Lam M. Nguyen

Duy A. Nguyen, Trang H. Tran, Huy Hieu Pham et al. · cmu, deepmind

In this work, we investigate the time series representation learning problem using self-supervised techniques. Contrastive learning is well-known in this area as it is a powerful method for extracting information from the series and generating task-appropriate representations. Despite its proficiency in capturing time series characteristics, these techniques often overlook a critical factor - the inherent noise in this type of data, a consideration usually emphasized in general time series analysis. Moreover, there is a notable absence of attention to developing efficient yet lightweight encoder architectures, with an undue focus on delivering contrastive losses. Our work address these gaps by proposing an innovative training strategy that promotes consistent representation learning, accounting for the presence of noise-prone signals in natural time series. Furthermore, we propose an encoder architecture that incorporates dilated convolution within the Inception block, resulting in a scalable and robust network with a wide receptive field. Experimental findings underscore the effectiveness of our method, consistently outperforming state-of-the-art approaches across various tasks, including forecasting, classification, and abnormality detection. Notably, our method attains the top rank in over two-thirds of the classification UCR datasets, utilizing only 40% of the parameters compared to the second-best approach. Our source code for CoInception framework is accessible at https://github.com/anhduy0911/CoInception.

Tuomas Oikarinen, Subhro Das, Lam M. Nguyen et al.

Concept bottleneck models (CBM) are a popular way of creating more interpretable neural networks by having hidden layer neurons correspond to human-understandable concepts. However, existing CBMs and their variants have two crucial limitations: first, they need to collect labeled data for each of the predefined concepts, which is time consuming and labor intensive; second, the accuracy of a CBM is often significantly lower than that of a standard neural network, especially on more complex datasets. This poor performance creates a barrier for adopting CBMs in practical real world applications. Motivated by these challenges, we propose Label-free CBM which is a novel framework to transform any neural network into an interpretable CBM without labeled concept data, while retaining a high accuracy. Our Label-free CBM has many advantages, it is: scalable - we present the first CBM scaled to ImageNet, efficient - creating a CBM takes only a few hours even for very large datasets, and automated - training it for a new dataset requires minimal human effort. Our code is available at https://github.com/Trustworthy-ML-Lab/Label-free-CBM. Finally, in Appendix B we conduct a large scale user evaluation of the interpretability of our method.

Trang H. Tran, Lam M. Nguyen, Kyongmin Yeo et al. · ibm-research

Time series forecasting using historical data has been an interesting and challenging topic, especially when the data is corrupted by missing values. In many industrial problem, it is important to learn the inference function between the auxiliary observations and target variables as it provides additional knowledge when the data is not fully observed. We develop an end-to-end time series model that aims to learn the such inference relation and make a multiple-step ahead forecast. Our framework trains jointly two neural networks, one to learn the feature-wise correlations and the other for the modeling of temporal behaviors. Our model is capable of simultaneously imputing the missing entries and making a multiple-step ahead prediction. The experiments show good overall performance of our framework over existing methods in both imputation and forecasting tasks.

Trang H. Tran, Lam M. Nguyen, Katya Scheinberg · ibm-research

Queueing systems appear in many important real-life applications including communication networks, transportation and manufacturing systems. Reinforcement learning (RL) framework is a suitable model for the queueing control problem where the underlying dynamics are usually unknown and the agent receives little information from the environment to navigate. In this work, we investigate the optimization aspects of the queueing model as a RL environment and provide insight to learn the optimal policy efficiently. We propose a new parameterization of the policy by using the intrinsic properties of queueing network systems. Experiments show good performance of our methods with various load conditions from light to heavy traffic.

Wang Zhang, Tsui-Wei Weng, Subhro Das et al. · ibm-research

Deep neural networks (DNN) have shown great capacity of modeling a dynamical system; nevertheless, they usually do not obey physics constraints such as conservation laws. This paper proposes a new learning framework named ConCerNet to improve the trustworthiness of the DNN based dynamics modeling to endow the invariant properties. ConCerNet consists of two steps: (i) a contrastive learning method to automatically capture the system invariants (i.e. conservation properties) along the trajectory observations; (ii) a neural projection layer to guarantee that the learned dynamics models preserve the learned invariants. We theoretically prove the functional relationship between the learned latent representation and the unknown system invariant function. Experiments show that our method consistently outperforms the baseline neural networks in both coordinate error and conservation metrics by a large margin. With neural network based parameterization and no dependence on prior knowledge, our method can be extended to complex and large-scale dynamics by leveraging an autoencoder.

Lam M. Nguyen, Trang H. Tran · ibm-research

Stochastic gradient descent (SGD) algorithm is the method of choice in many machine learning tasks thanks to its scalability and efficiency in dealing with large-scale problems. In this paper, we focus on the shuffling version of SGD which matches the mainstream practical heuristics. We show the convergence to a global solution of shuffling SGD for a class of non-convex functions under over-parameterized settings. Our analysis employs more relaxed non-convex assumptions than previous literature. Nevertheless, we maintain the desired computational complexity as shuffling SGD has achieved in the general convex setting.

Toan N. Nguyen, Phuong Ha Nguyen, Lam M. Nguyen et al.

Each round in Differential Private Stochastic Gradient Descent (DPSGD) transmits a sum of clipped gradients obfuscated with Gaussian noise to a central server which uses this to update a global model which often represents a deep neural network. Since the clipped gradients are computed separately, which we call Individual Clipping (IC), deep neural networks like resnet-18 cannot use Batch Normalization Layers (BNL) which is a crucial component in deep neural networks for achieving a high accuracy. To utilize BNL, we introduce Batch Clipping (BC) where, instead of clipping single gradients as in the orginal DPSGD, we average and clip batches of gradients. Moreover, the model entries of different layers have different sensitivities to the added Gaussian noise. Therefore, Adaptive Layerwise Clipping methods (ALC), where each layer has its own adaptively finetuned clipping constant, have been introduced and studied, but so far without rigorous DP proofs. In this paper, we propose {\em a new ALC and provide rigorous DP proofs for both BC and ALC}. Experiments show that our modified DPSGD with BC and ALC for CIFAR-$10$ with resnet-$18$ converges while DPSGD with IC and ALC does not.

