Stochastic bilevel optimization finds widespread applications in machine learning, including meta-learning, hyperparameter optimization, and neural architecture search. To extend stochastic bilevel optimization to distributed data, several decentralized stochastic bilevel optimization algorithms have been developed. However, existing methods often suffer from slow convergence rates and high communication costs in heterogeneous settings, limiting their applicability to real-world tasks. To address these issues, we propose two novel decentralized stochastic bilevel gradient descent algorithms based on simultaneous and alternating update strategies. Our algorithms can achieve faster convergence rates and lower communication costs than existing methods. Importantly, our convergence analyses do not rely on strong assumptions regarding heterogeneity. More importantly, our theoretical analysis clearly discloses how the additional communication required for estimating hypergradient under the heterogeneous setting affects the convergence rate. To the best of our knowledge, this is the first time such favorable theoretical results have been achieved with mild assumptions in the heterogeneous setting. Furthermore, we demonstrate how to establish the convergence rate for the alternating update strategy when combined with the variance-reduced gradient. Finally, experimental results confirm the efficacy of our algorithms.
The rapid proliferation of data across diverse fields has accentuated the importance of accurate imputation for missing values. This task is crucial for ensuring data integrity and deriving meaningful insights. In response to this challenge, we present Xputer, a novel imputation tool that adeptly integrates Non-negative Matrix Factorization (NMF) with the predictive strengths of XGBoost. One of Xputer's standout features is its versatility: it supports zero imputation, enables hyperparameter optimization through Optuna, and allows users to define the number of iterations. For enhanced user experience and accessibility, we have equipped Xputer with an intuitive Graphical User Interface (GUI) ensuring ease of handling, even for those less familiar with computational tools. In performance benchmarks, Xputer not only rivals the computational speed of established tools such as IterativeImputer but also often outperforms them in terms of imputation accuracy. Furthermore, Xputer autonomously handles a diverse spectrum of data types, including categorical, continuous, and Boolean, eliminating the need for prior preprocessing. Given its blend of performance, flexibility, and user-friendly design, Xputer emerges as a state-of-the-art solution in the realm of data imputation.
Bilevel optimization has gained significant attention in recent years due to its broad applications in machine learning. This paper focuses on bilevel optimization in decentralized networks and proposes a novel single-loop algorithm for solving decentralized bilevel optimization with a strongly convex lower-level problem. Our approach is a fully single-loop method that approximates the hypergradient using only two matrix-vector multiplications per iteration. Importantly, our algorithm does not require any gradient heterogeneity assumption, distinguishing it from existing methods for decentralized bilevel optimization and federated bilevel optimization. Our analysis demonstrates that the proposed algorithm achieves the best-known convergence rate for bilevel optimization algorithms. We also present experimental results on hyperparameter optimization problems using both synthetic and MNIST datasets, which demonstrate the efficiency of our proposed algorithm.
Web-scale ranking systems at Meta serving billions of users is complex. Improving ranking models is essential but engineering heavy. Automated Machine Learning (AutoML) can release engineers from labor intensive work of tuning ranking models; however, it is unknown if AutoML is efficient enough to meet tight production timeline in real-world and, at the same time, bring additional improvements to the strong baselines. Moreover, to achieve higher ranking performance, there is an ever-increasing demand to scale up ranking models to even larger capacity, which imposes more challenges on the efficiency. The large scale of models and tight production schedule requires AutoML to outperform human baselines by only using a small number of model evaluation trials (around 100). We presents a sampling-based AutoML method, focusing on neural architecture search and hyperparameter optimization, addressing these challenges in Meta-scale production when building large capacity models. Our approach efficiently handles large-scale data demands. It leverages a lightweight predictor-based searcher and reinforcement learning to explore vast search spaces, significantly reducing the number of model evaluations. Through experiments in large capacity modeling for CTR and CVR applications, we show that our method achieves outstanding Return on Investment (ROI) versus human tuned baselines, with up to 0.09% Normalized Entropy (NE) loss reduction or $25\%$ Query per Second (QPS) increase by only sampling one hundred models on average from a curated search space. The proposed AutoML method has already made real-world impact where a discovered Instagram CTR model with up to -0.36% NE gain (over existing production baseline) was selected for large-scale online A/B test and show statistically significant gain. These production results proved AutoML efficacy and accelerated its adoption in ranking systems at Meta.
