Machine Learning (cs.LG)

Abstract: Causal discovery aims at revealing causal relations from observational data, which is a fundamental task in science and engineering. We describe $\textit{causal-learn}$, an open-source Python library for causal discovery. This library focuses on bringing a comprehensive collection of causal discovery methods to both practitioners and researchers. It provides easy-to-use APIs for non-specialists, modular building blocks for developers, detailed documentation for learners, and comprehensive methods for all. Different from previous packages in R or Java, $\textit{causal-learn}$ is fully developed in Python, which could be more in tune with the recent preference shift in programming languages within related communities. The library is available at https://github.com/py-why/causal-learn.

Abstract: Equipping a deep model the abaility of few-shot learning, i.e., learning quickly from only few examples, is a core challenge for artificial intelligence. Gradient-based meta-learning approaches effectively address the challenge by learning how to learn novel tasks. Its key idea is learning a deep model in a bi-level optimization manner, where the outer-loop process learns a shared gradient descent algorithm (i.e., its hyperparameters), while the inner-loop process leverage it to optimize a task-specific model by using only few labeled data. Although these existing methods have shown superior performance, the outer-loop process requires calculating second-order derivatives along the inner optimization path, which imposes considerable memory burdens and the risk of vanishing gradients. Drawing inspiration from recent progress of diffusion models, we find that the inner-loop gradient descent process can be actually viewed as a reverse process (i.e., denoising) of diffusion where the target of denoising is model weights but the origin data. Based on this fact, in this paper, we propose to model the gradient descent optimizer as a diffusion model and then present a novel task-conditional diffusion-based meta-learning, called MetaDiff, that effectively models the optimization process of model weights from Gaussion noises to target weights in a denoising manner. Thanks to the training efficiency of diffusion models, our MetaDiff do not need to differentiate through the inner-loop path such that the memory burdens and the risk of vanishing gradients can be effectvely alleviated. Experiment results show that our MetaDiff outperforms the state-of-the-art gradient-based meta-learning family in few-shot learning tasks.

Abstract: The performance of a lifelong learning (L3) model degrades when it is trained on a series of tasks, as the geometrical formation of the embedding space changes while learning novel concepts sequentially. The majority of existing L3 approaches operate on a fixed-curvature (e.g., zero-curvature Euclidean) space that is not necessarily suitable for modeling the complex geometric structure of data. Furthermore, the distillation strategies apply constraints directly on low-dimensional embeddings, discouraging the L3 model from learning new concepts by making the model highly stable. To address the problem, we propose a distillation strategy named L3DMC that operates on mixed-curvature spaces to preserve the already-learned knowledge by modeling and maintaining complex geometrical structures. We propose to embed the projected low dimensional embedding of fixed-curvature spaces (Euclidean and hyperbolic) to higher-dimensional Reproducing Kernel Hilbert Space (RKHS) using a positive-definite kernel function to attain rich representation. Afterward, we optimize the L3 model by minimizing the discrepancies between the new sample representation and the subspace constructed using the old representation in RKHS. L3DMC is capable of adapting new knowledge better without forgetting old knowledge as it combines the representation power of multiple fixed-curvature spaces and is performed on higher-dimensional RKHS. Thorough experiments on three benchmarks demonstrate the effectiveness of our proposed distillation strategy for medical image classification in L3 settings. Our code implementation is publicly available at https://github.com/csiro-robotics/L3DMC.

Abstract: The maximum likelihood principle advocates parameter estimation via optimization of the data likelihood function. Models estimated in this way can exhibit a variety of generalization characteristics dictated by, e.g. architecture, parameterization, and optimization bias. This work addresses model learning in a setting where there further exists side-information in the form of an oracle that can label samples as being outside the support of the true data generating distribution. Specifically we develop a new denoising diffusion probabilistic modeling (DDPM) methodology, Gen-neG, that leverages this additional side-information. Our approach builds on generative adversarial networks (GANs) and discriminator guidance in diffusion models to guide the generation process towards the positive support region indicated by the oracle. We empirically establish the utility of Gen-neG in applications including collision avoidance in self-driving simulators and safety-guarded human motion generation.

Abstract: As machine learning methods gain prominence within clinical decision-making, addressing fairness concerns becomes increasingly urgent. Despite considerable work dedicated to detecting and ameliorating algorithmic bias, today's methods are deficient with potentially harmful consequences. Our causal perspective sheds new light on algorithmic bias, highlighting how different sources of dataset bias may appear indistinguishable yet require substantially different mitigation strategies. We introduce three families of causal bias mechanisms stemming from disparities in prevalence, presentation, and annotation. Our causal analysis underscores how current mitigation methods tackle only a narrow and often unrealistic subset of scenarios. We provide a practical three-step framework for reasoning about fairness in medical imaging, supporting the development of safe and equitable AI prediction models.

