Machine Learning (cs.LG)

Abstract: We explore AI-powered upscaling as a design assistance tool in the context of creating 2D game levels. Deep neural networks are used to upscale artificially downscaled patches of levels from the puzzle platformer game Lode Runner. The trained networks are incorporated into a web-based editor, where the user can create and edit levels at three different levels of resolution: 4x4, 8x8, and 16x16. An edit at any resolution instantly transfers to the other resolutions. As upscaling requires inventing features that might not be present at lower resolutions, we train neural networks to reproduce these features. We introduce a neural network architecture that is capable of not only learning upscaling but also giving higher priority to less frequent tiles. To investigate the potential of this tool and guide further development, we conduct a qualitative study with 3 designers to understand how they use it. Designers enjoyed co-designing with the tool, liked its underlying concept, and provided feedback for further improvement.

Abstract: An increasingly important building block of large scale machine learning systems is based on returning slates; an ordered lists of items given a query. Applications of this technology include: search, information retrieval and recommender systems. When the action space is large, decision systems are restricted to a particular structure to complete online queries quickly. This paper addresses the optimization of these large scale decision systems given an arbitrary reward function. We cast this learning problem in a policy optimization framework and propose a new class of policies, born from a novel relaxation of decision functions. This results in a simple, yet efficient learning algorithm that scales to massive action spaces. We compare our method to the commonly adopted Plackett-Luce policy class and demonstrate the effectiveness of our approach on problems with action space sizes in the order of millions.

Abstract: Unsupervised representation learning approaches aim to learn discriminative feature representations from unlabeled data, without the requirement of annotating every sample. Enabling unsupervised representation learning is extremely crucial for time series data, due to its unique annotation bottleneck caused by its complex characteristics and lack of visual cues compared with other data modalities. In recent years, unsupervised representation learning techniques have advanced rapidly in various domains. However, there is a lack of systematic analysis of unsupervised representation learning approaches for time series. To fill the gap, we conduct a comprehensive literature review of existing rapidly evolving unsupervised representation learning approaches for time series. Moreover, we also develop a unified and standardized library, named ULTS (i.e., Unsupervised Learning for Time Series), to facilitate fast implementations and unified evaluations on various models. With ULTS, we empirically evaluate state-of-the-art approaches, especially the rapidly evolving contrastive learning methods, on 9 diverse real-world datasets. We further discuss practical considerations as well as open research challenges on unsupervised representation learning for time series to facilitate future research in this field.

Abstract: Unsupervised multiplex graph learning (UMGL) has been shown to achieve significant effectiveness for different downstream tasks by exploring both complementary information and consistent information among multiple graphs. However, previous methods usually overlook the issues in practical applications, i.e., the out-of-sample issue and the noise issue. To address the above issues, in this paper, we propose an effective and efficient UMGL method to explore both complementary and consistent information. To do this, our method employs multiple MLP encoders rather than graph convolutional network (GCN) to conduct representation learning with two constraints, i.e., preserving the local graph structure among nodes to handle the out-of-sample issue, and maximizing the correlation of multiple node representations to handle the noise issue. Comprehensive experiments demonstrate that our proposed method achieves superior effectiveness and efficiency over the comparison methods and effectively tackles those two issues. Code is available at https://github.com/LarryUESTC/CoCoMG.

Abstract: The presence of label noise in the training data has a profound impact on the generalization of deep neural networks (DNNs). In this study, we introduce and theoretically demonstrate a simple feature noise method, which directly adds noise to the features of training data, can enhance the generalization of DNNs under label noise. Specifically, we conduct theoretical analyses to reveal that label noise leads to weakened DNN generalization by loosening the PAC-Bayes generalization bound, and feature noise results in better DNN generalization by imposing an upper bound on the mutual information between the model weights and the features, which constrains the PAC-Bayes generalization bound. Furthermore, to ensure effective generalization of DNNs in the presence of label noise, we conduct application analyses to identify the optimal types and levels of feature noise to add for obtaining desirable label noise generalization. Finally, extensive experimental results on several popular datasets demonstrate the feature noise method can significantly enhance the label noise generalization of the state-of-the-art label noise method.