Yunshi Wen, Wesley M. Gifford, Chandra Reddy et al.

The recent surge in Time Series Foundation Models has rapidly advanced the field, yet the heterogeneous training setups across studies make it difficult to attribute improvements to architectural innovations versus data engineering. In this work, we investigate the potential of a standard patch Transformer, demonstrating that this generic architecture achieves state-of-the-art zero-shot forecasting performance using a straightforward training protocol. We conduct a comprehensive ablation study that covers model scaling, data composition, and training techniques to isolate the essential ingredients for high performance. Our findings identify the key drivers of performance, while confirming that the generic architecture itself demonstrates excellent scalability. By strictly controlling these variables, we provide comprehensive empirical results on model scaling across multiple dimensions. We release our open-source model and detailed findings to establish a transparent, reproducible baseline for future research.

Marten van Dijk, Phuong Ha Nguyen, Toan N. Nguyen et al.

Classical differential private DP-SGD implements individual clipping with random subsampling, which forces a mini-batch SGD approach. We provide a general differential private algorithmic framework that goes beyond DP-SGD and allows any possible first order optimizers (e.g., classical SGD and momentum based SGD approaches) in combination with batch clipping, which clips an aggregate of computed gradients rather than summing clipped gradients (as is done in individual clipping). The framework also admits sampling techniques beyond random subsampling such as shuffling. Our DP analysis follows the $f$-DP approach and introduces a new proof technique which allows us to derive simple closed form expressions and to also analyse group privacy. In particular, for $E$ epochs work and groups of size $g$, we show a $\sqrt{g E}$ DP dependency for batch clipping with shuffling.

Linbo Liu, Trong Nghia Hoang, Lam M. Nguyen et al.

Randomized smoothing has recently attracted attentions in the field of adversarial robustness to provide provable robustness guarantees on smoothed neural network classifiers. However, existing works show that vanilla randomized smoothing usually does not provide good robustness performance and often requires (re)training techniques on the base classifier in order to boost the robustness of the resulting smoothed classifier. In this work, we propose two cost-effective approaches to boost the robustness of randomized smoothing while preserving its clean performance. The first approach introduces a new robust training method AdvMacerwhich combines adversarial training and robustness certification maximization for randomized smoothing. We show that AdvMacer can improve the robustness performance of randomized smoothing classifiers compared to SOTA baselines, while being 3x faster to train than MACER baseline. The second approach introduces a post-processing method EsbRS which greatly improves the robustness certificate based on building model ensembles. We explore different aspects of model ensembles that has not been studied by prior works and propose a novel design methodology to further improve robustness of the ensemble based on our theoretical analysis.

Quang Minh Nguyen, Lam M. Nguyen, Subhro Das

Multivariate time series (MTS) analysis prevails in real-world applications such as finance, climate science and healthcare. The various self-attention mechanisms, the backbone of the state-of-the-art Transformer-based models, efficiently discover the temporal dependencies, yet cannot well capture the intricate cross-correlation between different features of MTS data, which inherently stems from complex dynamical systems in practice. To this end, we propose a novel correlated attention mechanism, which not only efficiently captures feature-wise dependencies, but can also be seamlessly integrated within the encoder blocks of existing well-known Transformers to gain efficiency improvement. In particular, correlated attention operates across feature channels to compute cross-covariance matrices between queries and keys with different lag values, and selectively aggregate representations at the sub-series level. This architecture facilitates automated discovery and representation learning of not only instantaneous but also lagged cross-correlations, while inherently capturing time series auto-correlation. When combined with prevalent Transformer baselines, correlated attention mechanism constitutes a better alternative for encoder-only architectures, which are suitable for a wide range of tasks including imputation, anomaly detection and classification. Extensive experiments on the aforementioned tasks consistently underscore the advantages of correlated attention mechanism in enhancing base Transformer models, and demonstrate our state-of-the-art results in imputation, anomaly detection and classification.

Yunshi Wen, Tengfei Ma, Tsui-Wei Weng et al.

In time-series analysis, many recent works seek to provide a unified view and representation for time-series across multiple domains, leading to the development of foundation models for time-series data. Despite diverse modeling techniques, existing models are black boxes and fail to provide insights and explanations about their representations. In this paper, we present VQShape, a pre-trained, generalizable, and interpretable model for time-series representation learning and classification. By introducing a novel representation for time-series data, we forge a connection between the latent space of VQShape and shape-level features. Using vector quantization, we show that time-series from different domains can be described using a unified set of low-dimensional codes, where each code can be represented as an abstracted shape in the time domain. On classification tasks, we show that the representations of VQShape can be utilized to build interpretable classifiers, achieving comparable performance to specialist models. Additionally, in zero-shot learning, VQShape and its codebook can generalize to previously unseen datasets and domains that are not included in the pre-training process. The code and pre-trained weights are available at https://github.com/YunshiWen/VQShape.

Trang H. Tran, Lam M. Nguyen, Kyongmin Yeo et al.

Foundation models have recently gained attention within the field of machine learning thanks to its efficiency in broad data processing. While researchers had attempted to extend this success to time series models, the main challenge is effectively extracting representations and transferring knowledge from pretraining datasets to the target finetuning dataset. To tackle this issue, we introduce a novel pretraining procedure that leverages supervised contrastive learning to distinguish features within each pretraining dataset. This pretraining phase enables a probabilistic similarity metric, which assesses the likelihood of a univariate sample being closely related to one of the pretraining datasets. Subsequently, using this similarity metric as a guide, we propose a fine-tuning procedure designed to enhance the accurate prediction of the target data by aligning it more closely with the learned dynamics of the pretraining datasets. Our experiments have shown promising results which demonstrate the efficacy of our approach.

Quan M. Tran, Suong N. Hoang, Lam M. Nguyen et al.

