Gradient methods are experiencing a growth in methodological and theoretical developments owing to the challenges of optimization problems arising in data science. Focusing on data science applications with expensive objective function evaluations yet inexpensive gradient function evaluations, gradient methods that never make objective function evaluations are either being rejuvenated or actively developed. However, as we show, such gradient methods are all susceptible to catastrophic divergence under realistic conditions for data science applications. In light of this, gradient methods which make use of objective function evaluations become more appealing, yet, as we show, can result in an exponential increase in objective evaluations between accepted iterates. As a result, existing gradient methods are poorly suited to the needs of optimization problems arising from data science. In this work, we address this gap by developing a generic methodology that economically uses objective function evaluations in a problem-driven manner to prevent catastrophic divergence and avoid an explosion in objective evaluations between accepted iterates. Our methodology allows for specific procedures that can make use of specific step size selection methodologies or search direction strategies, and we develop a novel step size selection methodology that is well-suited to data science applications. We show that a procedure resulting from our methodology is highly competitive with standard optimization methods on CUTEst test problems. We then show a procedure resulting from our methodology is highly favorable relative to standard optimization methods on optimization problems arising in our target data science applications. Thus, we provide a novel gradient methodology that is better suited to optimization problems arising in data science.
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We present an efficient framework for solving constrained global non-convex polynomial optimization problems. We prove the existence of an equivalent nonlinear reformulation of such problems that possesses essentially no spurious local minima. We show through numerical experiments that polynomial scaling in dimension and degree is achievable for computing the optimal value and location of previously intractable global constrained polynomial optimization problems in high dimension.
A cascadic tensor multigrid method and an economic cascadic tensor multigrid method is presented for solving the image restoration models. The methods use quadratic interpolation as prolongation operator to provide more accurate initial values for the next fine grid level, and constructs a preserving-edge-denoising operator to obtain better edges and remove noise. The experimental results show that the new methods not only improves computational efficiency but also achieve better restoration quality.
Given imbalanced data, it is hard to train a good classifier using deep learning because of the poor generalization of minority classes. Traditionally, the well-known synthetic minority oversampling technique (SMOTE) for data augmentation, a data mining approach for imbalanced learning, has been used to improve this generalization. However, it is unclear whether SMOTE also benefits deep learning. In this work, we study why the original SMOTE is insufficient for deep learning, and enhance SMOTE using soft labels. Connecting the resulting soft SMOTE with Mixup, a modern data augmentation technique, leads to a unified framework that puts traditional and modern data augmentation techniques under the same umbrella. A careful study within this framework shows that Mixup improves generalization by implicitly achieving uneven margins between majority and minority classes. We then propose a novel margin-aware Mixup technique that more explicitly achieves uneven margins. Extensive experimental results demonstrate that our proposed technique yields state-of-the-art performance on deep imbalanced classification while achieving superior performance on extremely imbalanced data. The code is open-sourced in our developed package //github.com/ntucllab/imbalanced-DL to foster future research in this direction.
Unsupervised anomaly segmentation aims to detect patterns that are distinct from any patterns processed during training, commonly called abnormal or out-of-distribution patterns, without providing any associated manual segmentations. Since anomalies during deployment can lead to model failure, detecting the anomaly can enhance the reliability of models, which is valuable in high-risk domains like medical imaging. This paper introduces Masked Modality Cycles with Conditional Diffusion (MMCCD), a method that enables segmentation of anomalies across diverse patterns in multimodal MRI. The method is based on two fundamental ideas. First, we propose the use of cyclic modality translation as a mechanism for enabling abnormality detection. Image-translation models learn tissue-specific modality mappings, which are characteristic of tissue physiology. Thus, these learned mappings fail to translate tissues or image patterns that have never been encountered during training, and the error enables their segmentation. Furthermore, we combine image translation with a masked conditional diffusion model, which attempts to `imagine' what tissue exists under a masked area, further exposing unknown patterns as the generative model fails to recreate them. We evaluate our method on a proxy task by training on healthy-looking slices of BraTS2021 multi-modality MRIs and testing on slices with tumors. We show that our method compares favorably to previous unsupervised approaches based on image reconstruction and denoising with autoencoders and diffusion models.