Abstract: This article introduces a new Neural Network stochastic model to generate a 1-dimensional stochastic field with turbulent velocity statistics. Both the model architecture and training procedure ground on the Kolmogorov and Obukhov statistical theories of fully developed turbulence, so guaranteeing descriptions of 1) energy distribution, 2) energy cascade and 3) intermittency across scales in agreement with experimental observations. The model is a Generative Adversarial Network with multiple multiscale optimization criteria. First, we use three physics-based criteria: the variance, skewness and flatness of the increments of the generated field that retrieve respectively the turbulent energy distribution, energy cascade and intermittency across scales. Second, the Generative Adversarial Network criterion, based on reproducing statistical distributions, is used on segments of different length of the generated field. Furthermore, to mimic multiscale decompositions frequently used in turbulence's studies, the model architecture is fully convolutional with kernel sizes varying along the multiple layers of the model. To train our model we use turbulent velocity signals from grid turbulence at Modane wind tunnel.

Abstract: In real-world applications, perfect labels are rarely available, making it challenging to develop robust machine learning algorithms that can handle noisy labels. Recent methods have focused on filtering noise based on the discrepancy between model predictions and given noisy labels, assuming that samples with small classification losses are clean. This work takes a different approach by leveraging the consistency between the learned model and the entire noisy dataset using the rich representational and topological information in the data. We introduce LaplaceConfidence, a method that to obtain label confidence (i.e., clean probabilities) utilizing the Laplacian energy. Specifically, it first constructs graphs based on the feature representations of all noisy samples and minimizes the Laplacian energy to produce a low-energy graph. Clean labels should fit well into the low-energy graph while noisy ones should not, allowing our method to determine data's clean probabilities. Furthermore, LaplaceConfidence is embedded into a holistic method for robust training, where co-training technique generates unbiased label confidence and label refurbishment technique better utilizes it. We also explore the dimensionality reduction technique to accommodate our method on large-scale noisy datasets. Our experiments demonstrate that LaplaceConfidence outperforms state-of-the-art methods on benchmark datasets under both synthetic and real-world noise.

Abstract: In Causal Bayesian Optimization (CBO), an agent intervenes on an unknown structural causal model to maximize a downstream reward variable. In this paper, we consider the generalization where other agents or external events also intervene on the system, which is key for enabling adaptiveness to non-stationarities such as weather changes, market forces, or adversaries. We formalize this generalization of CBO as Adversarial Causal Bayesian Optimization (ACBO) and introduce the first algorithm for ACBO with bounded regret: Causal Bayesian Optimization with Multiplicative Weights (CBO-MW). Our approach combines a classical online learning strategy with causal modeling of the rewards. To achieve this, it computes optimistic counterfactual reward estimates by propagating uncertainty through the causal graph. We derive regret bounds for CBO-MW that naturally depend on graph-related quantities. We further propose a scalable implementation for the case of combinatorial interventions and submodular rewards. Empirically, CBO-MW outperforms non-causal and non-adversarial Bayesian optimization methods on synthetic environments and environments based on real-word data. Our experiments include a realistic demonstration of how CBO-MW can be used to learn users' demand patterns in a shared mobility system and reposition vehicles in strategic areas.

Abstract: Deep learning models have shown great promise in various healthcare monitoring applications. However, most healthcare datasets with high-quality (gold-standard) labels are small-scale, as directly collecting ground truth is often costly and time-consuming. As a result, models developed and validated on small-scale datasets often suffer from overfitting and do not generalize well to unseen scenarios. At the same time, large amounts of imprecise (silver-standard) labeled data, annotated by approximate methods with the help of modern wearables and in the absence of ground truth validation, are starting to emerge. However, due to measurement differences, this data displays significant label distribution shifts, which motivates the use of domain adaptation. To this end, we introduce UDAMA, a method with two key components: Unsupervised Domain Adaptation and Multidiscriminator Adversarial Training, where we pre-train on the silver-standard data and employ adversarial adaptation with the gold-standard data along with two domain discriminators. In particular, we showcase the practical potential of UDAMA by applying it to Cardio-respiratory fitness (CRF) prediction. CRF is a crucial determinant of metabolic disease and mortality, and it presents labels with various levels of noise (goldand silver-standard), making it challenging to establish an accurate prediction model. Our results show promising performance by alleviating distribution shifts in various label shift settings. Additionally, by using data from two free-living cohort studies (Fenland and BBVS), we show that UDAMA consistently outperforms up to 12% compared to competitive transfer learning and state-of-the-art domain adaptation models, paving the way for leveraging noisy labeled data to improve fitness estimation at scale.

