Machine Learning (cs.LG)

Abstract: The COVID-19 pandemic has created unprecedented challenges for governments and healthcare systems worldwide, highlighting the critical importance of understanding the factors that contribute to virus transmission. This study aimed to identify the most influential age groups in COVID-19 infection rates at the US county level using the Modified Morris Method and deep learning for time series. Our approach involved training the state-of-the-art time-series model Temporal Fusion Transformer on different age groups as a static feature and the population vaccination status as the dynamic feature. We analyzed the impact of those age groups on COVID-19 infection rates by perturbing individual input features and ranked them based on their Morris sensitivity scores, which quantify their contribution to COVID-19 transmission rates. The findings are verified using ground truth data from the CDC and US Census, which provide the true infection rates for each age group. The results suggest that young adults were the most influential age group in COVID-19 transmission at the county level between March 1, 2020, and November 27, 2021. Using these results can inform public health policies and interventions, such as targeted vaccination strategies, to better control the spread of the virus. Our approach demonstrates the utility of feature sensitivity analysis in identifying critical factors contributing to COVID-19 transmission and can be applied in other public health domains.

Abstract: Anomaly detection in multivariate time series data is of paramount importance for ensuring the efficient operation of large-scale systems across diverse domains. However, accurately detecting anomalies in such data poses significant challenges. Existing approaches, including forecasting and reconstruction-based methods, struggle to address these challenges effectively. To overcome these limitations, we propose a novel anomaly detection framework named ImDiffusion, which combines time series imputation and diffusion models to achieve accurate and robust anomaly detection. The imputation-based approach employed by ImDiffusion leverages the information from neighboring values in the time series, enabling precise modeling of temporal and inter-correlated dependencies, reducing uncertainty in the data, thereby enhancing the robustness of the anomaly detection process. ImDiffusion further leverages diffusion models as time series imputers to accurately capturing complex dependencies. We leverage the step-by-step denoised outputs generated during the inference process to serve as valuable signals for anomaly prediction, resulting in improved accuracy and robustness of the detection process. We evaluate the performance of ImDiffusion via extensive experiments on benchmark datasets. The results demonstrate that our proposed framework significantly outperforms state-of-the-art approaches in terms of detection accuracy and timeliness. ImDiffusion is further integrated into the real production system in Microsoft and observe a remarkable 11.4% increase in detection F1 score compared to the legacy approach. To the best of our knowledge, ImDiffusion represents a pioneering approach that combines imputation-based techniques with time series anomaly detection, while introducing the novel use of diffusion models to the field.

Abstract: Graph-level anomaly detection aims to identify abnormal graphs that exhibit deviant structures and node attributes compared to the majority in a graph set. One primary challenge is to learn normal patterns manifested in both fine-grained and holistic views of graphs for identifying graphs that are abnormal in part or in whole. To tackle this challenge, we propose a novel approach called Hierarchical Memory Networks (HimNet), which learns hierarchical memory modules -- node and graph memory modules -- via a graph autoencoder network architecture. The node-level memory module is trained to model fine-grained, internal graph interactions among nodes for detecting locally abnormal graphs, while the graph-level memory module is dedicated to the learning of holistic normal patterns for detecting globally abnormal graphs. The two modules are jointly optimized to detect both locally- and globally-anomalous graphs. Extensive empirical results on 16 real-world graph datasets from various domains show that i) HimNet significantly outperforms the state-of-art methods and ii) it is robust to anomaly contamination. Codes are available at: https://github.com/Niuchx/HimNet.

