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Large neural networks are typically trained for a fixed computational budget, creating a rigid trade-off between performance and efficiency that is ill-suited for deployment in resource-constrained or dynamic environments. Existing…

Deep neural networks have shown their profound impact on achieving human level performance in visual saliency prediction. However, it is still unclear how they learn the task and what it means in terms of understanding human visual system.…

Despite their widespread success, the application of deep neural networks to functional data remains scarce today. The infinite dimensionality of functional data means standard learning algorithms can be applied only after appropriate…

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions…

Graph Neural Networks (GNNs) have become increasingly popular for effectively modeling graph-structured data, and attention mechanisms have been pivotal in enabling these models to capture complex patterns. In our study, we reveal a…

Graph neural networks (GNNs) have exhibited exceptional efficacy in a diverse array of applications. However, the sheer size of large-scale graphs presents a significant challenge to real-time inference with GNNs. Although existing Scalable…

Deep neural networks (DNN) have been used successfully in many scientific problems for their high prediction accuracy, but their application to genetic studies remains challenging due to their poor interpretability. In this paper, we…

Decisions made by convolutional neural networks(CNN) can be understood and explained by visualizing discriminative regions on images. To this end, Class Activation Map (CAM) based methods were proposed as powerful interpretation tools,…

Complex-valued neural networks (CVNNs) are a powerful modeling tool for domains where data can be naturally interpreted in terms of complex numbers. However, several analytical properties of the complex domain (e.g., holomorphicity) make…

The representations learned by deep neural networks are difficult to interpret in part due to their large parameter space and the complexities introduced by their multi-layer structure. We introduce a method for computing persistent…

Graph Neural Networks (GNNs) have advanced significantly in handling graph-structured data, but a comprehensive framework for evaluating explainability remains lacking. Existing evaluation frameworks primarily involve post-hoc explanations,…

Understanding the function of individual neurons within language models is essential for mechanistic interpretability research. We propose $\textbf{Neuron to Graph (N2G)}$, a tool which takes a neuron and its dataset examples, and…

Deep reinforcement learning techniques have demonstrated superior performance in a wide variety of environments. As improvements in training algorithms continue at a brisk pace, theoretical or empirical studies on understanding what these…

Self-explainable deep neural networks are a recent class of models that can output ante-hoc local explanations that are faithful to the model's reasoning, and as such represent a step forward toward filling the gap between expressiveness…

A pivotal aspect in the design of neural networks lies in selecting activation functions, crucial for introducing nonlinear structures that capture intricate input-output patterns. While the effectiveness of adaptive or trainable activation…

At the heart of neural network force fields (NNFFs) is the architecture of neural networks, where the capacity to model complex interactions is typically enhanced through widening or deepening multilayer perceptrons (MLPs) or by increasing…

We propose stochastic, non-parametric activation functions that are fully learnable and individual to each neuron. Complexity and the risk of overfitting are controlled by placing a Gaussian process prior over these functions. The result is…

Gaussian Process (GP) models are a powerful tool in probabilistic machine learning with a solid theoretical foundation. Thanks to current advances, modeling complex data with GPs is becoming increasingly feasible, which makes them an…

Calibrating the confidence of neural network classifiers is essential for quantifying the reliability of their predictions during inference. However, conventional Gaussian Process (GP) calibration methods often fail to capture the internal…

Symbolic discovery of governing equations is a long-standing goal in scientific machine learning, yet a fundamental trade-off persists between interpretability and scalable learning. Classical symbolic regression methods yield explicit…