NeurIPS 2020 论文列表

DBSCAN is a popular density-based clustering algorithm. It computes the $\epsilon$-neighborhood graph of a dataset and uses the connected components of the high-degree nodes to decide the clusters. However, the full neighborhood graph may be too costly to compute with a worst-case complexity of $O(n^2)$. In this paper, we propose a simple variant called SNG-DBSCAN, which clusters based on a subsampled $\epsilon$-neighborhood graph, only requires access to similarity queries for pairs of points and in particular avoids any complex data structures which need the embeddings of the data points themselves. The runtime of the procedure is $O(sn^2)$, where $s$ is the sampling rate. We show under some natural theoretical assumptions that $s \approx \log n/n$ is sufficient for statistical cluster recovery guarantees leading to an $O(n\log n)$ complexity. We provide an extensive experimental analysis showing that on large datasets, one can subsample as little as $0.1\%$ of the neighborhood graph, leading to as much as over 200x speedup and 250x reduction in RAM consumption compared to scikit-learn's implementation of DBSCAN, while still maintaining competitive clustering performance.

Automated machine learning (AutoML) can produce complex model ensembles by stacking, bagging, and boosting many individual models like trees, deep networks, and nearest neighbor estimators. While highly accurate, the resulting predictors are large, slow, and opaque as compared to their constituents. To improve the deployment of AutoML on tabular data, we propose FAST-DAD to distill arbitrarily-complex ensemble predictors into individual models like boosted trees, random forests, and deep networks. At the heart of our approach is a data augmentation strategy based on Gibbs sampling from a self-attention pseudolikelihood estimator. Across 30 datasets spanning regression and binary/multiclass classification tasks, FAST-DAD distillation produces significantly better individual models than one obtains through standard training on the original data. Our individual distilled models are over 10x faster and more accurate than ensemble predictors produced by AutoML tools like H2O/AutoSklearn.

Geometric methods rely on tensors that can be encoded using a symbolic formula and data arrays, such as kernel and distance matrices. We present an extension for standard machine learning frameworks that provides comprehensive support for this abstraction on CPUs and GPUs: our toolbox combines a versatile, transparent user interface with fast runtimes and low memory usage. Unlike general purpose acceleration frameworks such as XLA, our library turns generic Python code into binaries whose performances are competitive with state-of-the-art geometric libraries - such as FAISS for nearest neighbor search - with the added benefit of flexibility. We perform an extensive evaluation on a broad class of problems: Gaussian modelling, K-nearest neighbors search, geometric deep learning, non-Euclidean embeddings and optimal transport theory. In practice, for geometric problems that involve 1k to 1M samples in dimension 1 to 100, our library speeds up baseline GPU implementations by up to two orders of magnitude.

Temporal point process (TPP) models combined with recurrent neural networks provide a powerful framework for modeling continuous-time event data. While such models are flexible, they are inherently sequential and therefore cannot benefit from the parallelism of modern hardware. By exploiting the recent developments in the field of normalizing flows, we design TriTPP - a new class of non-recurrent TPP models, where both sampling and likelihood computation can be done in parallel. TriTPP matches the flexibility of RNN-based methods but permits several orders of magnitude faster sampling. This enables us to use the new model for variational inference in continuous-time discrete-state systems. We demonstrate the advantages of the proposed framework on synthetic and real-world datasets.

$k$-means++ \cite{arthur2007k} is a widely used clustering algorithm that is easy to implement, has nice theoretical guarantees and strong empirical performance. Despite its wide adoption, $k$-means++ sometimes suffers from being slow on large data-sets so a natural question has been to obtain more efficient algorithms with similar guarantees. In this paper, we present such a near linear time algorithm for $k$-means++ seeding. Interestingly our algorithm obtains the same theoretical guarantees as $k$-means++ and significantly improves earlier results on fast $k$-means++ seeding. Moreover, we show empirically that our algorithm is significantly faster than $k$-means++ and obtains solutions of equivalent quality.