Abstract: Vehicular clouds (VCs) are modern platforms for processing of computation-intensive tasks over vehicles. Such tasks are often represented as directed acyclic graphs (DAGs) consisting of interdependent vertices/subtasks and directed edges. In this paper, we propose a graph neural network-augmented deep reinforcement learning scheme (GA-DRL) for scheduling DAG tasks over dynamic VCs. In doing so, we first model the VC-assisted DAG task scheduling as a Markov decision process. We then adopt a multi-head graph attention network (GAT) to extract the features of DAG subtasks. Our developed GAT enables a two-way aggregation of the topological information in a DAG task by simultaneously considering predecessors and successors of each subtask. We further introduce non-uniform DAG neighborhood sampling through codifying the scheduling priority of different subtasks, which makes our developed GAT generalizable to completely unseen DAG task topologies. Finally, we augment GAT into a double deep Q-network learning module to conduct subtask-to-vehicle assignment according to the extracted features of subtasks, while considering the dynamics and heterogeneity of the vehicles in VCs. Through simulating various DAG tasks under real-world movement traces of vehicles, we demonstrate that GA-DRL outperforms existing benchmarks in terms of DAG task completion time.

Abstract: Transfer learning transfers the knowledge acquired by a model from a source task to multiple downstream target tasks with minimal fine-tuning. The success of transfer learning at improving performance, especially with the use of large pre-trained models has made transfer learning an essential tool in the machine learning toolbox. However, the conditions under which the performance is transferable to downstream tasks are not understood very well. In this work, we analyze the transfer of performance for classification tasks, when only the last linear layer of the source model is fine-tuned on the target task. We propose a novel Task Transfer Analysis approach that transforms the source distribution (and classifier) by changing the class prior distribution, label, and feature spaces to produce a new source distribution (and classifier) and allows us to relate the loss of the downstream task (i.e., transferability) to that of the source task. Concretely, our bound explains transferability in terms of the Wasserstein distance between the transformed source and downstream task's distribution, conditional entropy between the label distributions of the two tasks, and weighted loss of the source classifier on the source task. Moreover, we propose an optimization problem for learning the transforms of the source task to minimize the upper bound on transferability. We perform a large-scale empirical study by using state-of-the-art pre-trained models and demonstrate the effectiveness of our bound and optimization at predicting transferability. The results of our experiments demonstrate how factors such as task relatedness, pretraining method, and model architecture affect transferability.

Abstract: In the expansive realm of drug discovery, with approximately 15,000 known drugs and only around 4,200 approved, the combinatorial nature of the chemical space presents a formidable challenge. While Artificial Intelligence (AI) has emerged as a powerful ally, traditional AI frameworks face significant hurdles. This manuscript introduces CardiGraphormer, a groundbreaking approach that synergizes self-supervised learning (SSL), Graph Neural Networks (GNNs), and Cardinality Preserving Attention to revolutionize drug discovery. CardiGraphormer, a novel combination of Graphormer and Cardinality Preserving Attention, leverages SSL to learn potent molecular representations and employs GNNs to extract molecular fingerprints, enhancing predictive performance and interpretability while reducing computation time. It excels in handling complex data like molecular structures and performs tasks associated with nodes, pairs of nodes, subgraphs, or entire graph structures. CardiGraphormer's potential applications in drug discovery and drug interactions are vast, from identifying new drug targets to predicting drug-to-drug interactions and enabling novel drug discovery. This innovative approach provides an AI-enhanced methodology in drug development, utilizing SSL combined with GNNs to overcome existing limitations and pave the way for a richer exploration of the vast combinatorial chemical space in drug discovery.

Abstract: This paper investigates the problem of regret minimization for multi-armed bandit (MAB) problems with local differential privacy (LDP) guarantee. Given a fixed privacy budget $\epsilon$, we consider three privatizing mechanisms under Bernoulli scenario: linear, quadratic and exponential mechanisms. Under each mechanism, we derive stochastic regret bound for Thompson Sampling algorithm. Finally, we simulate to illustrate the convergence of different mechanisms under different privacy budgets.

Abstract: Traditional convolutional neural networks are limited to handling Euclidean space data, overlooking the vast realm of real-life scenarios represented as graph data, including transportation networks, social networks, and reference networks. The pivotal step in transferring convolutional neural networks to graph data analysis and processing lies in the construction of graph convolutional operators and graph pooling operators. This comprehensive review article delves into the world of graph convolutional neural networks. Firstly, it elaborates on the fundamentals of graph convolutional neural networks. Subsequently, it elucidates the graph neural network models based on attention mechanisms and autoencoders, summarizing their application in node classification, graph classification, and link prediction along with the associated datasets.

