In this paper, we aim to optimize a contrastive loss with individualized temperatures in a principled manner. The common practice of using a global temperature parameter $\tau$ ignores the fact that “not all semantics are created equal", meaning that different anchor data may have different numbers of samples with similar semantics, especially when data exhibits long-tails. First, we propose a new robust contrastive loss inspired by distributionally robust optimization (DRO), providing us an intuition about the effect of $\tau$ and a mechanism for automatic temperature individualization. Then, we propose an efficient stochastic algorithm for optimizing the robust contrastive loss with a provable convergence guarantee without using large mini-batch sizes. Theoretical and experimental results show that our algorithm automatically learns a suitable $\tau$ for each sample. Specifically, samples with frequent semantics use large temperatures to keep local semantic structures, while samples with rare semantics use small temperatures to induce more separable features. Our method not only outperforms prior strong baselines (e.g., SimCLR, CLIP) on unimodal and bimodal tasks with larger improvements on imbalanced data but also is less sensitive to hyper-parameters. To our best knowledge, this is the first methodical approach to optimizing a contrastive loss with individualized temperatures. Our proposed algorithms are implemented in the LibAUC library at https://libauc.org.

This paper introduces the award-winning deep learning (DL) library called LibAUC for implementing state-of-the-art algorithms towards optimizing a family of risk functions named X-risks. X-risks refer to a family of compositional functions in which the loss function of each data point is defined in a way that contrasts the data point with a large number of others. They have broad applications in AI for solving classical and emerging problems, including but not limited to classification for imbalanced data (CID), learning to rank (LTR), and contrastive learning of representations (CLR). The motivation of developing LibAUC is to address the convergence issues of existing libraries for solving these problems. In particular, existing libraries may not converge or require very large mini-batch sizes in order to attain good performance for these problems, due to the usage of the standard mini-batch technique in the empirical risk minimization (ERM) framework. Our library is for deep X-risk optimization (DXO) that has achieved great success in solving a variety of tasks for CID, LTR and CLR. The contributions of this paper include: (1) It introduces a new mini-batch based pipeline for implementing DXO algorithms, which differs from existing DL pipeline in the design of controlled data samplers and dynamic mini-batch losses; (2) It provides extensive benchmarking experiments for ablation studies and comparison with existing libraries. The LibAUC library features scalable performance for millions of items to be contrasted, faster and better convergence than existing libraries for optimizing X-risks, seamless PyTorch deployment and versatile APIs for various loss optimization. Our library is available to the open source community at https://github.com/Optimization-AI/LibAUC, to facilitate further academic research and industrial applications.

This paper focuses on stochastic methods for solving smooth non-convex strongly-concave min-max problems, which have received increasing attention due to their potential applications in deep learning (e.g., deep AUC maximization, distributionally robust optimization). However, most of the existing algorithms are slow in practice, and their analysis revolves around the convergence to a nearly stationary point. We consider leveraging the Polyak-Lojasiewicz (PL) condition to design faster stochastic algorithms with stronger convergence guarantee. Although PL condition has been utilized for designing many stochastic minimization algorithms, their applications for non-convex min-max optimization remain rare. In this paper, we propose and analyze a generic framework of proximal stage-based method with many well-known stochastic updates embeddable. Fast convergence is established in terms of both the primal objective gap and the duality gap. Compared with existing studies, (i) our analysis is based on a novel Lyapunov function consisting of the primal objective gap and the duality gap of a regularized function, and (ii) the results are more comprehensive with improved rates that have better dependence on the condition number under different assumptions. We also conduct deep and non-deep learning experiments to verify the effectiveness of our methods.

In recent years, model-agnostic meta-learning (MAML) has become a popular research area. However, the stochastic optimization of MAML is still underdeveloped. Existing MAML algorithms rely on the “episode” idea by sampling a few tasks and data points to update the meta-model at each iteration. Nonetheless, these algorithms either fail to guarantee convergence with a constant mini-batch size or require processing a large number of tasks at every iteration, which is unsuitable for continual learning or cross-device federated learning where only a small number of tasks are available per iteration or per round. To address these issues, this paper proposes memory-based stochastic algorithms for MAML that converge with vanishing error. The proposed algorithms require sampling a constant number of tasks and data samples per iteration, making them suitable for the continual learning scenario. Moreover, we introduce a communication-efficient memory-based MAML algorithm for personalized federated learning in cross-device (with client sampling) and cross-silo (without client sampling) settings. Our theoretical analysis improves the optimization theory for MAML, and our empirical results corroborate our theoretical findings.

