit invariances, most existing methods resort to approximations that either lead to expensive optimization problems such as semi-definite programming, or rely on separation oracles to retain tractability. Some methods further limit the space of functions and settle for non-convex models. In this paper, we propose a framework for learning in reproducing kernel Hilbert spaces (RKHS) using local invariances that explicitly characterize the behavior of the target function around data instances. These invariances are compactly encoded as linear functionals whose value are penalized by some loss function. Based on a representer theorem that we establish, our formulation can be efficiently optimized via a convex program. For the representer theorem to hold, the linear functionals are required to be bounded in the RKHS, and we show that this is true for a variety of commonly used RKHS and invariances. Experiments on learning with unlabeled data and transform invariances show that the proposed method yields better or similar results compared with the state of the art.

We propose a general class of sample based explanations of machine learning models, which we term generalized representers. To measure the effect of a training sample on a model's test prediction, generalized representers use two components: a global sample importance that quantifies the importance of the training point to the model and is invariant to test samples, and a local sample importance that measures similarity between the training sample and the test point with a kernel. A key contribution of the paper is to show that generalized representers are the only class of sample based explanations satisfying a natural set of axiomatic properties. We discuss approaches to extract global importances given a kernel, and also natural choices of kernels given modern non-linear models. As we show, many popular existing sample based explanations could be cast as generalized representers with particular choices of kernels and approaches to extract global importances. Additionally, we conduct empirical comparisons of different generalized representers on two image and two text classification datasets.

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of $\ell_1$ regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.