Submodular maximization under various constraints is a fundamental problem studied continuously, in both computer science and operations research, since the late $1970$'s. A central technique in this field is to approximately optimize the multilinear extension of the submodular objective, and then round the solution. The use of this technique requires a solver able to approximately maximize multilinear extensions. Following a long line of work, Buchbinder and Feldman (2019) described such a solver guaranteeing $0.385$-approximation for down-closed constraints, while Oveis Gharan and Vondr\'ak (2011) showed that no solver can guarantee better than $0.478$-approximation. In this paper, we present a solver guaranteeing $0.401$-approximation, which significantly reduces the gap between the best known solver and the inapproximability result. The design and analysis of our solver are based on a novel bound that we prove for DR-submodular functions. This bound improves over a previous bound due to Feldman et al. (2011) that is used by essentially all state-of-the-art results for constrained maximization of general submodular/DR-submodular functions. Hence, we believe that our new bound is likely to find many additional applications in related problems, and to be a key component for further improvement.
We develop a general theory to optimize the frequentist regret for sequential learning problems, where efficient bandit and reinforcement learning algorithms can be derived from unified Bayesian principles. We propose a novel optimization approach to generate "algorithmic beliefs" at each round, and use Bayesian posteriors to make decisions. The optimization objective to create "algorithmic beliefs," which we term "Algorithmic Information Ratio," represents an intrinsic complexity measure that effectively characterizes the frequentist regret of any algorithm. To the best of our knowledge, this is the first systematical approach to make Bayesian-type algorithms prior-free and applicable to adversarial settings, in a generic and optimal manner. Moreover, the algorithms are simple and often efficient to implement. As a major application, we present a novel algorithm for multi-armed bandits that achieves the "best-of-all-worlds" empirical performance in the stochastic, adversarial, and non-stationary environments. And we illustrate how these principles can be used in linear bandits, bandit convex optimization, and reinforcement learning.
To quantify uncertainty, conformal prediction methods are gaining continuously more interest and have already been successfully applied to various domains. However, they are difficult to apply to time series as the autocorrelative structure of time series violates basic assumptions required by conformal prediction. We propose HopCPT, a novel conformal prediction approach for time series that not only copes with temporal structures but leverages them. We show that our approach is theoretically well justified for time series where temporal dependencies are present. In experiments, we demonstrate that our new approach outperforms state-of-the-art conformal prediction methods on multiple real-world time series datasets from four different domains.
Partial differential equations (PDEs) are important tools to model physical systems and including them into machine learning models is an important way of incorporating physical knowledge. Given any system of linear PDEs with constant coefficients, we propose a family of Gaussian process (GP) priors, which we call EPGP, such that all realizations are exact solutions of this system. We apply the Ehrenpreis-Palamodov fundamental principle, which works as a non-linear Fourier transform, to construct GP kernels mirroring standard spectral methods for GPs. Our approach can infer probable solutions of linear PDE systems from any data such as noisy measurements, or pointwise defined initial and boundary conditions. Constructing EPGP-priors is algorithmic, generally applicable, and comes with a sparse version (S-EPGP) that learns the relevant spectral frequencies and works better for big data sets. We demonstrate our approach on three families of systems of PDEs, the heat equation, wave equation, and Maxwell's equations, where we improve upon the state of the art in computation time and precision, in some experiments by several orders of magnitude.
The existence of representative datasets is a prerequisite of many successful artificial intelligence and machine learning models. However, the subsequent application of these models often involves scenarios that are inadequately represented in the data used for training. The reasons for this are manifold and range from time and cost constraints to ethical considerations. As a consequence, the reliable use of these models, especially in safety-critical applications, is a huge challenge. Leveraging additional, already existing sources of knowledge is key to overcome the limitations of purely data-driven approaches, and eventually to increase the generalization capability of these models. Furthermore, predictions that conform with knowledge are crucial for making trustworthy and safe decisions even in underrepresented scenarios. This work provides an overview of existing techniques and methods in the literature that combine data-based models with existing knowledge. The identified approaches are structured according to the categories integration, extraction and conformity. Special attention is given to applications in the field of autonomous driving.
Incompleteness is a common problem for existing knowledge graphs (KGs), and the completion of KG which aims to predict links between entities is challenging. Most existing KG completion methods only consider the direct relation between nodes and ignore the relation paths which contain useful information for link prediction. Recently, a few methods take relation paths into consideration but pay less attention to the order of relations in paths which is important for reasoning. In addition, these path-based models always ignore nonlinear contributions of path features for link prediction. To solve these problems, we propose a novel KG completion method named OPTransE. Instead of embedding both entities of a relation into the same latent space as in previous methods, we project the head entity and the tail entity of each relation into different spaces to guarantee the order of relations in the path. Meanwhile, we adopt a pooling strategy to extract nonlinear and complex features of different paths to further improve the performance of link prediction. Experimental results on two benchmark datasets show that the proposed model OPTransE performs better than state-of-the-art methods.
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