Abstract: This paper presents a comprehensive investigation into developing a fault detection and classification system for real-world IIoT applications. The study addresses challenges in data collection, annotation, algorithm development, and deployment. Using a real-world IIoT system, three phases of data collection simulate 11 predefined fault categories. We propose SMTCNN for fault detection and category classification in IIoT, evaluating its performance on real-world data. SMTCNN achieves superior specificity (3.5%) and shows significant improvements in precision, recall, and F1 measures compared to existing techniques.

Abstract: Feature attribution methods have become a staple method to disentangle the complex behavior of black box models. Despite their success, some scholars have argued that such methods suffer from a serious flaw: they do not allow a reliable interpretation in terms of human concepts. Simply put, visualizing an array of feature contributions is not enough for humans to conclude something about a model's internal representations, and confirmation bias can trick users into false beliefs about model behavior. We argue that a structured approach is required to test whether our hypotheses on the model are confirmed by the feature attributions. This is what we call the "semantic match" between human concepts and (sub-symbolic) explanations. Building on the conceptual framework put forward in Cin\`a et al. [2023], we propose a structured approach to evaluate semantic match in practice. We showcase the procedure in a suite of experiments spanning tabular and image data, and show how the assessment of semantic match can give insight into both desirable (e.g., focusing on an object relevant for prediction) and undesirable model behaviors (e.g., focusing on a spurious correlation). We couple our experimental results with an analysis on the metrics to measure semantic match, and argue that this approach constitutes the first step towards resolving the issue of confirmation bias in XAI.

Abstract: Deep reinforcement learning (DRL) performance is generally impacted by state-adversarial attacks, a perturbation applied to an agent's observation. Most recent research has concentrated on robust single-agent reinforcement learning (SARL) algorithms against state-adversarial attacks. Still, there has yet to be much work on robust multi-agent reinforcement learning. Using QMIX, one of the popular cooperative multi-agent reinforcement algorithms, as an example, we discuss four techniques to improve the robustness of SARL algorithms and extend them to multi-agent scenarios. To increase the robustness of multi-agent reinforcement learning (MARL) algorithms, we train models using a variety of attacks in this research. We then test the models taught using the other attacks by subjecting them to the corresponding attacks throughout the training phase. In this way, we organize and summarize techniques for enhancing robustness when used with MARL.

Abstract: Bimodal, stochastic environments present a challenge to typical Reinforcement Learning problems. This problem is one that is surprisingly common in real world applications, being particularly applicable to pricing problems. In this paper we present a novel learning approach to the tabular Q-learning algorithm, tailored to tackling these specific challenges by using batch updates. A simulation of pricing problem is used as a testbed to compare a typically updated agent with a batch learning agent. The batch learning agents are shown to be both more effective than the typically-trained agents, and to be more resilient to the fluctuations in a large stochastic environment. This work has a significant potential to enable practical, industrial deployment of Reinforcement Learning in the context of pricing and others.

Abstract: Concept Factorization (CF), as a novel paradigm of representation learning, has demonstrated superior performance in multi-view clustering tasks. It overcomes limitations such as the non-negativity constraint imposed by traditional matrix factorization methods and leverages kernel methods to learn latent representations that capture the underlying structure of the data, thereby improving data representation. However, existing multi-view concept factorization methods fail to consider the limited labeled information inherent in real-world multi-view data. This often leads to significant performance loss. To overcome these limitations, we propose a novel semi-supervised multi-view concept factorization model, named SMVCF. In the SMVCF model, we first extend the conventional single-view CF to a multi-view version, enabling more effective exploration of complementary information across multiple views. We then integrate multi-view CF, label propagation, and manifold learning into a unified framework to leverage and incorporate valuable information present in the data. Additionally, an adaptive weight vector is introduced to balance the importance of different views in the clustering process. We further develop targeted optimization methods specifically tailored for the SMVCF model. Finally, we conduct extensive experiments on four diverse datasets with varying label ratios to evaluate the performance of SMVCF. The experimental results demonstrate the effectiveness and superiority of our proposed approach in multi-view clustering tasks.