This study examines the time complexities of the unbalanced optimal transport problems from an algorithmic perspective for the first time. We reveal which problems in unbalanced optimal transport can/cannot be solved efficiently. Specifically, we prove that the Kantorovich Rubinstein distance and optimal partial transport in Euclidean metric cannot be computed in strongly subquadratic time under the strong exponential time hypothesis. Then, we propose an algorithm that solves a more general unbalanced optimal transport problem exactly in quasi-linear time on a tree metric. The proposed algorithm processes a tree with one million nodes in less than one second. Our analysis forms a foundation for the theoretical study of unbalanced optimal transport algorithms and opens the door to the applications of unbalanced optimal transport to million-scale datasets.

Transformers have been proven a successful model for a variety of tasks in sequence modeling. However, computing the attention matrix, which is their key component, has quadratic complexity with respect to the sequence length, thus making them prohibitively expensive for large sequences. To address this, we propose clustered attention, which instead of computing the attention for every query, groups queries into clusters and computes attention just for the centroids. To further improve this approximation, we use the computed clusters to identify the keys with the highest attention per query and compute the exact key/query dot products. This results in a model with linear complexity with respect to the sequence length for a fixed number of clusters. We evaluate our approach on two automatic speech recognition datasets and show that our model consistently outperforms vanilla transformers for a given computational budget. Finally, we demonstrate that our model can approximate arbitrarily complex attention distributions with a minimal number of clusters by approximating a pretrained BERT model on GLUE and SQuAD benchmarks with only 25 clusters and no loss in performance.

Matrix square roots and their inverses arise frequently in machine learning, e.g., when sampling from high-dimensional Gaussians N(0,K) or “whitening” a vector b against covariance matrix K. While existing methods typically require O(N^3) computation, we introduce a highly-efficient quadratic-time algorithm for computing K^{1/2}b, K^{-1/2}b, and their derivatives through matrix-vector multiplication (MVMs). Our method combines Krylov subspace methods with a rational approximation and typically achieves 4 decimal places of accuracy with fewer than 100 MVMs. Moreover, the backward pass requires little additional computation. We demonstrate our method's applicability on matrices as large as 50,000 by 50,000 - well beyond traditional methods - with little approximation error. Applying this increased scalability to variational Gaussian processes, Bayesian optimization, and Gibbs sampling results in more powerful models with higher accuracy. In particular, we perform variational GP inference with up to 10,000 inducing points and perform Gibbs sampling on a 25,000-dimensional problem.

Vanilla convolutions in modern deep networks are known to operate locally and at fixed scale (e.g., the widely-adopted 3*3 kernels in image-oriented tasks). This causes low efficacy in connecting two distant locations in the network. In this work, we propose a novel convolutional operator dubbed as fast Fourier convolution (FFC), which has the main hallmarks of non-local receptive fields and cross-scale fusion within the convolutional unit. According to spectral convolution theorem in Fourier theory, point-wise update in the spectral domain globally affects all input features involved in Fourier transform, which sheds light on neural architectural design with non-local receptive field. Our proposed FFC is inspired to capsulate three different kinds of computations in a single operation unit: a local branch that conducts ordinary small-kernel convolution, a semi-global branch that processes spectrally stacked image patches, and a global branch that manipulates image-level spectrum. All branches complementarily address different scales. A multi-branch aggregation step is included in FFC for cross-scale fusion. FFC is a generic operator that can directly replace vanilla convolutions in a large body of existing networks, without any adjustments and with comparable complexity metrics (e.g., FLOPs). We experimentally evaluate FFC in three major vision benchmarks (ImageNet for image recognition, Kinetics for video action recognition, MSCOCO for human keypoint detection). It consistently elevates accuracies in all above tasks by significant margins.

Wasserstein \textbf{D}istributionally \textbf{R}obust \textbf{O}ptimization (DRO) is concerned with finding decisions that perform well on data that are drawn from the worst probability distribution within a Wasserstein ball centered at a certain nominal distribution. In recent years, it has been shown that various DRO formulations of learning models admit tractable convex reformulations. However, most existing works propose to solve these convex reformulations by general-purpose solvers, which are not well-suited for tackling large-scale problems. In this paper, we focus on a family of Wasserstein distributionally robust support vector machine (DRSVM) problems and propose two novel epigraphical projection-based incremental algorithms to solve them. The updates in each iteration of these algorithms can be computed in a highly efficient manner. Moreover, we show that the DRSVM problems considered in this paper satisfy a Hölderian growth condition with explicitly determined growth exponents. Consequently, we are able to establish the convergence rates of the proposed incremental algorithms. Our numerical results indicate that the proposed methods are orders of magnitude faster than the state-of-the-art, and the performance gap grows considerably as the problem size increases.

