arXiv subjects

Rahul Mazumder

Publications and source records attributed to Rahul Mazumder.

At least 73 records · Page 4Linked to original sources

arXiv2022

Quant-BnB: A Scalable Branch-and-Bound Method for Optimal Decision Trees with Continuous Features

Decision trees are one of the most useful and popular methods in the machine learning toolbox. In this paper, we consider the problem of learning optimal decision trees, a combinatorial optimization problem that is challenging to solve at scale. A common approach in the literature is to use greedy heuristics, which may not be optimal. Recently there has been significant interest in learning optimal decision trees using various approaches (e.g., based on integer programming, dynamic programming) -- to achieve computational scalability, most of these approaches focus on classification tasks with binary features. In this paper, we present a new discrete optimization method based on branch-and-bound (BnB) to obtain optimal decision trees. Different from existing customized approaches, we consider both regression and classification tasks with continuous features. The basic idea underlying our approach is to split the search space based on the quantiles of the feature distribution -- leading to upper and lower bounds for the underlying optimization problem along the BnB iterations. Our proposed algorithm Quant-BnB shows significant speedups compared to existing approaches for shallow optimal trees on various real datasets.

cs.LG↗

arXiv2022

Flexible Modeling and Multitask Learning using Differentiable Tree Ensembles

Decision tree ensembles are widely used and competitive learning models. Despite their success, popular toolkits for learning tree ensembles have limited modeling capabilities. For instance, these toolkits support a limited number of loss functions and are restricted to single task learning. We propose a flexible framework for learning tree ensembles, which goes beyond existing toolkits to support arbitrary loss functions, missing responses, and multi-task learning. Our framework builds on differentiable (a.k.a. soft) tree ensembles, which can be trained using first-order methods. However, unlike classical trees, differentiable trees are difficult to scale. We therefore propose a novel tensor-based formulation of differentiable trees that allows for efficient vectorization on GPUs. We perform experiments on a collection of 28 real open-source and proprietary datasets, which demonstrate that our framework can lead to 100x more compact and 23% more expressive tree ensembles than those by popular toolkits.

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arXiv2022

Subset Selection with Shrinkage: Sparse Linear Modeling when the SNR is low

We study a seemingly unexpected and relatively less understood overfitting aspect of a fundamental tool in sparse linear modeling - best subset selection, which minimizes the residual sum of squares subject to a constraint on the number of nonzero coefficients. While the best subset selection procedure is often perceived as the "gold standard" in sparse learning when the signal to noise ratio (SNR) is high, its predictive performance deteriorates when the SNR is low. In particular, it is outperformed by continuous shrinkage methods, such as ridge regression and the Lasso. We investigate the behavior of best subset selection in the high-noise regimes and propose an alternative approach based on a regularized version of the least-squares criterion. Our proposed estimators (a) mitigate, to a large extent, the poor predictive performance of best subset selection in the high-noise regimes; and (b) perform favorably, while generally delivering substantially sparser models, relative to the best predictive models available via ridge regression and the Lasso. We conduct an extensive theoretical analysis of the predictive properties of the proposed approach and provide justification for its superior predictive performance relative to best subset selection when the noise-level is high. Our estimators can be expressed as solutions to mixed integer second order conic optimization problems and, hence, are amenable to modern computational tools from mathematical optimization.

stat.ME↗

arXiv2021

DSelect-k: Differentiable Selection in the Mixture of Experts with Applications to Multi-Task Learning

The Mixture-of-Experts (MoE) architecture is showing promising results in improving parameter sharing in multi-task learning (MTL) and in scaling high-capacity neural networks. State-of-the-art MoE models use a trainable sparse gate to select a subset of the experts for each input example. While conceptually appealing, existing sparse gates, such as Top-k, are not smooth. The lack of smoothness can lead to convergence and statistical performance issues when training with gradient-based methods. In this paper, we develop DSelect-k: a continuously differentiable and sparse gate for MoE, based on a novel binary encoding formulation. The gate can be trained using first-order methods, such as stochastic gradient descent, and offers explicit control over the number of experts to select. We demonstrate the effectiveness of DSelect-k on both synthetic and real MTL datasets with up to $128$ tasks. Our experiments indicate that DSelect-k can achieve statistically significant improvements in prediction and expert selection over popular MoE gates. Notably, on a real-world, large-scale recommender system, DSelect-k achieves over $22\%$ improvement in predictive performance compared to Top-k. We provide an open-source implementation of DSelect-k.