Abstract: Visual reasoning is essential for building intelligent agents that understand the world and perform problem-solving beyond perception. Differentiable forward reasoning has been developed to integrate reasoning with gradient-based machine learning paradigms. However, due to the memory intensity, most existing approaches do not bring the best of the expressivity of first-order logic, excluding a crucial ability to solve abstract visual reasoning, where agents need to perform reasoning by using analogies on abstract concepts in different scenarios. To overcome this problem, we propose NEUro-symbolic Message-pAssiNg reasoNer (NEUMANN), which is a graph-based differentiable forward reasoner, passing messages in a memory-efficient manner and handling structured programs with functors. Moreover, we propose a computationally-efficient structure learning algorithm to perform explanatory program induction on complex visual scenes. To evaluate, in addition to conventional visual reasoning tasks, we propose a new task, visual reasoning behind-the-scenes, where agents need to learn abstract programs and then answer queries by imagining scenes that are not observed. We empirically demonstrate that NEUMANN solves visual reasoning tasks efficiently, outperforming neural, symbolic, and neuro-symbolic baselines.

Abstract: Alzheimer's disease (AD) cannot be reversed, but early diagnosis will significantly benefit patients' medical treatment and care. In recent works, AD diagnosis has the primary assumption that all categories are known a prior -- a closed-set classification problem, which contrasts with the open-set recognition problem. This assumption hinders the application of the model in natural clinical settings. Although many open-set recognition technologies have been proposed in other fields, they are challenging to use for AD diagnosis directly since 1) AD is a degenerative disease of the nervous system with similar symptoms at each stage, and it is difficult to distinguish from its pre-state, and 2) diversified strategies for AD diagnosis are challenging to model uniformly. In this work, inspired by the concerns of clinicians during diagnosis, we propose an open-set recognition model, OpenAPMax, based on the anomaly pattern to address AD diagnosis in real-world settings. OpenAPMax first obtains the abnormal pattern of each patient relative to each known category through statistics or a literature search, clusters the patients' abnormal pattern, and finally, uses extreme value theory (EVT) to model the distance between each patient's abnormal pattern and the center of their category and modify the classification probability. We evaluate the performance of the proposed method with recent open-set recognition, where we obtain state-of-the-art results.

Abstract: We propose Rockmate to control the memory requirements when training PyTorch DNN models. Rockmate is an automatic tool that starts from the model code and generates an equivalent model, using a predefined amount of memory for activations, at the cost of a few re-computations. Rockmate automatically detects the structure of computational and data dependencies and rewrites the initial model as a sequence of complex blocks. We show that such a structure is widespread and can be found in many models in the literature (Transformer based models, ResNet, RegNets,...). This structure allows us to solve the problem in a fast and efficient way, using an adaptation of Checkmate (too slow on the whole model but general) at the level of individual blocks and an adaptation of Rotor (fast but limited to sequential models) at the level of the sequence itself. We show through experiments on many models that Rockmate is as fast as Rotor and as efficient as Checkmate, and that it allows in many cases to obtain a significantly lower memory consumption for activations (by a factor of 2 to 5) for a rather negligible overhead (of the order of 10% to 20%). Rockmate is open source and available at https://github.com/topal-team/rockmate.

Abstract: The Dissemination Process Classification (DPC) is a popular application of temporal graph classification. The aim of DPC is to classify different spreading patterns of information or pestilence within a community represented by discrete-time temporal graphs. Recently, a reservoir computing-based model named Dynamical Graph Echo State Network (DynGESN) has been proposed for processing temporal graphs with relatively high effectiveness and low computational costs. In this study, we propose a novel model which combines a novel data augmentation strategy called snapshot merging with the DynGESN for dealing with DPC tasks. In our model, the snapshot merging strategy is designed for forming new snapshots by merging neighboring snapshots over time, and then multiple reservoir encoders are set for capturing spatiotemporal features from merged snapshots. After those, the logistic regression is adopted for decoding the sum-pooled embeddings into the classification results. Experimental results on six benchmark DPC datasets show that our proposed model has better classification performances than the DynGESN and several kernel-based models.