Foundational models (FMs), pretrained on extensive datasets using self-supervised techniques, are capable of learning generalized patterns from large amounts of data. This reduces the need for extensive labeled datasets for each new task, saving both time and resources by leveraging the broad knowledge base established during pretraining. Most research on FMs has primarily focused on unstructured data, such as text and images, or semi-structured data, like time-series. However, there has been limited attention to structured data, such as tabular data, which, despite its prevalence, remains under-studied due to a lack of clean datasets and insufficient research on the transferability of FMs for various tabular data tasks. In response to this gap, we introduce a framework called TabularFM, which incorporates state-of-the-art methods for developing FMs specifically for tabular data. This includes variations of neural architectures such as GANs, VAEs, and Transformers. We have curated a million of tabular datasets and released cleaned versions to facilitate the development of tabular FMs. We pretrained FMs on this curated data, benchmarked various learning methods on these datasets, and released the pretrained models along with leaderboards for future comparative studies. Our fully open-sourced system provides a comprehensive analysis of the transferability of tabular FMs. By releasing these datasets, pretrained models, and leaderboards, we aim to enhance the validity and usability of tabular FMs in the near future.

Yilan Chen, Wei Huang, Lam M. Nguyen et al.

Recent research shows that the dynamics of an infinitely wide neural network (NN) trained by gradient descent can be characterized by Neural Tangent Kernel (NTK) \citep{jacot2018neural}. Under the squared loss, the infinite-width NN trained by gradient descent with an infinitely small learning rate is equivalent to kernel regression with NTK \citep{arora2019exact}. However, the equivalence is only known for ridge regression currently \citep{arora2019harnessing}, while the equivalence between NN and other kernel machines (KMs), e.g. support vector machine (SVM), remains unknown. Therefore, in this work, we propose to establish the equivalence between NN and SVM, and specifically, the infinitely wide NN trained by soft margin loss and the standard soft margin SVM with NTK trained by subgradient descent. Our main theoretical results include establishing the equivalences between NNs and a broad family of $\ell_2$ regularized KMs with finite-width bounds, which cannot be handled by prior work, and showing that every finite-width NN trained by such regularized loss functions is approximately a KM. Furthermore, we demonstrate our theory can enable three practical applications, including (i) \textit{non-vacuous} generalization bound of NN via the corresponding KM; (ii) \textit{non-trivial} robustness certificate for the infinite-width NN (while existing robustness verification methods would provide vacuous bounds); (iii) intrinsically more robust infinite-width NNs than those from previous kernel regression. Our code for the experiments is available at \url{https://github.com/leslie-CH/equiv-nn-svm}.

Wang Zhang, Ziwen Ma, Subhro Das et al.

Neural networks are powerful tools in various applications, and quantifying their uncertainty is crucial for reliable decision-making. In the deep learning field, the uncertainties are usually categorized into aleatoric (data) and epistemic (model) uncertainty. In this paper, we point out that the existing popular variance attenuation method highly overestimates aleatoric uncertainty. To address this issue, we propose a new estimation method by actively de-noising the observed data. By conducting a broad range of experiments, we demonstrate that our proposed approach provides a much closer approximation to the actual data uncertainty than the standard method.

Pei-Yau Weng, Minh Hoang, Lam M. Nguyen et al.

Fine-tuning pre-trained models is a popular approach in machine learning for solving complex tasks with moderate data. However, fine-tuning the entire pre-trained model is ineffective in federated data scenarios where local data distributions are diversely skewed. To address this, we explore integrating federated learning with a more effective prompt-tuning method, optimizing for a small set of input prefixes to reprogram the pre-trained model's behavior. Our approach transforms federated learning into a distributed set modeling task, aggregating diverse sets of prompts to globally fine-tune the pre-trained model. We benchmark various baselines based on direct adaptations of existing federated model aggregation techniques and introduce a new probabilistic prompt aggregation method that substantially outperforms these baselines. Our reported results on a variety of computer vision datasets confirm that the proposed method is most effective to combat extreme data heterogeneity in federated learning.

Anh Duc Nguyen, Tuan Dung Nguyen, Quang Minh Nguyen et al.

This paper studies the Partial Optimal Transport (POT) problem between two unbalanced measures with at most $n$ supports and its applications in various AI tasks such as color transfer or domain adaptation. There is hence the need for fast approximations of POT with increasingly large problem sizes in arising applications. We first theoretically and experimentally investigate the infeasibility of the state-of-the-art Sinkhorn algorithm for POT due to its incompatible rounding procedure, which consequently degrades its qualitative performance in real world applications like point-cloud registration. To this end, we propose a novel rounding algorithm for POT, and then provide a feasible Sinkhorn procedure with a revised computation complexity of $\mathcal{\widetilde O}(n^2/\varepsilon^4)$. Our rounding algorithm also permits the development of two first-order methods to approximate the POT problem. The first algorithm, Adaptive Primal-Dual Accelerated Gradient Descent (APDAGD), finds an $\varepsilon$-approximate solution to the POT problem in $\mathcal{\widetilde O}(n^{2.5}/\varepsilon)$, which is better in $\varepsilon$ than revised Sinkhorn. The second method, Dual Extrapolation, achieves the computation complexity of $\mathcal{\widetilde O}(n^2/\varepsilon)$, thereby being the best in the literature. We further demonstrate the flexibility of POT compared to standard OT as well as the practicality of our algorithms on real applications where two marginal distributions are unbalanced.

Anthony Baez, Wang Zhang, Ziwen Ma et al.

Physics-informed neural networks (PINNs) incorporate physical laws into their training to efficiently solve partial differential equations (PDEs) with minimal data. However, PINNs fail to guarantee adherence to conservation laws, which are also important to consider in modeling physical systems. To address this, we proposed PINN-Proj, a PINN-based model that uses a novel projection method to enforce conservation laws. We found that PINN-Proj substantially outperformed PINN in conserving momentum and lowered prediction error by three to four orders of magnitude from the best benchmark tested. PINN-Proj also performed marginally better in the separate task of state prediction on three PDE datasets.

Trang H. Tran, Quoc Tran-Dinh, Lam M. Nguyen

The Stochastic Gradient Descent method (SGD) and its stochastic variants have become methods of choice for solving finite-sum optimization problems arising from machine learning and data science thanks to their ability to handle large-scale applications and big datasets. In the last decades, researchers have made substantial effort to study the theoretical performance of SGD and its shuffling variants. However, only limited work has investigated its shuffling momentum variants, including shuffling heavy-ball momentum schemes for non-convex problems and Nesterov's momentum for convex settings. In this work, we extend the analysis of the shuffling momentum gradient method developed in [Tran et al (2021)] to both finite-sum convex and strongly convex optimization problems. We provide the first analysis of shuffling momentum-based methods for the strongly convex setting, attaining a convergence rate of $O(1/nT^2)$, where $n$ is the number of samples and $T$ is the number of training epochs. Our analysis is a state-of-the-art, matching the best rates of existing shuffling stochastic gradient algorithms in the literature.