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arXiv2021

Grouped Variable Selection with Discrete Optimization: Computational and Statistical Perspectives

We present a new algorithmic framework for grouped variable selection that is based on discrete mathematical optimization. While there exist several appealing approaches based on convex relaxations and nonconvex heuristics, we focus on optimal solutions for the $\ell_0$-regularized formulation, a problem that is relatively unexplored due to computational challenges. Our methodology covers both high-dimensional linear regression and nonparametric sparse additive modeling with smooth components. Our algorithmic framework consists of approximate and exact algorithms. The approximate algorithms are based on coordinate descent and local search, with runtimes comparable to popular sparse learning algorithms. Our exact algorithm is based on a standalone branch-and-bound (BnB) framework, which can solve the associated mixed integer programming (MIP) problem to certified optimality. By exploiting the problem structure, our custom BnB algorithm can solve to optimality problem instances with $5 \times 10^6$ features and $10^3$ observations in minutes to hours -- over $1000$ times larger than what is currently possible using state-of-the-art commercial MIP solvers. We also explore statistical properties of the $\ell_0$-based estimators. We demonstrate, theoretically and empirically, that our proposed estimators have an edge over popular group-sparse estimators in terms of statistical performance in various regimes. We provide an open-source implementation of our proposed framework.

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arXiv2021

Frank-Wolfe Methods with an Unbounded Feasible Region and Applications to Structured Learning

The Frank-Wolfe (FW) method is a popular algorithm for solving large-scale convex optimization problems appearing in structured statistical learning. However, the traditional Frank-Wolfe method can only be applied when the feasible region is bounded, which limits its applicability in practice. Motivated by two applications in statistical learning, the $\ell_1$ trend filtering problem and matrix optimization problems with generalized nuclear norm constraints, we study a family of convex optimization problems where the unbounded feasible region is the direct sum of an unbounded linear subspace and a bounded constraint set. We propose two new Frank-Wolfe methods: unbounded Frank-Wolfe method (uFW) and unbounded Away-Step Frank-Wolfe method (uAFW), for solving a family of convex optimization problems with this class of unbounded feasible regions. We show that under proper regularity conditions, the unbounded Frank-Wolfe method has a $O(1/k)$ sublinear convergence rate, and unbounded Away-Step Frank-Wolfe method has a linear convergence rate, matching the best-known results for the Frank-Wolfe method when the feasible region is bounded. Furthermore, computational experiments indicate that our proposed methods appear to outperform alternative solvers.

math.OC↗

arXiv2021

Optimal Ensemble Construction for Multi-Study Prediction with Applications to COVID-19 Excess Mortality Estimation

It is increasingly common to encounter prediction tasks in the biomedical sciences for which multiple datasets are available for model training. Common approaches such as pooling datasets and applying standard statistical learning methods can result in poor out-of-study prediction performance when datasets are heterogeneous. Theoretical and applied work has shown $\textit{multi-study ensembling}$ to be a viable alternative that leverages the variability across datasets in a manner that promotes model generalizability. Multi-study ensembling uses a two-stage $\textit{stacking}$ strategy which fits study-specific models and estimates ensemble weights separately. This approach ignores, however, the ensemble properties at the model-fitting stage, potentially resulting in a loss of efficiency. We therefore propose $\textit{optimal ensemble construction}$, an $\textit{all-in-one}$ approach to multi-study stacking whereby we jointly estimate ensemble weights as well as parameters associated with each study-specific model. We prove that limiting cases of our approach yield existing methods such as multi-study stacking and pooling datasets before model fitting. We propose an efficient block coordinate descent algorithm to optimize the proposed loss function. We compare our approach to standard methods by applying it to a multi-country COVID-19 dataset for baseline mortality prediction. We show that when little data is available for a country before the onset of the pandemic, leveraging data from other countries can substantially improve prediction accuracy. Importantly, our approach outperforms multi-study stacking and other standard methods in this application. We further characterize the method's performance in simulations. Our method remains competitive with or outperforms multi-study stacking and other earlier methods across a range of between-study heterogeneity levels.

stat.ML↗

arXiv2021

Solving L1-regularized SVMs and related linear programs: Revisiting the effectiveness of Column and Constraint Generation