Abstract: People with diabetes must carefully monitor their blood glucose levels, especially after eating. Blood glucose regulation requires a proper combination of food intake and insulin boluses. Glucose prediction is vital to avoid dangerous post-meal complications in treating individuals with diabetes. Although traditional methods, such as artificial neural networks, have shown high accuracy rates, sometimes they are not suitable for developing personalised treatments by physicians due to their lack of interpretability. In this study, we propose a novel glucose prediction method emphasising interpretability: Interpretable Sparse Identification by Grammatical Evolution. Combined with a previous clustering stage, our approach provides finite difference equations to predict postprandial glucose levels up to two hours after meals. We divide the dataset into four-hour segments and perform clustering based on blood glucose values for the twohour window before the meal. Prediction models are trained for each cluster for the two-hour windows after meals, allowing predictions in 15-minute steps, yielding up to eight predictions at different time horizons. Prediction safety was evaluated based on Parkes Error Grid regions. Our technique produces safe predictions through explainable expressions, avoiding zones D (0.2% average) and E (0%) and reducing predictions on zone C (6.2%). In addition, our proposal has slightly better accuracy than other techniques, including sparse identification of non-linear dynamics and artificial neural networks. The results demonstrate that our proposal provides interpretable solutions without sacrificing prediction accuracy, offering a promising approach to glucose prediction in diabetes management that balances accuracy, interpretability, and computational efficiency.

Abstract: Deep learning is increasingly impacting various aspects of contemporary society. Artificial neural networks have emerged as the dominant models for solving an expanding range of tasks. The introduction of Neural Architecture Search (NAS) techniques, which enable the automatic design of task-optimal networks, has led to remarkable advances. However, the NAS process is typically associated with long execution times and significant computational resource requirements. Once-For-All (OFA) and its successor, Once-For-All-2 (OFAv2), have been developed to mitigate these challenges. While maintaining exceptional performance and eliminating the need for retraining, they aim to build a single super-network model capable of directly extracting sub-networks satisfying different constraints. Neural Architecture Transfer (NAT) was developed to maximise the effectiveness of extracting sub-networks from a super-network. In this paper, we present NATv2, an extension of NAT that improves multi-objective search algorithms applied to dynamic super-network architectures. NATv2 achieves qualitative improvements in the extractable sub-networks by exploiting the improved super-networks generated by OFAv2 and incorporating new policies for initialisation, pre-processing and updating its networks archive. In addition, a post-processing pipeline based on fine-tuning is introduced. Experimental results show that NATv2 successfully improves NAT and is highly recommended for investigating high-performance architectures with a minimal number of parameters.

Abstract: Although Alzheimer's disease (AD) cannot be reversed or cured, timely diagnosis can significantly reduce the burden of treatment and care. Current research on AD diagnosis models usually regards the diagnosis task as a typical classification task with two primary assumptions: 1) All target categories are known a priori; 2) The diagnostic strategy for each patient is consistent, that is, the number and type of model input data for each patient are the same. However, real-world clinical settings are open, with complexity and uncertainty in terms of both subjects and the resources of the medical institutions. This means that diagnostic models may encounter unseen disease categories and need to dynamically develop diagnostic strategies based on the subject's specific circumstances and available medical resources. Thus, the AD diagnosis task is tangled and coupled with the diagnosis strategy formulation. To promote the application of diagnostic systems in real-world clinical settings, we propose OpenClinicalAI for direct AD diagnosis in complex and uncertain clinical settings. This is the first powerful end-to-end model to dynamically formulate diagnostic strategies and provide diagnostic results based on the subject's conditions and available medical resources. OpenClinicalAI combines reciprocally coupled deep multiaction reinforcement learning (DMARL) for diagnostic strategy formulation and multicenter meta-learning (MCML) for open-set recognition. The experimental results show that OpenClinicalAI achieves better performance and fewer clinical examinations than the state-of-the-art model. Our method provides an opportunity to embed the AD diagnostic system into the current health care system to cooperate with clinicians to improve current health care.