Haotian Xu, Tsui-Wei Weng, Lam M. Nguyen et al.

Concept Bottleneck Models (CBMs) provide explicit interpretations for deep neural networks through concepts and allow intervention with concepts to adjust final predictions. Existing CBMs assume concepts are conditionally independent given labels and isolated from each other, ignoring the hidden relationships among concepts. However, the set of concepts in CBMs often has an intrinsic structure where concepts are generally correlated: changing one concept will inherently impact its related concepts. To mitigate this limitation, we propose GraphCBMs: a new variant of CBM that facilitates concept relationships by constructing latent concept graphs, which can be combined with CBMs to enhance model performance while retaining their interpretability. Our experiment results on real-world image classification tasks demonstrate Graph CBMs offer the following benefits: (1) superior in image classification tasks while providing more concept structure information for interpretability; (2) able to utilize latent concept graphs for more effective interventions; and (3) robust in performance across different training and architecture settings.

Lam M. Nguyen, Dzung T. Phan, Jayant Kalagnanam

Shuffling strategies for stochastic gradient descent (SGD), including incremental gradient, shuffle-once, and random reshuffling, are supported by rigorous convergence analyses for arbitrary within-epoch permutations. In particular, random reshuffling is known to improve optimization constants relative to cyclic and shuffle-once schemes. However, existing theory offers limited guidance on how to design new data-ordering schemes that further improve optimization constants or stability beyond random reshuffling. In this paper, we design a pipeline using a large language model (LLM)-guided program evolution framework to discover an effective shuffling rule for without-replacement SGD. Abstracting from this instance, we identify two fundamental structural components: block reshuffling and paired reversal. We analyze these components separately and show that block reshuffling strictly reduces prefix-gradient variance constants within the unified shuffling framework, yielding provable improvements over random reshuffling under mild conditions. Separately, we show that paired reversal symmetrizes the epoch map and cancels the leading order-dependent second-order term, reducing order sensitivity from quadratic to cubic in the step size. Numerical experiments with the discovered algorithm validate the theory and demonstrate consistent gains over standard shuffling schemes across convex and nonconvex benchmarks.

Duc Toan Nguyen, Trang H. Tran, Lam M. Nguyen

In this paper, we propose Adjusted Shuffling SARAH, a novel algorithm that integrates shuffling techniques with the well-known variance-reduced algorithm SARAH while dynamically adjusting the stochastic gradient weights in each update to enhance exploration. Our method achieves the best-known gradient complexity for shuffling variance reduction methods in a strongly convex setting. This result applies to any shuffling technique, which narrows the gap in the complexity analysis of variance reduction methods between uniform sampling and shuffling data. Furthermore, we introduce Inexact Adjusted Reshuffling SARAH, an inexact variant of Adjusted Shuffling SARAH that eliminates the need for full-batch gradient computations. This algorithm retains the same linear convergence rate as Adjusted Shuffling SARAH while showing an advantage in total complexity when the sample size is very large.

Quang Minh Nguyen, Hoang H. Nguyen, Yi Zhou et al.

We study the Unbalanced Optimal Transport (UOT) between two measures of possibly different masses with at most $n$ components, where the marginal constraints of standard Optimal Transport (OT) are relaxed via Kullback-Leibler divergence with regularization factor $τ$. Although only Sinkhorn-based UOT solvers have been analyzed in the literature with the iteration complexity of ${O}\big(\tfrac{τ\log(n)}{\varepsilon} \log\big(\tfrac{\log(n)}{\varepsilon}\big)\big)$ and per-iteration cost of $O(n^2)$ for achieving the desired error $\varepsilon$, their positively dense output transportation plans strongly hinder the practicality. On the other hand, while being vastly used as heuristics for computing UOT in modern deep learning applications and having shown success in sparse OT problem, gradient methods applied to UOT have not been formally studied. In this paper, we propose a novel algorithm based on Gradient Extrapolation Method (GEM-UOT) to find an $\varepsilon$-approximate solution to the UOT problem in $O\big( κ\log\big(\frac{τn}{\varepsilon}\big) \big)$ iterations with $\widetilde{O}(n^2)$ per-iteration cost, where $κ$ is the condition number depending on only the two input measures. Our proof technique is based on a novel dual formulation of the squared $\ell_2$-norm UOT objective, which fills the lack of sparse UOT literature and also leads to a new characterization of approximation error between UOT and OT. To this end, we further present a novel approach of OT retrieval from UOT, which is based on GEM-UOT with fine tuned $τ$ and a post-process projection step. Extensive experiments on synthetic and real datasets validate our theories and demonstrate the favorable performance of our methods in practice.

Nhan H. Pham, Lam M. Nguyen, Jie Chen et al.

In recent years, a proliferation of methods were developed for cooperative multi-agent reinforcement learning (c-MARL). However, the robustness of c-MARL agents against adversarial attacks has been rarely explored. In this paper, we propose to evaluate the robustness of c-MARL agents via a model-based approach, named c-MBA. Our proposed formulation can craft much stronger adversarial state perturbations of c-MARL agents to lower total team rewards than existing model-free approaches. In addition, we propose the first victim-agent selection strategy and the first data-driven approach to define targeted failure states where each of them allows us to develop even stronger adversarial attack without the expert knowledge to the underlying environment. Our numerical experiments on two representative MARL benchmarks illustrate the advantage of our approach over other baselines: our model-based attack consistently outperforms other baselines in all tested environments.

Trang H. Tran, Katya Scheinberg, Lam M. Nguyen

In this paper, we propose Nesterov Accelerated Shuffling Gradient (NASG), a new algorithm for the convex finite-sum minimization problems. Our method integrates the traditional Nesterov's acceleration momentum with different shuffling sampling schemes. We show that our algorithm has an improved rate of $\mathcal{O}(1/T)$ using unified shuffling schemes, where $T$ is the number of epochs. This rate is better than that of any other shuffling gradient methods in convex regime. Our convergence analysis does not require an assumption on bounded domain or a bounded gradient condition. For randomized shuffling schemes, we improve the convergence bound further. When employing some initial condition, we show that our method converges faster near the small neighborhood of the solution. Numerical simulations demonstrate the efficiency of our algorithm.

