This study investigates a general variational formulation of fair clustering, which can integrate fairness constraints with a large class of clustering objectives. Unlike the existing methods, our formulation can impose any desired (target) demographic proportions within each cluster. Furthermore, it enables to control the trade-off between fairness and the clustering objective. We derive an auxiliary function (tight upper bound) of our KL-based fairness penalty via its concave-convex decomposition and Lipschitz-gradient property. Our upper bound can be optimized jointly with various clustering objectives, including both prototype-based such as K-means and graph-based such as Normalized Cut. Interestingly, at each iteration, our general fair-clustering algorithm performs an independent update for each assignment variable, while guaranteeing convergence. Therefore, it can be easily distributed for large-scale data sets. Such scalability is important as it enables to explore different trade-off levels between fairness and clustering objectives. Unlike existing fairness-constrained spectral clustering, our formulation does not need storing an affinity matrix and computing its eigenvalue decomposition. Moreover, unlike existing prototype-based methods, our experiments reveal that fairness does not come at a significant cost of the clustering objective. In fact, several of our tests showed that our fairness penalty helped to avoid weak local minima of the clustering objective (i.e., with fairness, we obtained better clustering objectives). We demonstrate the flexibility and scalability of our algorithm with comprehensive evaluations over both synthetic and real world data sets, many of which are much larger than those used in recent fair-clustering methods.

In cases of uncertainty, a multi-class classifier preferably returns a set of candidate classes instead of predicting a single class label with little guarantee. More precisely, the classifier should strive for an optimal balance between the correctness (the true class is among the candidates) and the precision (the candidates are not too many) of its prediction. We formalize this problem within a general decision-theoretic framework that unifies most of the existing work in this area. In this framework, uncertainty is quantified in terms of conditional class probabilities, and the quality of a predicted set is measured in terms of a utility function. We then address the problem of finding the Bayes-optimal prediction, i.e., the subset of class labels with highest expected utility. For this problem, which is computationally challenging as there are exponentially (in the number of classes) many predictions to choose from, we propose efficient algorithms that can be applied to a broad family of utility scores. Two of these algorithms make use of structural information in the form of a class hierarchy, which is often available in prediction problems with many classes. Our theoretical results are complemented by experimental studies, in which we analyze the proposed algorithms in terms of predictive accuracy and runtime efficiency.

Data collection and labeling is one of the main challenges in employing machine learning algorithms in a variety of real-world applications with limited data. While active learning methods attempt to tackle this issue by labeling only the data samples that give high information, they generally suffer from large computational costs and are impractical in settings where data can be collected in parallel. Batch active learning methods attempt to overcome this computational burden by querying batches of samples at a time. To avoid redundancy between samples, previous works rely on some ad hoc combination of sample quality and diversity. In this paper, we present a new principled batch active learning method using Determinantal Point Processes, a repulsive point process that enables generating diverse batches of samples. We develop tractable algorithms to approximate the mode of a DPP distribution, and provide theoretical guarantees on the degree of approximation. We further demonstrate that an iterative greedy method for DPP maximization, which has lower computational costs but worse theoretical guarantees, still gives competitive results for batch active learning. Our experiments show the value of our methods on several datasets against state-of-the-art baselines.

The power of neural networks lies in their ability to generalize to unseen data, yet the underlying reasons for this phenomenon remain elusive. Numerous rigorous attempts have been made to explain generalization, but available bounds are still quite loose, and analysis does not always lead to true understanding. The goal of this work is to make generalization more intuitive. Using visualization methods, we discuss the mystery of generalization, the geometry of loss landscapes, and how the curse (or, rather, the blessing) of dimensionality causes optimizers to settle into minima that generalize well.

Problems of interpolation, classification, and clustering are considered. In the tenets of Radon--Nikodym approach $\langle f(\mathbf{x})\psi^2 \rangle / \langle\psi^2\rangle$, where the $\psi(\mathbf{x})$ is a linear function on input attributes, all the answers are obtained from a generalized eigenproblem $|f|\psi^{[i]}\rangle = \lambda^{[i]} |\psi^{[i]}\rangle$. The solution to the interpolation problem is a regular Radon-Nikodym derivative. The solution to the classification problem requires prior and posterior probabilities that are obtained using the Lebesgue quadrature[1] technique. Whereas in a Bayesian approach new observations change only outcome probabilities, in the Radon-Nikodym approach not only outcome probabilities but also the probability space $|\psi^{[i]}\rangle$ change with new observations. This is a remarkable feature of the approach: both the probabilities and the probability space are constructed from the data. The Lebesgue quadrature technique can be also applied to the optimal clustering problem. The problem is solved by constructing a Gaussian quadrature on the Lebesgue measure. A distinguishing feature of the Radon-Nikodym approach is the knowledge of the invariant group: all the answers are invariant relatively any non-degenerated linear transform of input vector $\mathbf{x}$ components. A software product implementing the algorithms of interpolation, classification, and optimal clustering is available from the authors.