The linear Support Vector Machine (SVM) is a classic classification technique in machine learning. Motivated by applications in modern high dimensional statistics, we consider penalized SVM problems involving the minimization of a hinge-loss function with a convex sparsity-inducing regularizer such as: the L1-norm on the coefficients, its grouped generalization and the sorted L1-penalty (aka Slope). Each problem can be expressed as a Linear Program (LP) and is computationally challenging when the number of features and/or samples is large -- the current state of algorithms for these problems is rather nascent when compared to the usual L2-regularized linear SVM. To this end, we propose new computational algorithms for these LPs by bringing together techniques from (a) classical column (and constraint) generation methods and (b) first order methods for non-smooth convex optimization -- techniques that are rarely used together for solving large scale LPs. These components have their respective strengths; and while they are found to be useful as separate entities, they have not been used together in the context of solving large scale LPs such as the ones studied herein. Our approach complements the strengths of (a) and (b) -- leading to a scheme that seems to significantly outperform commercial solvers as well as specialized implementations for these problems. We present numerical results on a series of real and synthetic datasets demonstrating the surprising effectiveness of classic column/constraint generation methods in the context of challenging LP-based machine learning tasks.

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arXiv2021

Using L1-relaxation and integer programming to obtain dual bounds for sparse PCA

Principal component analysis (PCA) is one of the most widely used dimensionality reduction tools in data analysis. The PCA direction is a linear combination of all features with nonzero loadings -- this impedes interpretability. Sparse PCA (SPCA) is a framework that enhances interpretability by incorporating an additional sparsity requirement in the feature weights. However, unlike PCA, the SPCA problem is NP-hard. Most conventional methods for solving SPCA are heuristics with no guarantees, such as certificates of optimality on the solution-quality via associated dual bounds. Dual bounds are available via standard semidefinite programming (SDP) based relaxations, which may not be tight, and the SDPs are difficult to scale by off-the-shelf solvers. In this paper, we present a convex integer programming (IP) framework to derive dual bounds. At the heart of our approach is the so-called $\ell_1$-relaxation of SPCA. While the $\ell_1$-relaxation leads to convex optimization problems for $\ell_0$-sparse linear regression and relatives, it results in a non-convex optimization problem for the PCA problem. We first show that the $\ell_1$-relaxation gives a tight multiplicative bound on SPCA. Then we show how to use standard integer programming techniques to further relax the $\ell_1$-relaxation into a convex IP. We present worst-case results on the quality of the dual bound from the convex IP. We observe that the dual bounds are significantly better than worst-case performance and are superior to the SDP bounds in some real-life instances. Moreover, solving the convex IP model using commercial IP solvers appears to scale much better than solving the SDP-relaxation using commercial solvers. To the best of our knowledge, we obtain the best dual bounds for real and artificial instances for SPCA problems involving covariance matrices of size up to $2000\times 2000$.

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arXiv2021

Learning Sparse Classifiers: Continuous and Mixed Integer Optimization Perspectives

We consider a discrete optimization formulation for learning sparse classifiers, where the outcome depends upon a linear combination of a small subset of features. Recent work has shown that mixed integer programming (MIP) can be used to solve (to optimality) $\ell_0$-regularized regression problems at scales much larger than what was conventionally considered possible. Despite their usefulness, MIP-based global optimization approaches are significantly slower compared to the relatively mature algorithms for $\ell_1$-regularization and heuristics for nonconvex regularized problems. We aim to bridge this gap in computation times by developing new MIP-based algorithms for $\ell_0$-regularized classification. We propose two classes of scalable algorithms: an exact algorithm that can handle $p\approx 50,000$ features in a few minutes, and approximate algorithms that can address instances with $p\approx 10^6$ in times comparable to the fast $\ell_1$-based algorithms. Our exact algorithm is based on the novel idea of \textsl{integrality generation}, which solves the original problem (with $p$ binary variables) via a sequence of mixed integer programs that involve a small number of binary variables. Our approximate algorithms are based on coordinate descent and local combinatorial search. In addition, we present new estimation error bounds for a class of $\ell_0$-regularized estimators. Experiments on real and synthetic data demonstrate that our approach leads to models with considerably improved statistical performance (especially, variable selection) when compared to competing methods.