Lam M. Nguyen, Trang H. Tran, Marten van Dijk

Deep neural networks (DNNs) have shown great success in many machine learning tasks. Their training is challenging since the loss surface of the network architecture is generally non-convex, or even non-smooth. How and under what assumptions is guaranteed convergence to a \textit{global} minimum possible? We propose a reformulation of the minimization problem allowing for a new recursive algorithmic framework. By using bounded style assumptions, we prove convergence to an $\varepsilon$-(global) minimum using $\mathcal{\tilde{O}}(1/\varepsilon^3)$ gradient computations. Our theoretical foundation motivates further study, implementation, and optimization of the new algorithmic framework and further investigation of its non-standard bounded style assumptions. This new direction broadens our understanding of why and under what circumstances training of a DNN converges to a global minimum.

Connor Lawless, Jayant Kalagnanam, Lam M. Nguyen et al.

Clustering is a popular unsupervised learning tool often used to discover groups within a larger population such as customer segments, or patient subtypes. However, despite its use as a tool for subgroup discovery and description - few state-of-the-art algorithms provide any rationale or description behind the clusters found. We propose a novel approach for interpretable clustering that both clusters data points and constructs polytopes around the discovered clusters to explain them. Our framework allows for additional constraints on the polytopes - including ensuring that the hyperplanes constructing the polytope are axis-parallel or sparse with integer coefficients. We formulate the problem of constructing clusters via polytopes as a Mixed-Integer Non-Linear Program (MINLP). To solve our formulation we propose a two phase approach where we first initialize clusters and polytopes using alternating minimization, and then use coordinate descent to boost clustering performance. We benchmark our approach on a suite of synthetic and real world clustering problems, where our algorithm outperforms state of the art interpretable and non-interpretable clustering algorithms.

Hoang Thanh Lam, Gabriele Picco, Yufang Hou et al.

In many machine learning tasks, models are trained to predict structure data such as graphs. For example, in natural language processing, it is very common to parse texts into dependency trees or abstract meaning representation (AMR) graphs. On the other hand, ensemble methods combine predictions from multiple models to create a new one that is more robust and accurate than individual predictions. In the literature, there are many ensembling techniques proposed for classification or regression problems, however, ensemble graph prediction has not been studied thoroughly. In this work, we formalize this problem as mining the largest graph that is the most supported by a collection of graph predictions. As the problem is NP-Hard, we propose an efficient heuristic algorithm to approximate the optimal solution. To validate our approach, we carried out experiments in AMR parsing problems. The experimental results demonstrate that the proposed approach can combine the strength of state-of-the-art AMR parsers to create new predictions that are more accurate than any individual models in five standard benchmark datasets.

Quoc Tran-Dinh, Nhan H. Pham, Dzung T. Phan et al.

We develop two new algorithms, called, FedDR and asyncFedDR, for solving a fundamental nonconvex composite optimization problem in federated learning. Our algorithms rely on a novel combination between a nonconvex Douglas-Rachford splitting method, randomized block-coordinate strategies, and asynchronous implementation. They can also handle convex regularizers. Unlike recent methods in the literature, e.g., FedSplit and FedPD, our algorithms update only a subset of users at each communication round, and possibly in an asynchronous manner, making them more practical. These new algorithms can handle statistical and system heterogeneity, which are the two main challenges in federated learning, while achieving the best known communication complexity. In fact, our new algorithms match the communication complexity lower bound up to a constant factor under standard assumptions. Our numerical experiments illustrate the advantages of our methods over existing algorithms on synthetic and real datasets.

Marten van Dijk, Nhuong V. Nguyen, Toan N. Nguyen et al.

We introduce a multiple target optimization framework for DP-SGD referred to as pro-active DP. In contrast to traditional DP accountants, which are used to track the expenditure of privacy budgets, the pro-active DP scheme allows one to a-priori select parameters of DP-SGD based on a fixed privacy budget (in terms of $ε$ and $δ$) in such a way to optimize the anticipated utility (test accuracy) the most. To achieve this objective, we first propose significant improvements to the moment account method, presenting a closed-form $(ε,δ)$-DP guarantee that connects all parameters in the DP-SGD setup. We show that DP-SGD is $(ε<0.5,δ=1/N)$-DP if $σ=\sqrt{2(ε+\ln(1/δ))/ε}$ with $T$ at least $\approx 2k^2/ε$ and $(2/e)^2k^2-1/2\geq \ln(N)$, where $T$ is the total number of rounds, and $K=kN$ is the total number of gradient computations where $k$ measures $K$ in number of epochs of size $N$ of the local data set. We prove that our expression is close to tight in that if $T$ is more than a constant factor $\approx 4$ smaller than the lower bound $\approx 2k^2/ε$, then the $(ε,δ)$-DP guarantee is violated. The above DP guarantee can be enhanced in thatDP-SGD is $(ε, δ)$-DP if $σ= \sqrt{2(ε+\ln(1/δ))/ε}$ with $T$ at least $\approx 2k^2/ε$ together with two additional, less intuitive, conditions that allow larger $ε\geq 0.5$. Our DP theory allows us to create a utility graph and DP calculator. These tools link privacy and utility objectives and search for optimal experiment setups, efficiently taking into account both accuracy and privacy objectives, as well as implementation goals. We furnish a comprehensive implementation flow of our proactive DP, with rigorous experiments to showcase the proof-of-concept.

Trang H. Tran, Lam M. Nguyen, Quoc Tran-Dinh

We combine two advanced ideas widely used in optimization for machine learning: shuffling strategy and momentum technique to develop a novel shuffling gradient-based method with momentum, coined Shuffling Momentum Gradient (SMG), for non-convex finite-sum optimization problems. While our method is inspired by momentum techniques, its update is fundamentally different from existing momentum-based methods. We establish state-of-the-art convergence rates of SMG for any shuffling strategy using either constant or diminishing learning rate under standard assumptions (i.e.$L$-smoothness and bounded variance). When the shuffling strategy is fixed, we develop another new algorithm that is similar to existing momentum methods, and prove the same convergence rates for this algorithm under the $L$-smoothness and bounded gradient assumptions. We demonstrate our algorithms via numerical simulations on standard datasets and compare them with existing shuffling methods. Our tests have shown encouraging performance of the new algorithms.