In this paper, we study contrastive learning from an optimization perspective, aiming to analyze and address a fundamental issue of existing contrastive learning methods that either rely on a large batch size or a large dictionary of feature vectors. We consider a global objective for contrastive learning, which contrasts each positive pair with all negative pairs for an anchor point. From the optimization perspective, we explain why existing methods such as SimCLR require a large batch size in order to achieve a satisfactory result. In order to remove such requirement, we propose a memory-efficient Stochastic Optimization algorithm for solving the Global objective of Contrastive Learning of Representations, named SogCLR. We show that its optimization error is negligible under a reasonable condition after a sufficient number of iterations or is diminishing for a slightly different global contrastive objective. Empirically, we demonstrate that SogCLR with small batch size (e.g., 256) can achieve similar performance as SimCLR with large batch size (e.g., 8192) on self-supervised learning task on ImageNet-1K. We also attempt to show that the proposed optimization technique is generic and can be applied to solving other contrastive losses, e.g., two-way contrastive losses for bimodal contrastive learning. The proposed method is implemented in our open-sourced library LibAUC (www.libauc.org).

MOTIVATION: Properties of molecules are indicative of their functions and thus are useful in many applications. With the advances of deep-learning methods, computational approaches for predicting molecular properties are gaining increasing momentum. However, there lacks customized and advanced methods and comprehensive tools for this task currently. RESULTS: Here, we develop a suite of comprehensive machine-learning methods and tools spanning different computational models, molecular representations and loss functions for molecular property prediction and drug discovery. Specifically, we represent molecules as both graphs and sequences. Built on these representations, we develop novel deep models for learning from molecular graphs and sequences. In order to learn effectively from highly imbalanced datasets, we develop advanced loss functions that optimize areas under precision-recall curves (PRCs) and receiver operating characteristic (ROC) curves. Altogether, our work not only serves as a comprehensive tool, but also contributes toward developing novel and advanced graph and sequence-learning methodologies. Results on both online and offline antibiotics discovery and molecular property prediction tasks show that our methods achieve consistent improvements over prior methods. In particular, our methods achieve #1 ranking in terms of both ROC-AUC (area under curve) and PRC-AUC on the AI Cures open challenge for drug discovery related to COVID-19. AVAILABILITY AND IMPLEMENTATION: Our source code is released as part of the MoleculeX library (https://github.com/divelab/MoleculeX) under AdvProp. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

Deep AUC Maximization (DAM) is a new paradigm for learning a deep neural network by maximizing the AUC score of the model on a dataset. Most previous works of AUC maximization focus on the perspective of optimization by designing efficient stochastic algorithms, and studies on generalization performance of large-scale DAM on difficult tasks are missing. In this work, we aim to make DAM more practical for interesting real-world applications (e.g., medical image classification). First, we propose a new margin-based min-max surrogate loss function for the AUC score (named as the AUC min-max-margin loss or simply AUC margin loss for short). It is more robust than the commonly used AUC square loss, while enjoying the same advantage in terms of large-scale stochastic optimization. Second, we conduct extensive empirical studies of our DAM method on four difficult medical image classification tasks, namely (i) classification of chest x-ray images for identifying many threatening diseases, (ii) classification of images of skin lesions for identifying melanoma, (iii) classification of mammogram for breast cancer screening, and (iv) classification of microscopic images for identifying tumor tissue. Our studies demonstrate that the proposed DAM method improves the performance of optimizing cross-entropy loss by a large margin, and also achieves better performance than optimizing the existing AUC square loss on these medical image classification tasks. Specifically, our DAM method has achieved the 1st place on Stanford CheXpert competition on Aug. 31, 2020. To the best of our knowledge, this is the first work that makes DAM succeed on large-scale medical image datasets. We also conduct extensive ablation studies to demonstrate the advantages of the new AUC margin loss over the AUC square loss on benchmark datasets. The proposed method is implemented in our open-sourced library LibAUC (www.libauc.org) whose github address is https://github.com/Optimization-AI/LibAUC.

Deep AUC (area under the ROC curve) Maximization (DAM) has attracted much attention recently due to its great potential for imbalanced data classification. However, the research on Federated Deep AUC Maximization (FDAM) is still limited. Compared with standard federated learning (FL) approaches that focus on decomposable minimization objectives, FDAM is more complicated due to its minimization objective is non-decomposable over individual examples. In this paper, we propose improved FDAM algorithms for heterogeneous data by solving the popular non-convex strongly-concave min-max formulation of DAM in a distributed fashion, which can also be applied to a class of non-convex strongly-concave min-max problems. A striking result of this paper is that the communication complexity of the proposed algorithm is a constant independent of the number of machines and also independent of the accuracy level, which improves an existing result by orders of magnitude. The experiments have demonstrated the effectiveness of our FDAM algorithm on benchmark datasets, and on medical chest X-ray images from different organizations. Our experiment shows that the performance of FDAM using data from multiple hospitals can improve the AUC score on testing data from a single hospital for detecting life-threatening diseases based on chest radiographs.