Abstract: Given a limited labeling budget, active learning (AL) aims to sample the most informative instances from an unlabeled pool to acquire labels for subsequent model training. To achieve this, AL typically measures the informativeness of unlabeled instances based on uncertainty and diversity. However, it does not consider erroneous instances with their neighborhood error density, which have great potential to improve the model performance. To address this limitation, we propose $REAL$, a novel approach to select data instances with $\underline{R}$epresentative $\underline{E}$rrors for $\underline{A}$ctive $\underline{L}$earning. It identifies minority predictions as \emph{pseudo errors} within a cluster and allocates an adaptive sampling budget for the cluster based on estimated error density. Extensive experiments on five text classification datasets demonstrate that $REAL$ consistently outperforms all best-performing baselines regarding accuracy and F1-macro scores across a wide range of hyperparameter settings. Our analysis also shows that $REAL$ selects the most representative pseudo errors that match the distribution of ground-truth errors along the decision boundary. Our code is publicly available at https://github.com/withchencheng/ECML_PKDD_23_Real.

Abstract: Visual Reinforcement Learning (RL) agents trained on limited views face significant challenges in generalizing their learned abilities to unseen views. This inherent difficulty is known as the problem of $\textit{view generalization}$. In this work, we systematically categorize this fundamental problem into four distinct and highly challenging scenarios that closely resemble real-world situations. Subsequently, we propose a straightforward yet effective approach to enable successful adaptation of visual $\textbf{Mo}$del-based policies for $\textbf{Vie}$w generalization ($\textbf{MoVie}$) during test time, without any need for explicit reward signals and any modification during training time. Our method demonstrates substantial advancements across all four scenarios encompassing a total of $\textbf{18}$ tasks sourced from DMControl, xArm, and Adroit, with a relative improvement of $\mathbf{33}$%, $\mathbf{86}$%, and $\mathbf{152}$% respectively. The superior results highlight the immense potential of our approach for real-world robotics applications. Videos are available at https://yangsizhe.github.io/MoVie/ .

Abstract: This work introduces Neural Chronos Ordinary Differential Equations (Neural CODE), a deep neural network architecture that fits a continuous-time ODE dynamics for predicting the chronology of a system both forward and backward in time. To train the model, we solve the ODE as an initial value problem and a final value problem, similar to Neural ODEs. We also explore two approaches to combining Neural CODE with Recurrent Neural Networks by replacing Neural ODE with Neural CODE (CODE-RNN), and incorporating a bidirectional RNN for full information flow in both time directions (CODE-BiRNN), and variants with other update cells namely GRU and LSTM: CODE-GRU, CODE-BiGRU, CODE-LSTM, CODE-BiLSTM. Experimental results demonstrate that Neural CODE outperforms Neural ODE in learning the dynamics of a spiral forward and backward in time, even with sparser data. We also compare the performance of CODE-RNN/-GRU/-LSTM and CODE-BiRNN/-BiGRU/-BiLSTM against ODE-RNN/-GRU/-LSTM on three real-life time series data tasks: imputation of missing data for lower and higher dimensional data, and forward and backward extrapolation with shorter and longer time horizons. Our findings show that the proposed architectures converge faster, with CODE-BiRNN/-BiGRU/-BiLSTM consistently outperforming the other architectures on all tasks.

Abstract: We present the Temporal Graph Benchmark (TGB), a collection of challenging and diverse benchmark datasets for realistic, reproducible, and robust evaluation of machine learning models on temporal graphs. TGB datasets are of large scale, spanning years in duration, incorporate both node and edge-level prediction tasks and cover a diverse set of domains including social, trade, transaction, and transportation networks. For both tasks, we design evaluation protocols based on realistic use-cases. We extensively benchmark each dataset and find that the performance of common models can vary drastically across datasets. In addition, on dynamic node property prediction tasks, we show that simple methods often achieve superior performance compared to existing temporal graph models. We believe that these findings open up opportunities for future research on temporal graphs. Finally, TGB provides an automated machine learning pipeline for reproducible and accessible temporal graph research, including data loading, experiment setup and performance evaluation. TGB will be maintained and updated on a regular basis and welcomes community feedback. TGB datasets, data loaders, example codes, evaluation setup, and leaderboards are publicly available at https://tgb.complexdatalab.com/ .