Haoran Zhu, Pavankumar Murali, Dzung T. Phan et al.

Several recent publications report advances in training optimal decision trees (ODT) using mixed-integer programs (MIP), due to algorithmic advances in integer programming and a growing interest in addressing the inherent suboptimality of heuristic approaches such as CART. In this paper, we propose a novel MIP formulation, based on a 1-norm support vector machine model, to train a multivariate ODT for classification problems. We provide cutting plane techniques that tighten the linear relaxation of the MIP formulation, in order to improve run times to reach optimality. Using 36 data-sets from the University of California Irvine Machine Learning Repository, we demonstrate that our formulation outperforms its counterparts in the literature by an average of about 10% in terms of mean out-of-sample testing accuracy across the data-sets. We provide a scalable framework to train multivariate ODT on large data-sets by introducing a novel linear programming (LP) based data selection method to choose a subset of the data for training. Our method is able to routinely handle large data-sets with more than 7,000 sample points and outperform heuristics methods and other MIP based techniques. We present results on data-sets containing up to 245,000 samples. Existing MIP-based methods do not scale well on training data-sets beyond 5,500 samples.

Marten van Dijk, Nhuong V. Nguyen, Toan N. Nguyen et al.

Hogwild! implements asynchronous Stochastic Gradient Descent (SGD) where multiple threads in parallel access a common repository containing training data, perform SGD iterations and update shared state that represents a jointly learned (global) model. We consider big data analysis where training data is distributed among local data sets in a heterogeneous way -- and we wish to move SGD computations to local compute nodes where local data resides. The results of these local SGD computations are aggregated by a central "aggregator" which mimics Hogwild!. We show how local compute nodes can start choosing small mini-batch sizes which increase to larger ones in order to reduce communication cost (round interaction with the aggregator). We improve state-of-the-art literature and show $O(\sqrt{K}$) communication rounds for heterogeneous data for strongly convex problems, where $K$ is the total number of gradient computations across all local compute nodes. For our scheme, we prove a \textit{tight} and novel non-trivial convergence analysis for strongly convex problems for {\em heterogeneous} data which does not use the bounded gradient assumption as seen in many existing publications. The tightness is a consequence of our proofs for lower and upper bounds of the convergence rate, which show a constant factor difference. We show experimental results for plain convex and non-convex problems for biased (i.e., heterogeneous) and unbiased local data sets.

Deyi Liu, Lam M. Nguyen, Quoc Tran-Dinh

In this note we propose a new variant of the hybrid variance-reduced proximal gradient method in [7] to solve a common stochastic composite nonconvex optimization problem under standard assumptions. We simply replace the independent unbiased estimator in our hybrid- SARAH estimator introduced in [7] by the stochastic gradient evaluated at the same sample, leading to the identical momentum-SARAH estimator introduced in [2]. This allows us to save one stochastic gradient per iteration compared to [7], and only requires two samples per iteration. Our algorithm is very simple and achieves optimal stochastic oracle complexity bound in terms of stochastic gradient evaluations (up to a constant factor). Our analysis is essentially inspired by [7], but we do not use two different step-sizes.

Marten van Dijk, Nhuong V. Nguyen, Toan N. Nguyen et al.

The feasibility of federated learning is highly constrained by the server-clients infrastructure in terms of network communication. Most newly launched smartphones and IoT devices are equipped with GPUs or sufficient computing hardware to run powerful AI models. However, in case of the original synchronous federated learning, client devices suffer waiting times and regular communication between clients and server is required. This implies more sensitivity to local model training times and irregular or missed updates, hence, less or limited scalability to large numbers of clients and convergence rates measured in real time will suffer. We propose a new algorithm for asynchronous federated learning which eliminates waiting times and reduces overall network communication - we provide rigorous theoretical analysis for strongly convex objective functions and provide simulation results. By adding Gaussian noise we show how our algorithm can be made differentially private -- new theorems show how the aggregated added Gaussian noise is significantly reduced.

Quoc Tran-Dinh, Deyi Liu, Lam M. Nguyen

We develop a novel and single-loop variance-reduced algorithm to solve a class of stochastic nonconvex-convex minimax problems involving a nonconvex-linear objective function, which has various applications in different fields such as machine learning and robust optimization. This problem class has several computational challenges due to its nonsmoothness, nonconvexity, nonlinearity, and non-separability of the objective functions. Our approach relies on a new combination of recent ideas, including smoothing and hybrid biased variance-reduced techniques. Our algorithm and its variants can achieve $\mathcal{O}(T^{-2/3})$-convergence rate and the best known oracle complexity under standard assumptions, where $T$ is the iteration counter. They have several computational advantages compared to existing methods such as simple to implement and less parameter tuning requirements. They can also work with both single sample or mini-batch on derivative estimators, and with constant or diminishing step-sizes. We demonstrate the benefits of our algorithms over existing methods through two numerical examples, including a nonsmooth and nonconvex-non-strongly concave minimax model.

Thinh T. Doan, Lam M. Nguyen, Nhan H. Pham et al.

Motivated by broad applications in reinforcement learning and machine learning, this paper considers the popular stochastic gradient descent (SGD) when the gradients of the underlying objective function are sampled from Markov processes. This Markov sampling leads to the gradient samples being biased and not independent. The existing results for the convergence of SGD under Markov randomness are often established under the assumptions on the boundedness of either the iterates or the gradient samples. Our main focus is to study the finite-time convergence of SGD for different types of objective functions, without requiring these assumptions. We show that SGD converges nearly at the same rate with Markovian gradient samples as with independent gradient samples. The only difference is a logarithmic factor that accounts for the mixing time of the Markov chain.

Nhan H. Pham, Lam M. Nguyen, Dzung T. Phan et al.