Abstract: With the advancement of DNNs into safety-critical applications, testing approaches for such models have gained more attention. A current direction is the search for and identification of systematic weaknesses that put safety assumptions based on average performance values at risk. Such weaknesses can take on the form of (semantically coherent) subsets or areas in the input space where a DNN performs systematically worse than its expected average. However, it is non-trivial to attribute the reason for such observed low performances to the specific semantic features that describe the subset. For instance, inhomogeneities within the data w.r.t. other (non-considered) attributes might distort results. However, taking into account all (available) attributes and their interaction is often computationally highly expensive. Inspired by counterfactual explanations, we propose an effective and computationally cheap algorithm to validate the semantic attribution of existing subsets, i.e., to check whether the identified attribute is likely to have caused the degraded performance. We demonstrate this approach on an example from the autonomous driving domain using highly annotated simulated data, where we show for a semantic segmentation model that (i) performance differences among the different pedestrian assets exist, but (ii) only in some cases is the asset type itself the reason for this reduction in the performance.

Abstract: Maintaining a balance between the supply and demand of products by optimizing replenishment decisions is one of the most important challenges in the supply chain industry. This paper presents a novel reinforcement learning framework called MARLIM, to address the inventory management problem for a single-echelon multi-products supply chain with stochastic demands and lead-times. Within this context, controllers are developed through single or multiple agents in a cooperative setting. Numerical experiments on real data demonstrate the benefits of reinforcement learning methods over traditional baselines.

Abstract: Graph and hypergraph representation learning has attracted increasing attention from various research fields. Despite the decent performance and fruitful applications of Graph Neural Networks (GNNs), Hypergraph Neural Networks (HGNNs), and their well-designed variants, on some commonly used benchmark graphs and hypergraphs, they are outperformed by even a simple Multi-Layer Perceptron. This observation motivates a reexamination of the design paradigm of the current GNNs and HGNNs and poses challenges of extracting graph features effectively. In this work, a universal feature encoder for both graph and hypergraph representation learning is designed, called UniG-Encoder. The architecture starts with a forward transformation of the topological relationships of connected nodes into edge or hyperedge features via a normalized projection matrix. The resulting edge/hyperedge features, together with the original node features, are fed into a neural network. The encoded node embeddings are then derived from the reversed transformation, described by the transpose of the projection matrix, of the network's output, which can be further used for tasks such as node classification. The proposed architecture, in contrast to the traditional spectral-based and/or message passing approaches, simultaneously and comprehensively exploits the node features and graph/hypergraph topologies in an efficient and unified manner, covering both heterophilic and homophilic graphs. The designed projection matrix, encoding the graph features, is intuitive and interpretable. Extensive experiments are conducted and demonstrate the superior performance of the proposed framework on twelve representative hypergraph datasets and six real-world graph datasets, compared to the state-of-the-art methods. Our implementation is available online at https://github.com/MinhZou/UniG-Encoder.

Abstract: (Economic) nonlinear model predictive control ((e)NMPC) requires dynamic system models that are sufficiently accurate in all relevant state-space regions. These models must also be computationally cheap enough to ensure real-time tractability. Data-driven surrogate models for mechanistic models can be used to reduce the computational burden of (e)NMPC; however, such models are typically trained by system identification for maximum average prediction accuracy on simulation samples and perform suboptimally as part of actual (e)NMPC. We present a method for end-to-end reinforcement learning of dynamic surrogate models for optimal performance in (e)NMPC applications, resulting in predictive controllers that strike a favorable balance between control performance and computational demand. We validate our method on two applications derived from an established nonlinear continuous stirred-tank reactor model. We compare the controller performance to that of MPCs utilizing models trained by the prevailing maximum prediction accuracy paradigm, and model-free neural network controllers trained using reinforcement learning. We show that our method matches the performance of the model-free neural network controllers while consistently outperforming models derived from system identification. Additionally, we show that the MPC policies can react to changes in the control setting without retraining.