Data science is an interdisciplinary field that uses mathematics and advanced statistics to make predictions. All data science algorithms directly or indirectly use mathematical concepts. Solid understanding of math will help you develop innovative data science solutions such as a recommender system. If you are good at mathematics, it will make your transition into data science easier. As a data scientist, you have to utilize the fundamental concepts of mathematics to solve problems.

The randomness in Stochastic Gradient Descent (SGD) is considered to play a central role in the observed strong generalization capability of deep learning. In this work, we re-interpret the stochastic gradient of vanilla SGD as a matrix-vector product of the matrix of gradients and a random noise vector (namely multiplicative noise, M-Noise). Comparing to the existing theory that explains SGD using additive noise, the M-Noise helps establish a general case of SGD, namely Multiplicative SGD (M-SGD). The advantage of M-SGD is that it decouples noise from parameters, providing clear insights at the inherent randomness in SGD. Our analysis shows that 1) the M-SGD family, including the vanilla SGD, can be viewed as an minimizer with a data-dependent regularizer resemble of Rademacher complexity, which contributes to the implicit bias of M-SGD; 2) M-SGD holds a strong convergence to a continuous stochastic differential equation under the Gaussian noise assumption, ensuring the path-wise closeness of the discrete and continuous dynamics. For applications, based on M-SGD we design a fast algorithm to inject noise of different types (e.g., Gaussian and Bernoulli) into gradient descent. Based on the algorithm, we further demonstrate that M-SGD can approximate SGD with various noise types and recover the generalization performance, which reveals the potential of M-SGD to solve practical deep learning problems, e.g., large batch training with strong generalization performance. We have validated our observations on multiple practical deep learning scenarios.

Humans and animals show remarkable flexibility in adjusting their behaviour when their goals, or rewards in the environment change. While such flexibility is a hallmark of intelligent behaviour, these multi-task scenarios remain an important challenge for machine learning algorithms and neurobiological models alike. Factored representations can enable flexible behaviour by abstracting away general aspects of a task from those prone to change, while nonparametric methods provide a principled way of using similarity to past experiences to guide current behaviour. Here we combine the successor representation (SR), that factors the value of actions into expected outcomes and corresponding rewards, with evaluating task similarity through nonparametric inference and clustering the space of rewards. The proposed algorithm improves SR's transfer capabilities by inverting a generative model over tasks, while also explaining important neurobiological signatures of place cell representation in the hippocampus. It dynamically samples from a flexible number of distinct SR maps while accumulating evidence about the current reward context, and outperforms competing algorithms in settings with both known and unsignalled rewards changes. It reproduces the "flickering" behaviour of hippocampal maps seen when rodents navigate to changing reward locations, and gives a quantitative account of trajectory-dependent hippocampal representations (so-called splitter cells) and their dynamics. We thus provide a novel algorithmic approach for multi-task learning, as well as a common normative framework that links together these different characteristics of the brain's spatial representation.

Scientific imaging techniques such as optical and electron microscopy and computed tomography (CT) scanning are used to study the 3D structure of an object through 2D observations. These observations are related to the original 3D object through orthogonal integral projections. For common 3D reconstruction algorithms, computational efficiency requires the modeling of the 3D structures to take place in Fourier space by applying the Fourier slice theorem. At present, it is unclear how to differentiate through the projection operator, and hence current learning algorithms can not rely on gradient based methods to optimize 3D structure models. In this paper we show how back-propagation through the projection operator in Fourier space can be achieved. We demonstrate the validity of the approach with experiments on 3D reconstruction of proteins. We further extend our approach to learning probabilistic models of 3D objects. This allows us to predict regions of low sampling rates or estimate noise. A higher sample efficiency can be reached by utilizing the learned uncertainties of the 3D structure as an unsupervised estimate of the model fit. Finally, we demonstrate how the reconstruction algorithm can be extended with an amortized inference scheme on unknown attributes such as object pose. Through empirical studies we show that joint inference of the 3D structure and the object pose becomes more difficult when the ground truth object contains more symmetries. Due to the presence of for instance (approximate) rotational symmetries, the pose estimation can easily get stuck in local optima, inhibiting a fine-grained high-quality estimate of the 3D structure.

Sampling with Markov chain Monte Carlo methods typically amounts to discretizing some continuous-time dynamics with numerical integration. In this paper, we establish the convergence rate of sampling algorithms obtained by discretizing smooth It\^o diffusions exhibiting fast Wasserstein-$2$ contraction, based on local deviation properties of the integration scheme. In particular, we study a sampling algorithm constructed by discretizing the overdamped Langevin diffusion with the method of stochastic Runge-Kutta. For strongly convex potentials that are smooth up to a certain order, its iterates converge to the target distribution in $2$-Wasserstein distance in $\tilde{\mathcal{O}}(d\epsilon^{-2/3})$ iterations. This improves upon the best-known rate for strongly log-concave sampling based on the overdamped Langevin equation using only the gradient oracle without adjustment. In addition, we extend our analysis of stochastic Runge-Kutta methods to uniformly dissipative diffusions with possibly non-convex potentials and show they achieve better rates compared to the Euler-Maruyama scheme in terms of the dependence on tolerance $\epsilon$. Numerical studies show that these algorithms lead to better stability and lower asymptotic errors.