We propose a novel hybrid stochastic policy gradient estimator by combining an unbiased policy gradient estimator, the REINFORCE estimator, with another biased one, an adapted SARAH estimator for policy optimization. The hybrid policy gradient estimator is shown to be biased, but has variance reduced property. Using this estimator, we develop a new Proximal Hybrid Stochastic Policy Gradient Algorithm (ProxHSPGA) to solve a composite policy optimization problem that allows us to handle constraints or regularizers on the policy parameters. We first propose a single-looped algorithm then introduce a more practical restarting variant. We prove that both algorithms can achieve the best-known trajectory complexity $\mathcal{O}\left(\varepsilon^{-3}\right)$ to attain a first-order stationary point for the composite problem which is better than existing REINFORCE/GPOMDP $\mathcal{O}\left(\varepsilon^{-4}\right)$ and SVRPG $\mathcal{O}\left(\varepsilon^{-10/3}\right)$ in the non-composite setting. We evaluate the performance of our algorithm on several well-known examples in reinforcement learning. Numerical results show that our algorithm outperforms two existing methods on these examples. Moreover, the composite settings indeed have some advantages compared to the non-composite ones on certain problems.

Lam M. Nguyen, Quoc Tran-Dinh, Dzung T. Phan et al.

In this paper, we propose a unified convergence analysis for a class of generic shuffling-type gradient methods for solving finite-sum optimization problems. Our analysis works with any sampling without replacement strategy and covers many known variants such as randomized reshuffling, deterministic or randomized single permutation, and cyclic and incremental gradient schemes. We focus on two different settings: strongly convex and nonconvex problems, but also discuss the non-strongly convex case. Our main contribution consists of new non-asymptotic and asymptotic convergence rates for a wide class of shuffling-type gradient methods in both nonconvex and convex settings. We also study uniformly randomized shuffling variants with different learning rates and model assumptions. While our rate in the nonconvex case is new and significantly improved over existing works under standard assumptions, the rate on the strongly convex one matches the existing best-known rates prior to this paper up to a constant factor without imposing a bounded gradient condition. Finally, we empirically illustrate our theoretical results via two numerical examples: nonconvex logistic regression and neural network training examples. As byproducts, our results suggest some appropriate choices for diminishing learning rates in certain shuffling variants.

Quoc Tran-Dinh, Nhan H. Pham, Lam M. Nguyen

We develop two new stochastic Gauss-Newton algorithms for solving a class of non-convex stochastic compositional optimization problems frequently arising in practice. We consider both the expectation and finite-sum settings under standard assumptions, and use both classical stochastic and SARAH estimators for approximating function values and Jacobians. In the expectation case, we establish $\mathcal{O}(\varepsilon^{-2})$ iteration-complexity to achieve a stationary point in expectation and estimate the total number of stochastic oracle calls for both function value and its Jacobian, where $\varepsilon$ is a desired accuracy. In the finite sum case, we also estimate $\mathcal{O}(\varepsilon^{-2})$ iteration-complexity and the total oracle calls with high probability. To our best knowledge, this is the first time such global stochastic oracle complexity is established for stochastic Gauss-Newton methods. Finally, we illustrate our theoretical results via two numerical examples on both synthetic and real datasets.

Kaleel Mahmood, Phuong Ha Nguyen, Lam M. Nguyen et al.

We propose a novel defense against all existing gradient based adversarial attacks on deep neural networks for image classification problems. Our defense is based on a combination of deep neural networks and simple image transformations. While straightforward in implementation, this defense yields a unique security property which we term buffer zones. We argue that our defense based on buffer zones offers significant improvements over state-of-the-art defenses. We are able to achieve this improvement even when the adversary has access to the {\em entire} original training data set and unlimited query access to the defense. We verify our claim through experimentation using Fashion-MNIST and CIFAR-10: We demonstrate $<11\%$ attack success rate -- significantly lower than what other well-known state-of-the-art defenses offer -- at only a price of a $11-18\%$ drop in clean accuracy. By using a new intuitive metric, we explain why this trade-off offers a significant improvement over prior work.

Quoc Tran-Dinh, Nhan H. Pham, Dzung T. Phan et al.

We introduce a new approach to develop stochastic optimization algorithms for a class of stochastic composite and possibly nonconvex optimization problems. The main idea is to combine two stochastic estimators to create a new hybrid one. We first introduce our hybrid estimator and then investigate its fundamental properties to form a foundational theory for algorithmic development. Next, we apply our theory to develop several variants of stochastic gradient methods to solve both expectation and finite-sum composite optimization problems. Our first algorithm can be viewed as a variant of proximal stochastic gradient methods with a single-loop, but can achieve $\mathcal{O}(σ^3\varepsilon^{-1} + σ\varepsilon^{-3})$-oracle complexity bound, matching the best-known ones from state-of-the-art double-loop algorithms in the literature, where $σ> 0$ is the variance and $\varepsilon$ is a desired accuracy. Then, we consider two different variants of our method: adaptive step-size and restarting schemes that have similar theoretical guarantees as in our first algorithm. We also study two mini-batch variants of the proposed methods. In all cases, we achieve the best-known complexity bounds under standard assumptions. We test our methods on several numerical examples with real datasets and compare them with state-of-the-arts. Our numerical experiments show that the new methods are comparable and, in many cases, outperform their competitors.

Quoc Tran-Dinh, Nhan H. Pham, Dzung T. Phan et al.

We introduce a hybrid stochastic estimator to design stochastic gradient algorithms for solving stochastic optimization problems. Such a hybrid estimator is a convex combination of two existing biased and unbiased estimators and leads to some useful property on its variance. We limit our consideration to a hybrid SARAH-SGD for nonconvex expectation problems. However, our idea can be extended to handle a broader class of estimators in both convex and nonconvex settings. We propose a new single-loop stochastic gradient descent algorithm that can achieve $O(\max\{σ^3\varepsilon^{-1},σ\varepsilon^{-3}\})$-complexity bound to obtain an $\varepsilon$-stationary point under smoothness and $σ^2$-bounded variance assumptions. This complexity is better than $O(σ^2\varepsilon^{-4})$ often obtained in state-of-the-art SGDs when $σ< O(\varepsilon^{-3})$. We also consider different extensions of our method, including constant and adaptive step-size with single-loop, double-loop, and mini-batch variants. We compare our algorithms with existing methods on several datasets using two nonconvex models.

Nhan H. Pham, Lam M. Nguyen, Dzung T. Phan et al.