A forecasting ensemble consisting of a diverse range of estimators for both local and global univariate forecasting, in particular MQ-CNN,DeepAR, Prophet, NPTS, ARIMA and ETS, can be used to make forecasts for a variety of problems. This paper delves into the aspect of adding different hyperparameter optimization strategies to the deep learning models in such a setup (DeepAR and MQ-CNN), exploring the trade-off between added training cost and the increase in accuracy for different configurations. It shows that in such a setup, adding hyperparameter optimization can lead to performance improvements, with the final setup having a 9.9 % percent accuracy improvement with respect to the avg-wQL over the baseline ensemble without HPO, accompanied by a 65.8 % increase in end-to-end ensemble latency. This improvement is based on an empirical analysis of combining the ensemble pipeline with different tuning strategies, namely Bayesian Optimisation and Hyperband and different configurations of those strategies. In the final configuration, the proposed combination of ensemble learning and HPO outperforms the state of the art commercial AutoML forecasting solution, Amazon Forecast, with a 3.5 % lower error and 16.0 % lower end-to-end ensemble latency.
The study of ground reaction forces (GRF) is used to characterize the mechanical loading experienced by individuals in movements such as running, which is clinically applicable to identify athletes at risk for stress-related injuries. Our aim in this paper is to determine if data collected with inertial measurement units (IMUs), that can be worn by athletes during outdoor runs, can be used to predict GRF with sufficient accuracy to allow the analysis of its derived biomechanical variables (e.g., contact time and loading rate). In this paper, we consider lightweight approaches in contrast to state-of-the-art prediction using LSTM neural networks. Specifically, we compare use of LSTMs to k-Nearest Neighbors (KNN) regression as well as propose a novel solution, SVD Embedding Regression (SER), using linear regression between singular value decomposition embeddings of IMUs data (input) and GRF data (output). We evaluate the accuracy of these techniques when using training data collected from different athletes, from the same athlete, or both, and we explore the use of acceleration and angular velocity data from sensors at different locations (sacrum and shanks). Our results illustrate that simple machine learning methods such as SER and KNN can be similarly accurate or more accurate than LSTM neural networks, with much faster training times and hyperparameter optimization; in particular, SER and KNN are more accurate when personal training data are available, and KNN comes with benefit of providing provenance of prediction. Notably, the use of personal data reduces prediction errors of all methods for most biomechanical variables.
We introduce TabRepo, a new dataset of tabular model evaluations and predictions. TabRepo contains the predictions and metrics of 1310 models evaluated on 200 classification and regression datasets. We illustrate the benefit of our dataset in multiple ways. First, we show that it allows to perform analysis such as comparing Hyperparameter Optimization against current AutoML systems while also considering ensembling at marginal cost by using precomputed model predictions. Second, we show that our dataset can be readily leveraged to perform transfer-learning. In particular, we show that applying standard transfer-learning techniques allows to outperform current state-of-the-art tabular systems in accuracy, runtime and latency.
In this paper, we propose Saturn, a new data system to improve the efficiency of multi-large-model training (e.g., during model selection/hyperparameter optimization). We first identify three key interconnected systems challenges for users building large models in this setting -- parallelism technique selection, distribution of GPUs over jobs, and scheduling. We then formalize these as a joint problem, and build a new system architecture to tackle these challenges simultaneously. Our evaluations show that our joint-optimization approach yields 39-49% lower model selection runtimes than typical current DL practice.