stat.ML↗

arXiv2021

Sparse Regression at Scale: Branch-and-Bound rooted in First-Order Optimization

We consider the least squares regression problem, penalized with a combination of the $\ell_{0}$ and squared $\ell_{2}$ penalty functions (a.k.a. $\ell_0 \ell_2$ regularization). Recent work shows that the resulting estimators are of key importance in many high-dimensional statistical settings. However, exact computation of these estimators remains a major challenge. Indeed, modern exact methods, based on mixed integer programming (MIP), face difficulties when the number of features $p \sim 10^4$. In this work, we present a new exact MIP framework for $\ell_0\ell_2$-regularized regression that can scale to $p \sim 10^7$, achieving speedups of at least $5000$x, compared to state-of-the-art exact methods. Unlike recent work, which relies on modern commercial MIP solvers, we design a specialized nonlinear branch-and-bound (BnB) framework, by critically exploiting the problem structure. A key distinguishing component in our framework lies in efficiently solving the node relaxations using a specialized first-order method, based on coordinate descent (CD). Our CD-based method effectively leverages information across the BnB nodes, through using warm starts, active sets, and gradient screening. In addition, we design a novel method for obtaining dual bounds from primal CD solutions, which certifiably works in high dimensions. Experiments on synthetic and real high-dimensional datasets demonstrate that our framework is not only significantly faster than the state of the art, but can also deliver certifiably optimal solutions to statistically challenging instances that cannot be handled with existing methods. We open source the implementation through our toolkit L0BnB.

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arXiv2020

Randomized Gradient Boosting Machine

Gradient Boosting Machine (GBM) introduced by Friedman is a powerful supervised learning algorithm that is very widely used in practice---it routinely features as a leading algorithm in machine learning competitions such as Kaggle and the KDDCup. In spite of the usefulness of GBM in practice, our current theoretical understanding of this method is rather limited. In this work, we propose Randomized Gradient Boosting Machine (RGBM) which leads to substantial computational gains compared to GBM, by using a randomization scheme to reduce search in the space of weak-learners. We derive novel computational guarantees for RGBM. We also provide a principled guideline towards better step-size selection in RGBM that does not require a line search. Our proposed framework is inspired by a special variant of coordinate descent that combines the benefits of randomized coordinate descent and greedy coordinate descent; and may be of independent interest as an optimization algorithm. As a special case, our results for RGBM lead to superior computational guarantees for GBM. Our computational guarantees depend upon a curious geometric quantity that we call Minimal Cosine Angle, which relates to the density of weak-learners in the prediction space. On a series of numerical experiments on real datasets, we demonstrate the effectiveness of RGBM over GBM in terms of obtaining a model with good training and/or testing data fidelity with a fraction of the computational cost.

cs.LG↗

arXiv2020

Integration of Survival Data from Multiple Studies

We introduce a statistical procedure that integrates survival data from multiple biomedical studies, to improve the accuracy of predictions of survival or other events, based on individual clinical and genomic profiles, compared to models developed leveraging only a single study or meta-analytic methods. The method accounts for potential differences in the relation between predictors and outcomes across studies, due to distinct patient populations, treatments and technologies to measure outcomes and biomarkers. These differences are modeled explicitly with study-specific parameters. We use hierarchical regularization to shrink the study-specific parameters towards each other and to borrow information across studies. Shrinkage of the study-specific parameters is controlled by a similarity matrix, which summarizes differences and similarities of the relations between covariates and outcomes across studies. We illustrate the method in a simulation study and using a collection of gene-expression datasets in ovarian cancer. We show that the proposed model increases the accuracy of survival prediction compared to alternative meta-analytic methods.

stat.AP↗

arXiv2020

Learning Hierarchical Interactions at Scale: A Convex Optimization Approach

In many learning settings, it is beneficial to augment the main features with pairwise interactions. Such interaction models can be often enhanced by performing variable selection under the so-called strong hierarchy constraint: an interaction is non-zero only if its associated main features are non-zero. Existing convex optimization based algorithms face difficulties in handling problems where the number of main features $p \sim 10^3$ (with total number of features $\sim p^2$). In this paper, we study a convex relaxation which enforces strong hierarchy and develop a highly scalable algorithm based on proximal gradient descent. We introduce novel screening rules that allow for solving the complicated proximal problem in parallel. In addition, we introduce a specialized active-set strategy with gradient screening for avoiding costly gradient computations. The framework can handle problems having dense design matrices, with $p = 50,000$ ($\sim 10^9$ interactions)---instances that are much larger than current state of the art. Experiments on real and synthetic data suggest that our toolkit hierScale outperforms the state of the art in terms of prediction and variable selection and can achieve over a 4900x speed-up.