Abstract: Graph Machine Learning (GML) has numerous applications, such as node/graph classification and link prediction, in real-world domains. Providing human-understandable explanations for GML models is a challenging yet fundamental task to foster their adoption, but validating explanations for link prediction models has received little attention. In this paper, we provide quantitative metrics to assess the quality of link prediction explanations, with or without ground-truth. State-of-the-art explainability methods for Graph Neural Networks are evaluated using these metrics. We discuss how underlying assumptions and technical details specific to the link prediction task, such as the choice of distance between node embeddings, can influence the quality of the explanations.

Abstract: Predictive variability due to data ambiguities has typically been addressed via construction of dedicated models with built-in probabilistic capabilities that are trained to predict uncertainty estimates as variables of interest. These approaches require distinct architectural components and training mechanisms, may include restrictive assumptions and exhibit overconfidence, i.e., high confidence in imprecise predictions. In this work, we propose a post-hoc sampling strategy for estimating predictive uncertainty accounting for data ambiguity. The method can generate different plausible outputs for a given input and does not assume parametric forms of predictive distributions. It is architecture agnostic and can be applied to any feed-forward deterministic network without changes to the architecture or training procedure. Experiments on regression tasks on imaging and non-imaging input data show the method's ability to generate diverse and multi-modal predictive distributions, and a desirable correlation of the estimated uncertainty with the prediction error.

Abstract: Label Distribution Learning (LDL) is a novel machine learning paradigm that assigns label distribution to each instance. Many LDL methods proposed to leverage label correlation in the learning process to solve the exponential-sized output space; among these, many exploited the low-rank structure of label distribution to capture label correlation. However, recent studies disclosed that label distribution matrices are typically full-rank, posing challenges to those works exploiting low-rank label correlation. Note that multi-label is generally low-rank; low-rank label correlation is widely adopted in multi-label learning (MLL) literature. Inspired by that, we introduce an auxiliary MLL process in LDL and capture low-rank label correlation on that MLL rather than LDL. In such a way, low-rank label correlation is appropriately exploited in our LDL methods. We conduct comprehensive experiments and demonstrate that our methods are superior to existing LDL methods. Besides, the ablation studies justify the advantages of exploiting low-rank label correlation in the auxiliary MLL.

Abstract: Multitask learning is a powerful framework that enables one to simultaneously learn multiple related tasks by sharing information between them. Quantifying uncertainty in the estimated tasks is of pivotal importance for many downstream applications, such as online or active learning. In this work, we provide novel multitask confidence intervals in the challenging agnostic setting, i.e., when neither the similarity between tasks nor the tasks' features are available to the learner. The obtained intervals do not require i.i.d. data and can be directly applied to bound the regret in online learning. Through a refined analysis of the multitask information gain, we obtain new regret guarantees that, depending on a task similarity parameter, can significantly improve over treating tasks independently. We further propose a novel online learning algorithm that achieves such improved regret without knowing this parameter in advance, i.e., automatically adapting to task similarity. As a second key application of our results, we introduce a novel multitask active learning setup where several tasks must be simultaneously optimized, but only one of them can be queried for feedback by the learner at each round. For this problem, we design a no-regret algorithm that uses our confidence intervals to decide which task should be queried. Finally, we empirically validate our bounds and algorithms on synthetic and real-world (drug discovery) data.