We propose principled Gaussian processes (GPs) for modeling functions defined over the edge set of a simplicial 2-complex, a structure similar to a graph in which edges may form triangular faces. This approach is intended for learning flow-type data on networks where edge flows can be characterized by the discrete divergence and curl. Drawing upon the Hodge decomposition, we first develop classes of divergence-free and curl-free edge GPs, suitable for various applications. We then combine them to create \emph{Hodge-compositional edge GPs} that are expressive enough to represent any edge function. These GPs facilitate direct and independent learning for the different Hodge components of edge functions, enabling us to capture their relevance during hyperparameter optimization. To highlight their practical potential, we apply them for flow data inference in currency exchange, ocean currents and water supply networks, comparing them to alternative models.
Training and inference in Gaussian processes (GPs) require solving linear systems with $n\times n$ kernel matrices. To address the prohibitive $\mathcal{O}(n^3)$ time complexity, recent work has employed fast iterative methods, like conjugate gradients (CG). However, as datasets increase in magnitude, the kernel matrices become increasingly ill-conditioned and still require $\mathcal{O}(n^2)$ space without partitioning. Thus, while CG increases the size of datasets GPs can be trained on, modern datasets reach scales beyond its applicability. In this work, we propose an iterative method which only accesses subblocks of the kernel matrix, effectively enabling mini-batching. Our algorithm, based on alternating projection, has $\mathcal{O}(n)$ per-iteration time and space complexity, solving many of the practical challenges of scaling GPs to very large datasets. Theoretically, we prove the method enjoys linear convergence. Empirically, we demonstrate its fast convergence in practice and robustness to ill-conditioning. On large-scale benchmark datasets with up to four million data points, our approach accelerates GP training and inference by speed-up factors up to $27\times$ and $72 \times$, respectively, compared to CG.
Accurate solar power forecasting is pivotal for the global transition towards sustainable energy systems. This study conducts a meticulous comparison between Quantum Long Short-Term Memory (QLSTM) and classical Long Short-Term Memory (LSTM) models for solar power production forecasting. The primary objective is to evaluate the potential advantages of QLSTMs, leveraging their exponential representational capabilities, in capturing the intricate spatiotemporal patterns inherent in renewable energy data. Through controlled experiments on real-world photovoltaic datasets, our findings reveal promising improvements offered by QLSTMs, including accelerated training convergence and substantially reduced test loss within the initial epoch compared to classical LSTMs. These empirical results demonstrate QLSTM's potential to swiftly assimilate complex time series relationships, enabled by quantum phenomena like superposition. However, realizing QLSTM's full capabilities necessitates further research into model validation across diverse conditions, systematic hyperparameter optimization, hardware noise resilience, and applications to correlated renewable forecasting problems. With continued progress, quantum machine learning can offer a paradigm shift in renewable energy time series prediction, potentially ushering in an era of unprecedented accuracy and reliability in solar power forecasting worldwide. This pioneering work provides initial evidence substantiating quantum advantages over classical LSTM models while acknowledging present limitations. Through rigorous benchmarking grounded in real-world data, our study illustrates a promising trajectory for quantum learning in renewable forecasting.
Reinforcement learning (RL) has emerged as a powerful approach for tackling complex problems. The recent introduction of multi-objective reinforcement learning (MORL) has further expanded the scope of RL by enabling agents to make trade-offs among multiple objectives. This advancement not only has broadened the range of problems that can be tackled but also created numerous opportunities for exploration and advancement. Yet, the effectiveness of RL agents heavily relies on appropriately setting their hyperparameters. In practice, this task often proves to be challenging, leading to unsuccessful deployments of these techniques in various instances. Hence, prior research has explored hyperparameter optimization in RL to address this concern. This paper presents an initial investigation into the challenge of hyperparameter optimization specifically for MORL. We formalize the problem, highlight its distinctive challenges, and propose a systematic methodology to address it. The proposed methodology is applied to a well-known environment using a state-of-the-art MORL algorithm, and preliminary results are reported. Our findings indicate that the proposed methodology can effectively provide hyperparameter configurations that significantly enhance the performance of MORL agents. Furthermore, this study identifies various future research opportunities to further advance the field of hyperparameter optimization for MORL.