Cycling, as a green transportation mode, provides an environmentally friendly transportation choice for short-distance traveling. However, cyclists are also getting involved in fatal accidents more frequently in recent years. Thus, understanding and modeling their road behaviors is crucial in helping improving road safety laws and infrastructures. Traditionally, people understand road user behavior using either purely spatial trajectory data, or videos from fixed surveillance camera through tracking or predicting their paths. However, these data only cover limited areas and do not provide information from the cyclist's field of view. In this paper, we take advantage of geo-referenced egocentric video data collected from the handlebar cameras of cyclists to learn how to predict their behaviors. This approach is technically more challenging, because both the observer and objects in the scene might be moving, and there are strong temporal dependencies in both the behaviors of cyclists and the video scenes. We propose Cycling-Net, a novel deep learning model that tracks different types of objects in consecutive scenes and learns the relationship between the movement of these objects and the behavior of the cyclist. Experiment results on a naturalistic trip dataset show the Cycling-Net is effective in behavior prediction and outperforms a baseline model.

In this paper, we study distributed algorithms for large-scale AUC maximization with a deep neural network as a predictive model. Although distributed learning techniques have been investigated extensively in deep learning, they are not directly applicable to stochastic AUC maximization with deep neural networks due to its striking differences from standard loss minimization problems (e.g., cross-entropy). Towards addressing this challenge, we propose and analyze a communication-efficient distributed optimization algorithm based on a \emph{non-convex concave} reformulation of the AUC maximization, in which the communication of both the primal variable and the dual variable between each worker and the parameter server only occurs after multiple steps of gradient-based updates in each worker. Compared with the naive parallel version of an existing algorithm that computes stochastic gradients at individual machines and averages them for updating the model parameter, our algorithm requires a much less number of communication rounds and still achieves linear speedup in theory. To the best of our knowledge, this is the \textbf{first} work that solves the \emph{non-convex concave min-max} problem for AUC maximization with deep neural networks in a communication-efficient distributed manner while still maintaining the linear speedup property in theory. Our experiments on several benchmark datasets show the effectiveness of our algorithm and also confirm our theory.

Extrapolation is a well-known technique for solving convex optimization and variational inequalities and recently attracts some attention for non-convex optimization. Several recent works have empirically shown its success in some machine learning tasks. However, it has not been analyzed for non-convex minimization and there still remains a gap between the theory and the practice. In this paper, we analyze gradient descent and stochastic gradient descent with extrapolation for finding an approximate first-order stationary point in smooth non-convex optimization problems. Our convergence upper bounds show that the algorithms with extrapolation can be accelerated than without extrapolation.

Stagewise training strategy is widely used for learning neural networks, which runs a stochastic algorithm (e.g., SGD) starting with a relatively large step size (aka learning rate) and geometrically decreasing the step size after a number of iterations. It has been observed that the stagewise SGD has much faster convergence than the vanilla SGD with a polynomially decaying step size in terms of both training error and testing error. {\it But how to explain this phenomenon has been largely ignored by existing studies.} This paper provides some theoretical evidence for explaining this faster convergence. In particular, we consider a stagewise training strategy for minimizing empirical risk that satisfies the Polyak-\L ojasiewicz (PL) condition, which has been observed/proved for neural networks and also holds for a broad family of convex functions. For convex loss functions and two classes of ``nice-behaviored" non-convex objectives that are close to a convex function, we establish faster convergence of stagewise training than the vanilla SGD under the PL condition on both training error and testing error. Experiments on stagewise learning of deep residual networks exhibits that it satisfies one type of non-convexity assumption and therefore can be explained by our theory.

Predicting traffic accidents is a crucial problem to improving transportation and public safety as well as safe routing. The problem is also challenging due to the rareness of accidents in space and time and spatial heterogeneity of the environment (e.g., urban vs. rural). Most previous research on traffic accident prediction conducted by domain researchers simply applied classical prediction models on limited data without addressing the above challenges properly, thus leading to unsatisfactory performance. A small number of recent works have attempted to use deep learning for traffic accident prediction. However, they either ignore time information or use only data from a small and homogeneous study area (a city), without handling spatial heterogeneity and temporal auto-correlation properly at the same time. In this paper we perform a comprehensive study on the traffic accident prediction problem using the Convolutional Long Short-Term Memory (ConvLSTM) neural network model. A number of detailed features such as weather, environment, road condition, and traffic volume are extracted from big datasets over the state of Iowa across 8 years. To address the spatial heterogeneity challenge in the data, we propose a Hetero-ConvLSTM framework, where a few novel ideas are implemented on top of the basic ConvLSTM model, such as incorporating spatial graph features and spatial model ensemble. Extensive experiments on the 8-year data over the entire state of Iowa show that the proposed framework makes reasonably accurate predictions and significantly improves the prediction accuracy over baseline approaches.