Data with underlying nonlinear structure are collected across numerous application domains, necessitating new data processing and analysis methods adapted to nonlinear domain structure. Riemannanian manifolds present a rich environment in which to develop such tools, as manifold-valued data arise in a variety of scientific settings, and Riemannian geometry provides a solid theoretical grounding for geometric data analysis. Low-rank approximations, such as nonnegative matrix factorization (NMF), are the foundation of many Euclidean data analysis methods, so adaptations of these factorizations for manifold-valued data are important building blocks for further development of manifold data analysis. In this work, we propose curvature corrected nonnegative manifold data factorization (CC-NMDF) as a geometry-aware method for extracting interpretable factors from manifold-valued data, analogous to nonnegative matrix factorization. We develop an efficient iterative algorithm for computing CC-NMDF and demonstrate our method on real-world diffusion tensor magnetic resonance imaging data.

Link prediction is a widely studied task in Graph Representation Learning (GRL) for modeling relational data. The early theories in GRL were based on the assumption of a symmetric adjacency matrix, reflecting an undirected setting. As a result, much of the following state-of-the-art research has continued to operate under this symmetry assumption, even though real-world data often involve crucial information conveyed through the direction of relationships. This oversight limits the ability of these models to fully capture the complexity of directed interactions. In this paper, we focus on the challenge of directed link prediction by evaluating key heuristics that have been successful in undirected settings. We propose simple but effective adaptations of these heuristics to the directed link prediction task and demonstrate that these modifications produce competitive performance compared to the leading Graph Neural Networks (GNNs) originally designed for undirected graphs. Through an extensive set of experiments, we derive insights that inform the development of a novel framework for directed link prediction, which not only surpasses baseline methods but also outperforms state-of-the-art GNNs on multiple benchmarks.

Knowing where a particular species can or cannot be found on Earth is crucial for ecological research and conservation efforts. By mapping the spatial ranges of all species, we would obtain deeper insights into how global biodiversity is affected by climate change and habitat loss. However, accurate range estimates are only available for a relatively small proportion of all known species. For the majority of the remaining species, we often only have a small number of records denoting the spatial locations where they have previously been observed. We outline a new approach for few-shot species range estimation to address the challenge of accurately estimating the range of a species from limited data. During inference, our model takes a set of spatial locations as input, along with optional metadata such as text or an image, and outputs a species encoding that can be used to predict the range of a previously unseen species in feed-forward manner. We validate our method on two challenging benchmarks, where we obtain state-of-the-art range estimation performance, in a fraction of the compute time, compared to recent alternative approaches.

Coastal regions are particularly vulnerable to the impacts of rising sea levels and extreme weather events. Accurate real-time forecasting of hydrodynamic processes in these areas is essential for infrastructure planning and climate adaptation. In this study, we present the Multiple-Input Temporal Operator Network (MITONet), a novel autoregressive neural emulator that employs dimensionality reduction to efficiently approximate high-dimensional numerical solvers for complex, nonlinear problems that are governed by time-dependent, parameterized partial differential equations. Although MITONet is applicable to a wide range of problems, we showcase its capabilities by forecasting regional tide-driven dynamics described by the two-dimensional shallow-water equations, while incorporating initial conditions, boundary conditions, and a varying domain parameter. We demonstrate MITONet's performance in a real-world application, highlighting its ability to make accurate predictions by extrapolating both in time and parametric space.

Time Series Forecasting (TSF) is a crucial task in various domains, yet existing TSF models rely heavily on high-quality data and insufficiently exploit all available data. This paper explores a novel self-supervised approach to re-label time series datasets by inherently constructing candidate datasets. During the optimization of a simple reconstruction network, intermediates are used as pseudo labels in a self-supervised paradigm, improving generalization for any predictor. We introduce the Self-Correction with Adaptive Mask (SCAM), which discards overfitted components and selectively replaces them with pseudo labels generated from reconstructions. Additionally, we incorporate Spectral Norm Regularization (SNR) to further suppress overfitting from a loss landscape perspective. Our experiments on eleven real-world datasets demonstrate that SCAM consistently improves the performance of various backbone models. This work offers a new perspective on constructing datasets and enhancing the generalization of TSF models through self-supervised learning.