In a previous work we introduced, in the context of gravitational wave science, an initial study on an automated domain-decomposition approach for reduced basis through hp-greedy refinement. The approach constructs local reduced bases of lower dimensionality than global ones, with the same or higher accuracy. These ``light'' local bases should imply both faster evaluations when predicting new waveforms and faster data analysis, in particular faster statistical inference (the forward and inverse problems, respectively). In this approach, however, we have previously found important dependence on several hyperparameters, which do not appear in global reduced basis. This naturally leads to the problem of hyperparameter optimization (HPO), which is the subject of this paper. We tackle the problem through a Bayesian optimization, and show its superiority when compared to grid or random searches. We find that for gravitational waves from the collision of two spinning but non-precessing black holes, for the same accuracy, local hp-greedy reduced bases with HPO have a lower dimensionality of up to $4 \times$ for the cases here studied, depending on the desired accuracy. This factor should directly translate in a parameter estimation speedup, for instance. Such acceleration might help in the near real-time requirements for electromagnetic counterparts of gravitational waves from compact binary coalescences. In addition, we find that the Bayesian approach used in this paper for HPO is two orders of magnitude faster than, for example, a grid search, with about a $100 \times$ acceleration. The code developed for this project is available as open source from public repositories.
In contemporary machine learning workloads, numerous hyper-parameter search algorithms are frequently utilized to efficiently discover high-performing hyper-parameter values, such as learning and regularization rates. As a result, a range of parameter schedules have been designed to leverage the capability of adjusting hyper-parameters during training to enhance loss performance. These schedules, however, introduce new hyper-parameters to be searched and do not account for the current loss values of the models being trained. To address these issues, we propose Population Descent (PopDescent), a progress-aware hyper-parameter tuning technique that employs a memetic, population-based search. By merging evolutionary and local search processes, PopDescent proactively explores hyper-parameter options during training based on their performance. Our trials on standard machine learning vision tasks show that PopDescent converges faster than existing search methods, finding model parameters with test-loss values up to 18% lower, even when considering the use of schedules. Moreover, we highlight the robustness of PopDescent to its initial training parameters, a crucial characteristic for hyper-parameter search techniques.
Quantum kernel methods are a promising method in quantum machine learning thanks to the guarantees connected to them. Their accessibility for analytic considerations also opens up the possibility of prescreening datasets based on their potential for a quantum advantage. To do so, earlier works developed the geometric difference, which can be understood as a closeness measure between two kernel-based machine learning approaches, most importantly between a quantum kernel and a classical kernel. This metric links the quantum and classical model complexities, and it was developed to bound generalization error. Therefore, it raises the question of how this metric behaves in an empirical setting. In this work, we investigate the effects of hyperparameter choice on the model performance and the generalization gap between classical and quantum kernels. The importance of hyperparameters is well known also for classical machine learning. Of special interest are hyperparameters associated with the quantum Hamiltonian evolution feature map, as well as the number of qubits to trace out before computing a projected quantum kernel. We conduct a thorough investigation of the hyperparameters across 11 datasets and we identify certain aspects that can be exploited. Analyzing the effects of certain hyperparameter settings on the empirical performance, as measured by cross validation accuracy, and generalization ability, as measured by geometric difference described above, brings us one step closer to understanding the potential of quantum kernel methods on classical datasets.