Abstract: How to enable learnability for new classes while keeping the capability well on old classes has been a crucial challenge for class incremental learning. Beyond the normal case, long-tail class incremental learning and few-shot class incremental learning are also proposed to consider the data imbalance and data scarcity, respectively, which are common in real-world implementations and further exacerbate the well-known problem of catastrophic forgetting. Existing methods are specifically proposed for one of the three tasks. In this paper, we offer a unified solution to the misalignment dilemma in the three tasks. Concretely, we propose neural collapse terminus that is a fixed structure with the maximal equiangular inter-class separation for the whole label space. It serves as a consistent target throughout the incremental training to avoid dividing the feature space incrementally. For CIL and LTCIL, we further propose a prototype evolving scheme to drive the backbone features into our neural collapse terminus smoothly. Our method also works for FSCIL with only minor adaptations. Theoretical analysis indicates that our method holds the neural collapse optimality in an incremental fashion regardless of data imbalance or data scarcity. We also design a generalized case where we do not know the total number of classes and whether the data distribution is normal, long-tail, or few-shot for each coming session, to test the generalizability of our method. Extensive experiments with multiple datasets are conducted to demonstrate the effectiveness of our unified solution to all the three tasks and the generalized case.

Abstract: Efficient exploration in complex environments remains a major challenge for reinforcement learning (RL). Compared to previous Thompson sampling-inspired mechanisms that enable temporally extended exploration, i.e., deep exploration, we focus on deep exploration in distributional RL. We develop here a general purpose approach, Bag of Policies (BoP), that can be built on top of any return distribution estimator by maintaining a population of its copies. BoP consists of an ensemble of multiple heads that are updated independently. During training, each episode is controlled by only one of the heads and the collected state-action pairs are used to update all heads off-policy, leading to distinct learning signals for each head which diversify learning and behaviour. To test whether optimistic ensemble method can improve on distributional RL as did on scalar RL, by e.g. Bootstrapped DQN, we implement the BoP approach with a population of distributional actor-critics using Bayesian Distributional Policy Gradients (BDPG). The population thus approximates a posterior distribution of return distributions along with a posterior distribution of policies. Another benefit of building upon BDPG is that it allows to analyze global posterior uncertainty along with local curiosity bonus simultaneously for exploration. As BDPG is already an optimistic method, this pairing helps to investigate if optimism is accumulatable in distributional RL. Overall BoP results in greater robustness and speed during learning as demonstrated by our experimental results on ALE Atari games.

Abstract: This study investigated the potential of end-to-end deep learning tools as a more effective substitute for FEM in predicting stress-strain fields within 2D cross sections of arterial wall. We first proposed a U-Net based fully convolutional neural network (CNN) to predict the von Mises stress and strain distribution based on the spatial arrangement of calcification within arterial wall cross-sections. Further, we developed a conditional generative adversarial network (cGAN) to enhance, particularly from the perceptual perspective, the prediction accuracy of stress and strain field maps for arterial walls with various calcification quantities and spatial configurations. On top of U-Net and cGAN, we also proposed their ensemble approaches, respectively, to further improve the prediction accuracy of field maps. Our dataset, consisting of input and output images, was generated by implementing boundary conditions and extracting stress-strain field maps. The trained U-Net models can accurately predict von Mises stress and strain fields, with structural similarity index scores (SSIM) of 0.854 and 0.830 and mean squared errors of 0.017 and 0.018 for stress and strain, respectively, on a reserved test set. Meanwhile, the cGAN models in a combination of ensemble and transfer learning techniques demonstrate high accuracy in predicting von Mises stress and strain fields, as evidenced by SSIM scores of 0.890 for stress and 0.803 for strain. Additionally, mean squared errors of 0.008 for stress and 0.017 for strain further support the model's performance on a designated test set. Overall, this study developed a surrogate model for finite element analysis, which can accurately and efficiently predict stress-strain fields of arterial walls regardless of complex geometries and boundary conditions.

Abstract: Going beyond stochastic gradient descent (SGD), what new phenomena emerge in wide neural networks trained by adaptive optimizers like Adam? Here we show: The same dichotomy between feature learning and kernel behaviors (as in SGD) holds for general optimizers as well, including Adam -- albeit with a nonlinear notion of "kernel." We derive the corresponding "neural tangent" and "maximal update" limits for any architecture. Two foundational advances underlie the above results: 1) A new Tensor Program language, NEXORT, that can express how adaptive optimizers process gradients into updates. 2) The introduction of bra-ket notation to drastically simplify expressions and calculations in Tensor Programs. This work summarizes and generalizes all previous results in the Tensor Programs series of papers.

