Modern machine learning often relies on optimizing a neural network's parameters using a loss function to learn complex features. Beyond training, examining the loss function with respect to a network's parameters (i.e., as a loss landscape) can reveal insights into the architecture and learning process. While the local structure of the loss landscape surrounding an individual solution can be characterized using a variety of approaches, the global structure of a loss landscape, which includes potentially many local minima corresponding to different solutions, remains far more difficult to conceptualize and visualize. To address this difficulty, we introduce LossLens, a visual analytics framework that explores loss landscapes at multiple scales. LossLens integrates metrics from global and local scales into a comprehensive visual representation, enhancing model diagnostics. We demonstrate LossLens through two case studies: visualizing how residual connections influence a ResNet-20, and visualizing how physical parameters influence a physics-informed neural network (PINN) solving a simple convection problem.

In machine learning, a loss function measures the difference between model predictions and ground-truth (or target) values. For neural network models, visualizing how this loss changes as model parameters are varied can provide insights into the local structure of the so-called loss landscape (e.g., smoothness) as well as global properties of the underlying model (e.g., generalization performance). While various methods for visualizing the loss landscape have been proposed, many approaches limit sampling to just one or two directions, ignoring potentially relevant information in this extremely high-dimensional space. This paper introduces a new representation based on topological data analysis that enables the visualization of higher-dimensional loss landscapes. After describing this new topological landscape profile representation, we show how the shape of loss landscapes can reveal new details about model performance and learning dynamics, highlighting several use cases, including image segmentation (e.g., UNet) and scientific machine learning (e.g., physics-informed neural networks). Through these examples, we provide new insights into how loss landscapes vary across distinct hyperparameter spaces: we find that the topology of the loss landscape is simpler for better-performing models; and we observe greater variation in the shape of loss landscapes near transitions from low to high model performance.

Characterizing the loss of a neural network with respect to model parameters, i.e., the loss landscape, can provide valuable insights into properties of that model. Various methods for visualizing loss landscapes have been proposed, but less emphasis has been placed on quantifying and extracting actionable and reproducible insights from these complex representations. Inspired by powerful tools from topological data analysis (TDA) for summarizing the structure of high-dimensional data, here we characterize the underlying shape (or topology) of loss landscapes, quantifying the topology to reveal new insights about neural networks. To relate our findings to the machine learning (ML) literature, we compute simple performance metrics (e.g., accuracy, error), and we characterize the local structure of loss landscapes using Hessian-based metrics (e.g., largest eigenvalue, trace, eigenvalue spectral density). Following this approach, we study established models from image pattern recognition (e.g., ResNets) and scientific ML (e.g., physics-informed neural networks), and we show how quantifying the shape of loss landscapes can provide new insights into model performance and learning dynamics.

We study deceptive fairness attacks on graphs to answer the following question: How can we achieve poisoning attacks on a graph learning model to exacerbate the bias deceptively? We answer this question via a bi-level optimization problem and propose a meta learning-based framework named FATE. FATE is broadly applicable with respect to various fairness definitions and graph learning models, as well as arbitrary choices of manipulation operations. We further instantiate FATE to attack statistical parity and individual fairness on graph neural networks. We conduct extensive experimental evaluations on real-world datasets in the task of semi-supervised node classification. The experimental results demonstrate that FATE could amplify the bias of graph neural networks with or without fairness consideration while maintaining the utility on the downstream task. We hope this paper provides insights into the adversarial robustness of fair graph learning and can shed light on designing robust and fair graph learning in future studies.

Geographic regression models of various descriptions are often applied to identify patterns and anomalies in the determinants of spatially distributed observations. These types of analyses focus on answering why questions about underlying spatial phenomena, e.g., why is crime higher in this locale, why do children in one school district outperform those in another, etc.? Answers to these questions require explanations of the model structure, the choice of parameters, and contextualization of the findings with respect to their geographic context. This is particularly true for local forms of regression models which are focused on the role of locational context in determining human behavior. In this paper, we present GeoExplainer, a visual analytics framework designed to support analysts in creating explanative documentation that summarizes and contextualizes their spatial analyses. As analysts create their spatial models, our framework flags potential issues with model parameter selections, utilizes template-based text generation to summarize model outputs, and links with external knowledge repositories to provide annotations that help to explain the model results. As analysts explore the model results, all visualizations and annotations can be captured in an interactive report generation widget. We demonstrate our framework using a case study modeling the determinants of voting in the 2016 US Presidential Election.