Making models algorithmically fairer in tabular data has been long studied, with techniques typically oriented towards fixes which usually take a neural model with an undesirable outcome and make changes to how the data are ingested, what the model weights are, or how outputs are processed. We employ an emergent and different strategy where we consider updating the model's architecture and training hyperparameters to find an entirely new model with better outcomes from the beginning of the debiasing procedure. In this work, we propose using multi-objective Neural Architecture Search (NAS) and Hyperparameter Optimization (HPO) in the first application to the very challenging domain of tabular data. We conduct extensive exploration of architectural and hyperparameter spaces (MLP, ResNet, and FT-Transformer) across diverse datasets, demonstrating the dependence of accuracy and fairness metrics of model predictions on hyperparameter combinations. We show that models optimized solely for accuracy with NAS often fail to inherently address fairness concerns. We propose a novel approach that jointly optimizes architectural and training hyperparameters in a multi-objective constraint of both accuracy and fairness. We produce architectures that consistently Pareto dominate state-of-the-art bias mitigation methods either in fairness, accuracy or both, all of this while being Pareto-optimal over hyperparameters achieved through single-objective (accuracy) optimization runs. This research underscores the promise of automating fairness and accuracy optimization in deep learning models.
This work endeavors to juxtapose the efficacy of machine learning algorithms within classical and quantum computational paradigms. Particularly, by emphasizing on Support Vector Machines (SVM), we scrutinize the classification prowess of classical SVM and Quantum Support Vector Machines (QSVM) operational on quantum hardware over the Iris dataset. The methodology embraced encapsulates an extensive array of experiments orchestrated through the Qiskit library, alongside hyperparameter optimization. The findings unveil that in particular scenarios, QSVMs extend a level of accuracy that can vie with classical SVMs, albeit the execution times are presently protracted. Moreover, we underscore that augmenting quantum computational capacity and the magnitude of parallelism can markedly ameliorate the performance of quantum machine learning algorithms. This inquiry furnishes invaluable insights regarding the extant scenario and future potentiality of machine learning applications in the quantum epoch. Colab: https://t.ly/QKuz0
How does the formulation of a target variable affect performance within the ML pipeline? The experiments in this study examine numeric targets that have been binarized by comparing against a threshold. We compare the predictive performance of regression models trained to predict the numeric targets vs. classifiers trained to predict their binarized counterparts. Specifically, we make this comparison at every point of a randomized hyperparameter optimization search to understand the effect of computational resource budget on the tradeoff between the two. We find that regression requires significantly more computational effort to converge upon the optimal performance, and is more sensitive to both randomness and heuristic choices in the training process. Although classification can and does benefit from systematic hyperparameter tuning and model selection, the improvements are much less than for regression. This work comprises the first systematic comparison of regression and classification within the framework of computational resource requirements. Our findings contribute to calls for greater replicability and efficiency within the ML pipeline for the sake of building more sustainable and robust AI systems.
Evaluating the adversarial robustness of machine learning models using gradient-based attacks is challenging. In this work, we show that hyperparameter optimization can improve fast minimum-norm attacks by automating the selection of the loss function, the optimizer and the step-size scheduler, along with the corresponding hyperparameters. Our extensive evaluation involving several robust models demonstrates the improved efficacy of fast minimum-norm attacks when hyper-up with hyperparameter optimization. We release our open-source code at https://github.com/pralab/HO-FMN.
The theoretical landscape of federated learning (FL) undergoes rapid evolution, but its practical application encounters a series of intricate challenges, and hyperparameter optimization is one of these critical challenges. Amongst the diverse adjustments in hyperparameters, the adaptation of the learning rate emerges as a crucial component, holding the promise of significantly enhancing the efficacy of FL systems. In response to this critical need, this paper presents FedHyper, a novel hypergradient-based learning rate adaptation algorithm specifically designed for FL. FedHyper serves as a universal learning rate scheduler that can adapt both global and local rates as the training progresses. In addition, FedHyper not only showcases unparalleled robustness to a spectrum of initial learning rate configurations but also significantly alleviates the necessity for laborious empirical learning rate adjustments. We provide a comprehensive theoretical analysis of FedHyper's convergence rate and conduct extensive experiments on vision and language benchmark datasets. The results demonstrate that FEDHYPER consistently converges 1.1-3x faster than FedAvg and the competing baselines while achieving superior final accuracy. Moreover, FedHyper catalyzes a remarkable surge in accuracy, augmenting it by up to 15% compared to FedAvg under suboptimal initial learning rate settings.