Abstract: Adversarial training (AT) is widely considered the state-of-the-art technique for improving the robustness of deep neural networks (DNNs) against adversarial examples (AE). Nevertheless, recent studies have revealed that adversarially trained models are prone to unfairness problems, restricting their applicability. In this paper, we empirically observe that this limitation may be attributed to serious adversarial confidence overfitting, i.e., certain adversarial examples with overconfidence. To alleviate this problem, we propose HAM, a straightforward yet effective framework via adaptive Hard Adversarial example Mining.HAM concentrates on mining hard adversarial examples while discarding the easy ones in an adaptive fashion. Specifically, HAM identifies hard AEs in terms of their step sizes needed to cross the decision boundary when calculating loss value. Besides, an early-dropping mechanism is incorporated to discard the easy examples at the initial stages of AE generation, resulting in efficient AT. Extensive experimental results on CIFAR-10, SVHN, and Imagenette demonstrate that HAM achieves significant improvement in robust fairness while reducing computational cost compared to several state-of-the-art adversarial training methods. The code will be made publicly available.

Abstract: Machine learning models are known to be vulnerable to adversarial evasion attacks as illustrated by image classification models. Thoroughly understanding such attacks is critical in order to ensure the safety and robustness of critical AI tasks. However, most evasion attacks are difficult to deploy against a majority of AI systems because they have focused on image domain with only few constraints. An image is composed of homogeneous, numerical, continuous, and independent features, unlike many other input types to AI systems used in practice. Furthermore, some input types include additional semantic and functional constraints that must be observed to generate realistic adversarial inputs. In this work, we propose a new framework to enable the generation of adversarial inputs irrespective of the input type and task domain. Given an input and a set of pre-defined input transformations, our framework discovers a sequence of transformations that result in a semantically correct and functional adversarial input. We demonstrate the generality of our approach on several diverse machine learning tasks with various input representations. We also show the importance of generating adversarial examples as they enable the deployment of mitigation techniques.

Abstract: Identification of nonlinear dynamical systems has been popularized by sparse identification of the nonlinear dynamics (SINDy) via the sequentially thresholded least squares (STLS) algorithm. Many extensions SINDy have emerged in the literature to deal with experimental data which are finite in length and noisy. Recently, the computationally intensive method of ensembling bootstrapped SINDy models (E-SINDy) was proposed for model identification, handling finite, highly noisy data. While the extensions of SINDy are numerous, their sparsity-promoting estimators occasionally provide sparse approximations of the dynamics as opposed to exact recovery. Furthermore, these estimators suffer under multicollinearity, e.g. the irrepresentable condition for the Lasso. In this paper, we demonstrate that the Trimmed Lasso for robust identification of models (TRIM) can provide exact recovery under more severe noise, finite data, and multicollinearity as opposed to E-SINDy. Additionally, the computational cost of TRIM is asymptotically equal to STLS since the sparsity parameter of the TRIM can be solved efficiently by convex solvers. We compare these methodologies on challenging nonlinear systems, specifically the Lorenz 63 system, the Bouc Wen oscillator from the nonlinear dynamics benchmark of No\"el and Schoukens, 2016, and a time delay system describing tool cutting dynamics. This study emphasizes the comparisons between STLS, reweighted $\ell_1$ minimization, and Trimmed Lasso in identification with respect to problems faced by practitioners: the problem of finite and noisy data, the performance of the sparse regression of when the library grows in dimension (multicollinearity), and automatic methods for choice of regularization parameters.

Abstract: Continual learning seeks to enable deep learners to train on a series of tasks of unknown length without suffering from the catastrophic forgetting of previous tasks. One effective solution is replay, which involves storing few previous experiences in memory and replaying them when learning the current task. However, there is still room for improvement when it comes to selecting the most informative samples for storage and determining the optimal number of samples to be stored. This study aims to address these issues with a novel comparison of the commonly used reservoir sampling to various alternative population strategies and providing a novel detailed analysis of how to find the optimal number of stored samples.