stat.ML↗

arXiv2020

The Tree Ensemble Layer: Differentiability meets Conditional Computation

Neural networks and tree ensembles are state-of-the-art learners, each with its unique statistical and computational advantages. We aim to combine these advantages by introducing a new layer for neural networks, composed of an ensemble of differentiable decision trees (a.k.a. soft trees). While differentiable trees demonstrate promising results in the literature, they are typically slow in training and inference as they do not support conditional computation. We mitigate this issue by introducing a new sparse activation function for sample routing, and implement true conditional computation by developing specialized forward and backward propagation algorithms that exploit sparsity. Our efficient algorithms pave the way for jointly training over deep and wide tree ensembles using first-order methods (e.g., SGD). Experiments on 23 classification datasets indicate over 10x speed-ups compared to the differentiable trees used in the literature and over 20x reduction in the number of parameters compared to gradient boosted trees, while maintaining competitive performance. Moreover, experiments on CIFAR, MNIST, and Fashion MNIST indicate that replacing dense layers in CNNs with our tree layer reduces the test loss by 7-53% and the number of parameters by 8x. We provide an open-source TensorFlow implementation with a Keras API.

cs.LG↗

arXiv2020

Matrix Completion with Nonconvex Regularization: Spectral Operators and Scalable Algorithms

In this paper, we study the popularly dubbed matrix completion problem, where the task is to "fill in" the unobserved entries of a matrix from a small subset of observed entries, under the assumption that the underlying matrix is of low-rank. Our contributions herein, enhance our prior work on nuclear norm regularized problems for matrix completion (Mazumder et al., 2010) by incorporating a continuum of nonconvex penalty functions between the convex nuclear norm and nonconvex rank functions. Inspired by SOFT-IMPUTE (Mazumder et al., 2010; Hastie et al., 2016), we propose NC-IMPUTE- an EM-flavored algorithmic framework for computing a family of nonconvex penalized matrix completion problems with warm-starts. We present a systematic study of the associated spectral thresholding operators, which play an important role in the overall algorithm. We study convergence properties of the algorithm. Using structured low-rank SVD computations, we demonstrate the computational scalability of our proposal for problems up to the Netflix size (approximately, a $500,000 \times 20, 000$ matrix with $10^8$ observed entries). We demonstrate that on a wide range of synthetic and real data instances, our proposed nonconvex regularization framework leads to low-rank solutions with better predictive performance when compared to those obtained from nuclear norm problems. Implementations of algorithms proposed herein, written in the R programming language, are made available on github.

stat.CO↗

arXiv2020

Fast Best Subset Selection: Coordinate Descent and Local Combinatorial Optimization Algorithms

The $L_0$-regularized least squares problem (a.k.a. best subsets) is central to sparse statistical learning and has attracted significant attention across the wider statistics, machine learning, and optimization communities. Recent work has shown that modern mixed integer optimization (MIO) solvers can be used to address small to moderate instances of this problem. In spite of the usefulness of $L_0$-based estimators and generic MIO solvers, there is a steep computational price to pay when compared to popular sparse learning algorithms (e.g., based on $L_1$ regularization). In this paper, we aim to push the frontiers of computation for a family of $L_0$-regularized problems with additional convex penalties. We propose a new hierarchy of necessary optimality conditions for these problems. We develop fast algorithms, based on coordinate descent and local combinatorial optimization, that are guaranteed to converge to solutions satisfying these optimality conditions. From a statistical viewpoint, an interesting story emerges. When the signal strength is high, our combinatorial optimization algorithms have an edge in challenging statistical settings. When the signal is lower, pure $L_0$ benefits from additional convex regularization. We empirically demonstrate that our family of $L_0$-based estimators can outperform the state-of-the-art sparse learning algorithms in terms of a combination of prediction, estimation, and variable selection metrics under various regimes (e.g., different signal strengths, feature correlations, number of samples and features). Our new open-source sparse learning toolkit L0Learn (available on CRAN and Github) reaches up to a three-fold speedup (with $p$ up to $10^6$) when compared to competing toolkits such as glmnet and ncvreg.

stat.CO↗

arXiv2019

Computing the degrees of freedom of rank-regularized estimators and cousins

Estimating a low rank matrix from its linear measurements is a problem of central importance in contemporary statistical analysis. The choice of tuning parameters for estimators remains an important challenge from a theoretical and practical perspective. To this end, Stein's Unbiased Risk Estimate (SURE) framework provides a well-grounded statistical framework for degrees of freedom estimation. In this paper, we use the SURE framework to obtain degrees of freedom estimates for a general class of spectral regularized matrix estimators, generalizing beyond the class of estimators that have been studied thus far. To this end, we use a result due to Shapiro (2002) pertaining to the differentiability of symmetric matrix valued functions, developed in the context of semidefinite optimization algorithms. We rigorously verify the applicability of Stein's lemma towards the derivation of degrees of freedom estimates; and also present new techniques based on Gaussian convolution to estimate the degrees of freedom of a class of spectral estimators to which Stein's lemma is not directly applicable.

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