In graph machine learning, data collection, sharing, and analysis often involve multiple parties, each of which may require varying levels of data security and privacy. To this end, preserving privacy is of great importance in protecting sensitive information. In the era of big data, the relationships among data entities have become unprecedentedly complex, and more applications utilize advanced data structures (i.e., graphs) that can support network structures and relevant attribute information. To date, many graph-based AI models have been proposed (e.g., graph neural networks) for various domain tasks, like computer vision and natural language processing. In this paper, we focus on reviewing privacy-preserving techniques of graph machine learning. We systematically review related works from the data to the computational aspects. We first review methods for generating privacy-preserving graph data. Then we describe methods for transmitting privacy-preserved information (e.g., graph model parameters) to realize the optimization-based computation when data sharing among multiple parties is risky or impossible. In addition to discussing relevant theoretical methodology and software tools, we also discuss current challenges and highlight several possible future research opportunities for privacy-preserving graph machine learning. Finally, we envision a unified and comprehensive secure graph machine learning system.

In this paper, we utilized generative models, and reformulate it for problems in molecular dynamics (MD) simulation, by introducing an MD potential energy component to our generative model. By incorporating potential energy as calculated from TorchMD into a conditional generative framework, we attempt to construct a low-potential energy route of transformation between the helix~$\rightarrow$~coil structures of a protein. We show how to add an additional loss function to conditional generative models, motivated by potential energy of molecular configurations, and also present an optimization technique for such an augmented loss function. Our results show the benefit of this additional loss term on synthesizing realistic molecular trajectories.

Algorithmic fairness is becoming increasingly important in data mining and machine learning, and one of the most fundamental notions is group fairness. The vast majority of the existing works on group fairness, with a few exceptions, primarily focus on debiasing with respect to a single sensitive attribute, despite the fact that the co-existence of multiple sensitive attributes (e.g., gender, race, marital status, etc.) in the real-world is commonplace. As such, methods that can ensure a fair learning outcome with respect to all sensitive attributes of concern simultaneously need to be developed. In this paper, we study multi-group fairness in machine learning (MultiFair), where statistical parity, a representative group fairness measure, is guaranteed among demographic groups formed by multiple sensitive attributes of interest. We formulate it as a mutual information minimization problem and propose a generic end-to-end algorithmic framework to solve it. The key idea is to leverage a variational representation of mutual information, which considers the variational distribution between learning outcomes and sensitive attributes, as well as the density ratio between the variational and the original distributions. Our proposed framework is generalizable to many different settings, including other statistical notions of fairness, and could handle any type of learning task equipped with a gradient-based optimizer. Empirical evaluations in the fair classification task on three real-world datasets demonstrate that our proposed framework can effectively debias the classification results with minimal impact to the classification accuracy.

Many statistical learning models hold an assumption that the training data and the future unlabeled data are drawn from the same distribution. However, this assumption is difficult to fulfill in real-world scenarios and creates barriers in reusing existing labels from similar application domains. Transfer Learning is intended to relax this assumption by modeling relationships between domains, and is often applied in deep learning applications to reduce the demand for labeled data and training time. Despite recent advances in exploring deep learning models with visual analytics tools, little work has explored the issue of explaining and diagnosing the knowledge transfer process between deep learning models. In this paper, we present a visual analytics framework for the multi-level exploration of the transfer learning processes when training deep neural networks. Our framework establishes a multi-aspect design to explain how the learned knowledge from the existing model is transferred into the new learning task when training deep neural networks. Based on a comprehensive requirement and task analysis, we employ descriptive visualization with performance measures and detailed inspections of model behaviors from the statistical, instance, feature, and model structure levels. We demonstrate our framework through two case studies on image classification by fine-tuning AlexNets to illustrate how analysts can utilize our framework.

Concept drift is a phenomenon in which the distribution of a data stream changes over time in unforeseen ways, causing prediction models built on historical data to become inaccurate. While a variety of automated methods have been developed to identify when concept drift occurs, there is limited support for analysts who need to understand and correct their models when drift is detected. In this paper, we present a visual analytics method, DriftVis, to support model builders and analysts in the identification and correction of concept drift in streaming data. DriftVis combines a distribution-based drift detection method with a streaming scatterplot to support the analysis of drift caused by the distribution changes of data streams and to explore the impact of these changes on the model's accuracy. A quantitative experiment and two case studies on weather prediction and text classification have been conducted to demonstrate our proposed tool and illustrate how visual analytics can be used to support the detection, examination, and correction of concept drift.