In today's world, machine learning is hard to imagine without large training datasets and models. This has led to the use of stochastic methods for training, such as stochastic gradient descent (SGD). SGD provides weak theoretical guarantees of convergence, but there are modifications, such as Stochastic Variance Reduced Gradient (SVRG) and StochAstic Recursive grAdient algoritHm (SARAH), that can reduce the variance. These methods require the computation of the full gradient occasionally, which can be time consuming. In this paper, we explore variants of variance reduction algorithms that eliminate the need for full gradient computations. To make our approach memory-efficient and avoid full gradient computations, we use two key techniques: the shuffling heuristic and idea of SAG/SAGA methods. As a result, we improve existing estimates for variance reduction algorithms without the full gradient computations. Additionally, for the non-convex objective function, our estimate matches that of classic shuffling methods, while for the strongly convex one, it is an improvement. We conduct comprehensive theoretical analysis and provide extensive experimental results to validate the efficiency and practicality of our methods for large-scale machine learning problems.

Support vector machine (SVM) is a powerful machine learning algorithm to handle classification tasks. However, the classical SVM is developed for binary problems with the assumption of balanced datasets. Obviously, the multi-class imbalanced classification problems are more complex. In this paper, we propose an improved SVM via Differential Evolution (i-SVM-DE) method to deal with it. An improved SVM (i-SVM) model is proposed to handle the data imbalance by combining cost sensitive technique and separation margin modification in the constraints, which formalize a parameter optimization problem. By using one-versus-one (OVO) scheme, a multi-class problem is decomposed into a number of binary subproblems. A large optimization problem is formalized through concatenating the parameters in the binary subproblems. To find the optimal model effectively and learn the support vectors for each class simultaneously, an improved differential evolution (DE) algorithm is applied to solve this large optimization problem. Instead of the validation set, we propose the fitness functions to evaluate the learned model and obtain the optimal parameters in the search process of DE. A series of experiments are carried out to verify the benefits of our proposed method. The results indicate that i-SVM-DE is statistically superior by comparing with the other baseline methods.

Model selection is a fundamental task in Machine Learning~(ML), focusing on selecting the most suitable model from a pool of candidates by evaluating their performance on specific metrics. This process ensures optimal performance, computational efficiency, and adaptability to diverse tasks and environments. Despite its critical role, its security from the perspective of adversarial ML remains unexplored. This risk is heightened in the Machine-Learning-as-a-Service model, where users delegate the training phase and the model selection process to third-party providers, supplying data and training strategies. Therefore, attacks on model selection could harm both the user and the provider, undermining model performance and driving up operational costs. In this work, we present MOSHI (MOdel Selection HIjacking adversarial attack), the first adversarial attack specifically targeting model selection. Our novel approach manipulates model selection data to favor the adversary, even without prior knowledge of the system. Utilizing a framework based on Variational Auto Encoders, we provide evidence that an attacker can induce inefficiencies in ML deployment. We test our attack on diverse computer vision and speech recognition benchmark tasks and different settings, obtaining an average attack success rate of 75.42%. In particular, our attack causes an average 88.30% decrease in generalization capabilities, an 83.33% increase in latency, and an increase of up to 105.85% in energy consumption. These results highlight the significant vulnerabilities in model selection processes and their potential impact on real-world applications.

Empirical human-AI alignment aims to make AI systems act in line with observed human behavior. While noble in its goals, we argue that empirical alignment can inadvertently introduce statistical biases that warrant caution. This position paper thus advocates against naive empirical alignment, offering prescriptive alignment and a posteriori empirical alignment as alternatives. We substantiate our principled argument by tangible examples like human-centric decoding of language models.

--Understanding the confidence with which a machine learning model classifies an input datum is an important, and perhaps under-investigated, concept. In this paper, we propose a new calibration metric, the Entropic Calibration Difference (ECD). Based on existing research in the field of state estimation, specifically target tracking (TT), we show how ECD may be applied to binary classification machine learning models. We describe the relative importance of under-and over-confidence and how they are not conflated in the TT literature. We consider this important given that algorithms that are under-confident are likely to be "safer" than algorithms that are over-confident, albeit at the expense of also being over-cautious and so statistically inefficient. We demonstrate how this new metric performs on real and simulated data and compare with other metrics for machine learning model probability calibration, including the Expected Calibration Error (ECE) and its signed counterpart, the Expected Signed Calibration Error (ESCE). Calibration of probabilities is an important and often-overlooked concept when developing machine learning (ML) models. Usually, accuracy is the main metric used to calculate how well an ML model performs in terms of predicting a class for unseen data. Generally speaking, the closer the accuracy is to 100%, the better the model is deemed to be. However, this does not take into account the probability of predictions that the model outputs, which can be just as important, if not more, than the accuracy.