Dropout Strikes Back: Improved Uncertainty Estimation via Diversity Sampled Implicit Ensembles

Modern machine learning models usually do not extrapolate well, i.e., they often have high prediction errors in the regions of sample space lying far from the training data. In high dimensional spaces detecting out-of-distribution points becomes a non-trivial problem. Thus, uncertainty estimation for model predictions becomes crucial for the successful application of machine learning models in many applications. In this work, we show that increasing the diversity of realizations sampled from a neural network with dropout helps to improve the quality of uncertainty estimation. In a series of experiments on simulated and real-world data, we demonstrate that diversification via determinantal point processes-based sampling allows achieving state-of-the-art results in uncertainty estimation for regression and classification tasks. Importantly, our approach does not require any modification to the models or training procedures, allowing for straightforward application to any deep learning model with dropout layers.

MetFlow: A New Efficient Method for Bridging the Gap between Markov Chain Monte Carlo and Variational Inference

In this contribution, we propose a new computationally efficient method to combine Variational Inference (VI) with Markov Chain Monte Carlo (MCMC). This approach can be used with generic MCMC kernels, but is especially well suited to \textit{MetFlow}, a novel family of MCMC algorithms we introduce, in which proposals are obtained using Normalizing Flows. The marginal distribution produced by such MCMC algorithms is a mixture of flow-based distributions, thus drastically increasing the expressivity of the variational family. Unlike previous methods following this direction, our approach is amenable to the reparametrization trick and does not rely on computationally expensive reverse kernels. Extensive numerical experiments show clear computational and performance improvements over state-of-the-art methods.

NCVis: Noise Contrastive Approach for Scalable Visualization

Modern methods for data visualization via dimensionality reduction, such as t-SNE, usually have performance issues that prohibit their application to large amounts of high-dimensional data. In this work, we propose NCVis -- a high-performance dimensionality reduction method built on a sound statistical basis of noise contrastive estimation. We show that NCVis outperforms state-of-the-art techniques in terms of speed while preserving the representation quality of other methods. In particular, the proposed approach successfully proceeds a large dataset of more than 1 million news headlines in several minutes and presents the underlying structure in a human-readable way. Moreover, it provides results consistent with classical methods like t-SNE on more straightforward datasets like images of hand-written digits. We believe that the broader usage of such software can significantly simplify the large-scale data analysis and lower the entry barrier to this area.

Linking Bank Clients using Graph Neural Networks Powered by Rich Transactional Data

Financial institutions obtain enormous amounts of data about user transactions and money transfers, which can be considered as a large graph dynamically changing in time. In this work, we focus on the task of predicting new interactions in the network of bank clients and treat it as a link prediction problem. We propose a new graph neural network model, which uses not only the topological structure of the network but rich time-series data available for the graph nodes and edges. We evaluate the developed method using the data provided by a large European bank for several years. The proposed model outperforms the existing approaches, including other neural network models, with a significant gap in ROC AUC score on link prediction problem and also allows to improve the quality of credit scoring.

Geometry-Aware Maximum Likelihood Estimation of Intrinsic Dimension

The existing approaches to intrinsic dimension estimation usually are not reliable when the data are nonlinearly embedded in the high dimensional space. In this work, we show that the explicit accounting to geometric properties of unknown support leads to the polynomial correction to the standard maximum likelihood estimate of intrinsic dimension for flat manifolds. The proposed algorithm (GeoMLE) realizes the correction by regression of standard MLEs based on distances to nearest neighbors for different sizes of neighborhoods. Moreover, the proposed approach also efficiently handles the case of nonuniform sampling of the manifold. We perform numerous experiments on different synthetic and real-world datasets. The results show that our algorithm achieves state-of-the-art performance, while also being computationally efficient and robust to noise in the data.

Deeper Connections between Neural Networks and Gaussian Processes Speed-up Active Learning

Active learning methods for neural networks are usually based on greedy criteria which ultimately give a single new design point for the evaluation. Such an approach requires either some heuristics to sample a batch of design points at one active learning iteration, or retraining the neural network after adding each data point, which is computationally inefficient. Moreover, uncertainty estimates for neural networks sometimes are overconfident for the points lying far from the training sample. In this work we propose to approximate Bayesian neural networks (BNN) by Gaussian processes, which allows us to update the uncertainty estimates of predictions efficiently without retraining the neural network, while avoiding overconfident uncertainty prediction for out-of-sample points. In a series of experiments on real-world data including large-scale problems of chemical and physical modeling, we show superiority of the proposed approach over the state-of-the-art methods.

Sparse Group Inductive Matrix Completion

We consider the problem of matrix completion with side information (\textit{inductive matrix completion}). In real-world applications many side-channel features are typically non-informative making feature selection an important part of the problem. We incorporate feature selection into inductive matrix completion by proposing a matrix factorization framework with group-lasso regularization on side feature parameter matrices. We demonstrate, that the theoretical sample complexity for the proposed method is much lower compared to its competitors in sparse problems, and propose an efficient optimization algorithm for the resulting low-rank matrix completion problem with sparsifying regularizers. Experiments on synthetic and real-world datasets show that the proposed approach outperforms other methods.

Dropout-based Active Learning for Regression

Active learning is relevant and challenging for high-dimensional regression models when the annotation of the samples is expensive. Yet most of the existing sampling methods cannot be applied to large-scale problems, consuming too much time for data processing. In this paper, we propose a fast active learning algorithm for regression, tailored for neural network models. It is based on uncertainty estimation from stochastic dropout output of the network. Experiments on both synthetic and real-world datasets show comparable or better performance (depending on the accuracy metric) as compared to the baselines. This approach can be generalized to other deep learning architectures. It can be used to systematically improve a machine-learning model as it offers a computationally efficient way of sampling additional data.

Simultaneous Matrix Diagonalization for Structural Brain Networks Classification

This paper considers the problem of brain disease classification based on connectome data. A connectome is a network representation of a human brain. The typical connectome classification problem is very challenging because of the small sample size and high dimensionality of the data. We propose to use simultaneous approximate diagonalization of adjacency matrices in order to compute their eigenstructures in more stable way. The obtained approximate eigenvalues are further used as features for classification. The proposed approach is demonstrated to be efficient for detection of Alzheimer's disease, outperforming simple baselines and competing with state-of-the-art approaches to brain disease classification.

GTApprox: surrogate modeling for industrial design

We describe GTApprox - a new tool for medium-scale surrogate modeling in industrial design. Compared to existing software, GTApprox brings several innovations: a few novel approximation algorithms, several advanced methods of automated model selection, novel options in the form of hints. We demonstrate the efficiency of GTApprox on a large collection of test problems. In addition, we describe several applications of GTApprox to real engineering problems.