Sampling is a fundamental and arguably very important task with numerous applications in Machine Learning. One approach to sample from a high dimensional distribution $e^{-f}$ for some function $f$ is the Langevin Algorithm (LA). Recently, there has been a lot of progress in showing fast convergence of LA even in cases where $f$ is non-convex, notably \cite{VW19}, \cite{MoritaRisteski} in which the former paper focuses on functions $f$ defined in $\mathbb{R}^n$ and the latter paper focuses on functions with symmetries (like matrix completion type objectives) with manifold structure. Our work generalizes the results of \cite{VW19} where $f$ is defined on a manifold $M$ rather than $\mathbb{R}^n$. From technical point of view, we show that KL decreases in a geometric rate whenever the distribution $e^{-f}$ satisfies a log-Sobolev inequality on $M$.

Methods for adversarial robustness certification aim to provide an upper bound on the test error of a classifier under adversarial manipulation of its input. Current certification methods are computationally expensive and limited to attacks that optimize the manipulation with respect to a norm. We overcome these limitations by investigating the robustness properties of Nearest Prototype Classifiers (NPCs) like learning vector quantization and large margin nearest neighbor. For this purpose, we study the hypothesis margin. We prove that if NPCs use a dissimilarity measure induced by a seminorm, the hypothesis margin is a tight lower bound on the size of adversarial attacks and can be calculated in constant time—this provides the first adversarial robustness certificate calculable in reasonable time. Finally, we show that each NPC trained by a triplet loss maximizes the hypothesis margin and is therefore optimized for adversarial robustness. In the presented evaluation, we demonstrate that NPCs optimized for adversarial robustness are competitive with state-of-the-art methods and set a new benchmark with respect to computational complexity for robustness certification.

Constrained submodular maximization problems encompass a wide variety of applications, including personalized recommendation, team formation, and revenue maximization via viral marketing. The massive instances occurring in modern-day applications can render existing algorithms prohibitively slow. Moreover, frequently those instances are also inherently stochastic. Focusing on these challenges, we revisit the classic problem of maximizing a (possibly non-monotone) submodular function subject to a knapsack constraint. We present a simple randomized greedy algorithm that achieves a $5.83$ approximation and runs in $O(n \log n)$ time, i.e., at least a factor $n$ faster than other state-of-the-art algorithms. The robustness of our approach allows us to further transfer it to a stochastic version of the problem. There, we obtain a 9-approximation to the best adaptive policy, which is the first constant approximation for non-monotone objectives. Experimental evaluation of our algorithms showcases their improved performance on real and synthetic data.

Homomorphic Encryption (HE) based secure Neural Networks(NNs) inference is one of the most promising security solutions to emerging Machine Learning as a Service (MLaaS). In the HE-based MLaaS setting, a client encrypts the sensitive data, and uploads the encrypted data to the server that directly processes the encrypted data without decryption, and returns the encrypted result to the client. The clients' data privacy is preserved since only the client has the private key. Existing HE-enabled Neural Networks (HENNs), however, suffer from heavy computational overheads. The state-of-the-art HENNs adopt ciphertext packing techniques to reduce homomorphic multiplications by packing multiple messages into one single ciphertext. Nevertheless, rotations are required in these HENNs to implement the sum of the elements within the same ciphertext. We observed that HENNs have to pay significant computing overhead on rotations, and each of rotations is $\sim 10\times$ more expensive than homomorphic multiplications between ciphertext and plaintext. So the massive rotations have become a primary obstacle of efficient HENNs. In this paper, we propose a fast, frequency-domain deep neural network called Falcon, for fast inferences on encrypted data. Falcon includes a fast Homomorphic Discrete Fourier Transform (HDFT) using block-circulant matrices to homomorphically support spectral operations. We also propose several efficient methods to reduce inference latency, including Homomorphic Spectral Convolution and Homomorphic Spectral Fully Connected operations by combing the batched HE and block-circulant matrices. Our experimental results show Falcon achieves the state-of-the-art inference accuracy and reduces the inference latency by $45.45\%\sim 85.34\%$ over prior HENNs on MNIST and CIFAR-10.