We propose a new stochastic first-order algorithmic framework to solve stochastic composite nonconvex optimization problems that covers both finite-sum and expectation settings. Our algorithms rely on the SARAH estimator introduced in (Nguyen et al, 2017) and consist of two steps: a proximal gradient and an averaging step making them different from existing nonconvex proximal-type algorithms. The algorithms only require an average smoothness assumption of the nonconvex objective term and additional bounded variance assumption if applied to expectation problems. They work with both constant and adaptive step-sizes, while allowing single sample and mini-batches. In all these cases, we prove that our algorithms can achieve the best-known complexity bounds. One key step of our methods is new constant and adaptive step-sizes that help to achieve desired complexity bounds while improving practical performance. Our constant step-size is much larger than existing methods including proximal SVRG schemes in the single sample case. We also specify the algorithm to the non-composite case that covers existing state-of-the-arts in terms of complexity bounds. Our update also allows one to trade-off between step-sizes and mini-batch sizes to improve performance. We test the proposed algorithms on two composite nonconvex problems and neural networks using several well-known datasets.

Lam M. Nguyen, Marten van Dijk, Dzung T. Phan et al.

The total complexity (measured as the total number of gradient computations) of a stochastic first-order optimization algorithm that finds a first-order stationary point of a finite-sum smooth nonconvex objective function $F(w)=\frac{1}{n} \sum_{i=1}^n f_i(w)$ has been proven to be at least $Ω(\sqrt{n}/ε)$ for $n \leq \mathcal{O}(ε^{-2})$ where $ε$ denotes the attained accuracy $\mathbb{E}[ \|\nabla F(\tilde{w})\|^2] \leq ε$ for the outputted approximation $\tilde{w}$ (Fang et al., 2018). In this paper, we provide a convergence analysis for a slightly modified version of the SARAH algorithm (Nguyen et al., 2017a;b) and achieve total complexity that matches the lower-bound worst case complexity in (Fang et al., 2018) up to a constant factor when $n \leq \mathcal{O}(ε^{-2})$ for nonconvex problems. For convex optimization, we propose SARAH++ with sublinear convergence for general convex and linear convergence for strongly convex problems; and we provide a practical version for which numerical experiments on various datasets show an improved performance.

Lam M. Nguyen, Phuong Ha Nguyen, Dzung T. Phan et al.

This paper has some inconsistent results, i.e., we made some failed claims because we did some mistakes for using the test criterion for a series. Precisely, our claims on the convergence rate of $\mathcal{O}(1/t)$ of SGD presented in Theorem 1, Corollary 1, Theorem 2 and Corollary 2 are wrongly derived because they are based on Lemma 5. In Lemma 5, we do not correctly use the test criterion for a series. Hence, the result of Lemma 5 is not valid. We would like to thank the community for pointing out this mistake!

Tsui-Wei Weng, Pin-Yu Chen, Lam M. Nguyen et al.

With deep neural networks providing state-of-the-art machine learning models for numerous machine learning tasks, quantifying the robustness of these models has become an important area of research. However, most of the research literature merely focuses on the \textit{worst-case} setting where the input of the neural network is perturbed with noises that are constrained within an $\ell_p$ ball; and several algorithms have been proposed to compute certified lower bounds of minimum adversarial distortion based on such worst-case analysis. In this paper, we address these limitations and extend the approach to a \textit{probabilistic} setting where the additive noises can follow a given distributional characterization. We propose a novel probabilistic framework PROVEN to PRObabilistically VErify Neural networks with statistical guarantees -- i.e., PROVEN certifies the probability that the classifier's top-1 prediction cannot be altered under any constrained $\ell_p$ norm perturbation to a given input. Importantly, we show that it is possible to derive closed-form probabilistic certificates based on current state-of-the-art neural network robustness verification frameworks. Hence, the probabilistic certificates provided by PROVEN come naturally and with almost no overhead when obtaining the worst-case certified lower bounds from existing methods such as Fast-Lin, CROWN and CNN-Cert. Experiments on small and large MNIST and CIFAR neural network models demonstrate our probabilistic approach can achieve up to around $75\%$ improvement in the robustness certification with at least a $99.99\%$ confidence compared with the worst-case robustness certificate delivered by CROWN.

Lam M. Nguyen, Katya Scheinberg, Martin Takáč

We develop and analyze a variant of the SARAH algorithm, which does not require computation of the exact gradient. Thus this new method can be applied to general expectation minimization problems rather than only finite sum problems. While the original SARAH algorithm, as well as its predecessor, SVRG, require an exact gradient computation on each outer iteration, the inexact variant of SARAH (iSARAH), which we develop here, requires only stochastic gradient computed on a mini-batch of sufficient size. The proposed method combines variance reduction via sample size selection and iterative stochastic gradient updates. We analyze the convergence rate of the algorithms for strongly convex and non-strongly convex cases, under smooth assumption with appropriate mini-batch size selected for each case. We show that with an additional, reasonable, assumption iSARAH achieves the best known complexity among stochastic methods in the case of non-strongly convex stochastic functions.

Lam M. Nguyen, Phuong Ha Nguyen, Peter Richtárik et al.

The classical convergence analysis of SGD is carried out under the assumption that the norm of the stochastic gradient is uniformly bounded. While this might hold for some loss functions, it is violated for cases where the objective function is strongly convex. In Bottou et al. (2018), a new analysis of convergence of SGD is performed under the assumption that stochastic gradients are bounded with respect to the true gradient norm. We show that for stochastic problems arising in machine learning such bound always holds; and we also propose an alternative convergence analysis of SGD with diminishing learning rate regime. We then move on to the asynchronous parallel setting, and prove convergence of Hogwild! algorithm in the same regime in the case of diminished learning rate. It is well-known that SGD converges if a sequence of learning rates $\{η_t\}$ satisfies $\sum_{t=0}^\infty η_t \rightarrow \infty$ and $\sum_{t=0}^\infty η^2_t < \infty$. We show the convergence of SGD for strongly convex objective function without using bounded gradient assumption when $\{η_t\}$ is a diminishing sequence and $\sum_{t=0}^\infty η_t \rightarrow \infty$. In other words, we extend the current state-of-the-art class of learning rates satisfying the convergence of SGD.