Abstract: Disaster response is critical to save lives and reduce damages in the aftermath of a disaster. Fundamental to disaster response operations is the management of disaster relief resources. To this end, a local agency (e.g., a local emergency resource distribution center) collects demands from local communities affected by a disaster, dispatches available resources to meet the demands, and requests more resources from a central emergency management agency (e.g., Federal Emergency Management Agency in the U.S.). Prior resource management research for disaster response overlooks the problem of deciding optimal quantities of resources requested by a local agency. In response to this research gap, we define a new resource management problem that proactively decides optimal quantities of requested resources by considering both currently unfulfilled demands and future demands. To solve the problem, we take salient characteristics of the problem into consideration and develop a novel deep learning method for future demand prediction. We then formulate the problem as a stochastic optimization model, analyze key properties of the model, and propose an effective solution method to the problem based on the analyzed properties. We demonstrate the superior performance of our method over prevalent existing methods using both real world and simulated data. We also show its superiority over prevalent existing methods in a multi-stakeholder and multi-objective setting through simulations.

Abstract: The use of graph neural networks has produced significant advances in point cloud problems, such as those found in high energy physics. The question of how to produce a graph structure in these problems is usually treated as a matter of heuristics, employing fully connected graphs or K-nearest neighbors. In this work, we elevate this question to utmost importance as the Topology Problem. We propose an attention mechanism that allows a graph to be constructed in a learned space that handles geometrically the flow of relevance, providing one solution to the Topology Problem. We test this architecture, called GravNetNorm, on the task of top jet tagging, and show that it is competitive in tagging accuracy, and uses far fewer computational resources than all other comparable models.

Abstract: Data scarcity is a common obstacle in medical research due to the high costs associated with data collection and the complexity of gaining access to and utilizing data. Synthesizing health data may provide an efficient and cost-effective solution to this shortage, enabling researchers to explore distributions and populations that are not represented in existing observations or difficult to access due to privacy considerations. To that end, we have developed a multi-task self-attention model that produces realistic wearable activity data. We examine the characteristics of the generated data and quantify its similarity to genuine samples with both quantitative and qualitative approaches.

Abstract: Diffusion models and large language models have emerged as leading-edge generative models and have sparked a revolutionary impact on various aspects of human life. However, the practical implementation of these models has also exposed inherent risks, highlighting their dual nature and raising concerns regarding their trustworthiness. Despite the abundance of literature on this subject, a comprehensive survey specifically delving into the intersection of large-scale generative models and their trustworthiness remains largely absent. To bridge this gap, This paper investigates both the long-standing and emerging threats associated with these models across four fundamental dimensions: privacy, security, fairness, and responsibility. In this way, we construct an extensive map outlining the trustworthiness of these models, while also providing practical recommendations and identifying future directions. These efforts are crucial for promoting the trustworthy deployment of these models, ultimately benefiting society as a whole.

Abstract: The Lookahead optimizer improves the training stability of deep neural networks by having a set of fast weights that "look ahead" to guide the descent direction. Here, we combine this idea with sharpness-aware minimization (SAM) to stabilize its multi-step variant and improve the loss-sharpness trade-off. We propose Lookbehind, which computes $k$ gradient ascent steps ("looking behind") at each iteration and combine the gradients to bias the descent step toward flatter minima. We apply Lookbehind on top of two popular sharpness-aware training methods -- SAM and adaptive SAM (ASAM) -- and show that our approach leads to a myriad of benefits across a variety of tasks and training regimes. Particularly, we show increased generalization performance, greater robustness against noisy weights, and higher tolerance to catastrophic forgetting in lifelong learning settings.

Abstract: Encrypted traffic classification is receiving widespread attention from researchers and industrial companies. However, the existing methods only extract flow-level features, failing to handle short flows because of unreliable statistical properties, or treat the header and payload equally, failing to mine the potential correlation between bytes. Therefore, in this paper, we propose a byte-level traffic graph construction approach based on point-wise mutual information (PMI), and a model named Temporal Fusion Encoder using Graph Neural Networks (TFE-GNN) for feature extraction. In particular, we design a dual embedding layer, a GNN-based traffic graph encoder as well as a cross-gated feature fusion mechanism, which can first embed the header and payload bytes separately and then fuses them together to obtain a stronger feature representation. The experimental results on two real datasets demonstrate that TFE-GNN outperforms multiple state-of-the-art methods in fine-grained encrypted traffic classification tasks.