The deductive closure of an ideal knowledge base (KB) contains exactly the logical queries that the KB can answer. However, in practice KBs are both incomplete and over-specified, failing to answer some queries that have real-world answers. \emph{Query embedding} (QE) techniques have been recently proposed where KB entities and KB queries are represented jointly in an embedding space, supporting relaxation and generalization in KB inference. However, experiments in this paper show that QE systems may disagree with deductive reasoning on answers that do not require generalization or relaxation. We address this problem with a novel QE method that is more faithful to deductive reasoning, and show that this leads to better performance on complex queries to incomplete KBs. Finally we show that inserting this new QE module into a neural question-answering system leads to substantial improvements over the state-of-the-art.

Much of the previous machine learning (ML) fairness literature assumes that protected features such as race and sex are present in the dataset, and relies upon them to mitigate fairness concerns. However, in practice factors like privacy and regulation often preclude the collection of protected features, or their use for training or inference, severely limiting the applicability of traditional fairness research. Therefore, we ask: How can we train a ML model to improve fairness when we do not even know the protected group memberships? In this work we address this problem by proposing Adversarially Reweighted Learning (ARL). In particular, we hypothesize that non-protected features and task labels are valuable for identifying fairness issues, and can be used to co-train an adversarial reweighting approach for improving fairness. Our results show that ARL improves Rawlsian Max-Min fairness, with notable AUC improvements for worst-case protected groups in multiple datasets, outperforming state-of-the-art alternatives.

In algorithmically fair prediction problems, a standard goal is to ensure the equality of fairness metrics across multiple overlapping groups simultaneously. We reconsider this standard fair classification problem using a probabilistic population analysis, which, in turn, reveals the Bayes-optimal classifier. Our approach unifies a variety of existing group-fair classification methods and enables extensions to a wide range of non-decomposable multiclass performance metrics and fairness measures. The Bayes-optimal classifier further inspires consistent procedures for algorithmically fair classification with overlapping groups. On a variety of real datasets, the proposed approach outperforms baselines in terms of its fairness-performance tradeoff.

Submodular maximization has become established as the method of choice for the task of selecting representative and diverse summaries of data. However, if datapoints have sensitive attributes such as gender or age, such machine learning algorithms, left unchecked, are known to exhibit bias: under- or over-representation of particular groups. This has made the design of fair machine learning algorithms increasingly important. In this work we address the question: Is it possible to create fair summaries for massive datasets? To this end, we develop the first streaming approximation algorithms for submodular maximization under fairness constraints, for both monotone and non-monotone functions. We validate our findings empirically on exemplar-based clustering, movie recommendation, DPP-based summarization, and maximum coverage in social networks, showing that fairness constraints do not significantly impact utility.

Many inference problems in structured prediction can be modeled as maximizing a score function on a space of labels, where graphs are a natural representation to decompose the total score into a sum of unary (nodes) and pairwise (edges) scores. Given a generative model with an undirected connected graph G and true vector of binary labels $\bar{y}$, it has been previously shown that when G has good expansion properties, such as complete graphs or d-regular expanders, one can exactly recover $\bar{y}$ (with high probability and in polynomial time) from a single noisy observation of each edge and node. We analyze the previously studied generative model by Globerson et al. (2015) under a notion of statistical parity. That is, given a fair binary node labeling, we ask the question whether it is possible to recover the fair assignment, with high probability and in polynomial time, from single edge and node observations. We find that, in contrast to the known trade-offs between fairness and model performance, the addition of the fairness constraint improves the probability of exact recovery. We effectively explain this phenomenon and empirically show how graphs with poor expansion properties, such as grids, are now capable of achieving exact recovery. Finally, as a byproduct of our analysis, we provide a tighter minimum-eigenvalue bound than that which can be derived from Weyl's inequality.