Abstract: Variable selection or importance measurement of input variables to a machine learning model has become the focus of much research. It is no longer enough to have a good model, one also must explain its decisions. This is why there are so many intelligibility algorithms available today. Among them, Shapley value estimation algorithms are intelligibility methods based on cooperative game theory. In the case of the naive Bayes classifier, and to our knowledge, there is no ``analytical" formulation of Shapley values. This article proposes an exact analytic expression of Shapley values in the special case of the naive Bayes Classifier. We analytically compare this Shapley proposal, to another frequently used indicator, the Weight of Evidence (WoE) and provide an empirical comparison of our proposal with (i) the WoE and (ii) KernelShap results on real world datasets, discussing similar and dissimilar results. The results show that our Shapley proposal for the naive Bayes classifier provides informative results with low algorithmic complexity so that it can be used on very large datasets with extremely low computation time.

Abstract: Current approaches to identifying driving heterogeneity face challenges in capturing the diversity of driving characteristics and understanding the fundamental patterns from a driving behaviour mechanism standpoint. This study introduces a comprehensive framework for identifying driving heterogeneity from an Action-chain perspective. First, a rule-based segmentation technique that considers the physical meanings of driving behaviour is proposed. Next, an Action phase Library including descriptions of various driving behaviour patterns is created based on the segmentation findings. The Action-chain concept is then introduced by implementing Action phase transition probability, followed by a method for evaluating driving heterogeneity. Employing real-world datasets for evaluation, our approach effectively identifies driving heterogeneity for both individual drivers and traffic flow while providing clear interpretations. These insights can aid the development of accurate driving behaviour theory and traffic flow models, ultimately benefiting traffic performance, and potentially leading to aspects such as improved road capacity and safety.

Abstract: Limited availability of labeled data for machine learning on biomedical time-series hampers progress in the field. Self-supervised learning (SSL) is a promising approach to learning data representations without labels. However, current SSL methods require expensive computations for negative pairs and are designed for single modalities, limiting their versatility. To overcome these limitations, we introduce CroSSL (Cross-modal SSL). CroSSL introduces two novel concepts: masking intermediate embeddings from modality-specific encoders and aggregating them into a global embedding using a cross-modal aggregator. This enables the handling of missing modalities and end-to-end learning of cross-modal patterns without prior data preprocessing or time-consuming negative-pair sampling. We evaluate CroSSL on various multimodal time-series benchmarks, including both medical-grade and consumer biosignals. Our results demonstrate superior performance compared to previous SSL techniques and supervised benchmarks with minimal labeled data. We additionally analyze the impact of different masking ratios and strategies and assess the robustness of the learned representations to missing modalities. Overall, our work achieves state-of-the-art performance while highlighting the benefits of masking latent embeddings for cross-modal learning in temporal health data.

Abstract: The trustworthiness of machine learning has emerged as a critical topic in the field, encompassing various applications and research areas such as robustness, security, interpretability, and fairness. The last decade saw the development of numerous methods addressing these challenges. In this survey, we systematically review these advancements from a data-centric perspective, highlighting the shortcomings of traditional empirical risk minimization (ERM) training in handling challenges posed by the data. Interestingly, we observe a convergence of these methods, despite being developed independently across trustworthy machine learning subfields. Pearl's hierarchy of causality offers a unifying framework for these techniques. Accordingly, this survey presents the background of trustworthy machine learning development using a unified set of concepts, connects this language to Pearl's causal hierarchy, and finally discusses methods explicitly inspired by causality literature. We provide a unified language with mathematical vocabulary to link these methods across robustness, adversarial robustness, interpretability, and fairness, fostering a more cohesive understanding of the field. Further, we explore the trustworthiness of large pretrained models. After summarizing dominant techniques like fine-tuning, parameter-efficient fine-tuning, prompting, and reinforcement learning with human feedback, we draw connections between them and the standard ERM. This connection allows us to build upon the principled understanding of trustworthy methods, extending it to these new techniques in large pretrained models, paving the way for future methods. Existing methods under this perspective are also reviewed. Lastly, we offer a brief summary of the applications of these methods and discuss potential future aspects related to our survey. For more information, please visit http://trustai.one.

Abstract: We study the problem of uncertainty quantification for time series prediction, with the goal of providing easy-to-use algorithms with formal guarantees. The algorithms we present build upon ideas from conformal prediction and control theory, are able to prospectively model conformal scores in an online setting, and adapt to the presence of systematic errors due to seasonality, trends, and general distribution shifts. Our theory both simplifies and strengthens existing analyses in online conformal prediction. Experiments on 4-week-ahead forecasting of statewide COVID-19 death counts in the U.S. show an improvement in coverage over the ensemble forecaster used in official CDC communications. We also run experiments on predicting electricity demand, market returns, and temperature using autoregressive, Theta, Prophet, and Transformer models. We provide an extendable codebase for testing our methods and for the integration of new algorithms, data sets, and forecasting rules.