Abstract: The recent contrastive learning methods, due to their effectiveness in representation learning, have been widely applied to modeling graph data. Random perturbation is widely used to build contrastive views for graph data, which however, could accidentally break graph structures and lead to suboptimal performance. In addition, graph data is usually highly abstract, so it is hard to extract intuitive meanings and design more informed augmentation schemes. Effective representations should preserve key characteristics in data and abandon superfluous information. In this paper, we propose ENGAGE (ExplaNation Guided data AuGmEntation), where explanation guides the contrastive augmentation process to preserve the key parts in graphs and explore removing superfluous information. Specifically, we design an efficient unsupervised explanation method called smoothed activation map as the indicator of node importance in representation learning. Then, we design two data augmentation schemes on graphs for perturbing structural and feature information, respectively. We also provide justification for the proposed method in the framework of information theories. Experiments of both graph-level and node-level tasks, on various model architectures and on different real-world graphs, are conducted to demonstrate the effectiveness and flexibility of ENGAGE. The code of ENGAGE can be found: https://github.com/sycny/ENGAGE.

Abstract: We study indiscriminate poisoning for linear learners where an adversary injects a few crafted examples into the training data with the goal of forcing the induced model to incur higher test error. Inspired by the observation that linear learners on some datasets are able to resist the best known attacks even without any defenses, we further investigate whether datasets can be inherently robust to indiscriminate poisoning attacks for linear learners. For theoretical Gaussian distributions, we rigorously characterize the behavior of an optimal poisoning attack, defined as the poisoning strategy that attains the maximum risk of the induced model at a given poisoning budget. Our results prove that linear learners can indeed be robust to indiscriminate poisoning if the class-wise data distributions are well-separated with low variance and the size of the constraint set containing all permissible poisoning points is also small. These findings largely explain the drastic variation in empirical attack performance of the state-of-the-art poisoning attacks on linear learners across benchmark datasets, making an important initial step towards understanding the underlying reasons some learning tasks are vulnerable to data poisoning attacks.

Abstract: Conformal prediction has emerged as a rigorous means of providing deep learning models with reliable uncertainty estimates and safety guarantees. Yet, its performance is known to degrade under distribution shift and long-tailed class distributions, which are often present in real world applications. Here, we characterize the performance of several post-hoc and training-based conformal prediction methods under these settings, providing the first empirical evaluation on large-scale datasets and models. We show that across numerous conformal methods and neural network families, performance greatly degrades under distribution shifts violating safety guarantees. Similarly, we show that in long-tailed settings the guarantees are frequently violated on many classes. Understanding the limitations of these methods is necessary for deployment in real world and safety-critical applications.

Abstract: This paper proposes a novel approach to predict epidemiological parameters by integrating new real-time signals from various sources of information, such as novel social media-based population density maps and Air Quality data. We implement an ensemble of Convolutional Neural Networks (CNN) models using various data sources and fusion methodology to build robust predictions and simulate several dynamic parameters that could improve the decision-making process for policymakers. Additionally, we used data assimilation to estimate the state of our system from fused CNN predictions. The combination of meteorological signals and social media-based population density maps improved the performance and flexibility of our prediction of the COVID-19 outbreak in London. While the proposed approach outperforms standard models, such as compartmental models traditionally used in disease forecasting (SEIR), generating robust and consistent predictions allows us to increase the stability of our model while increasing its accuracy.

Abstract: The ability to model the mental states of others is crucial to human social intelligence, and can offer similar benefits to artificial agents with respect to the social dynamics induced in multi-agent settings. We present a method of grounding semantically meaningful, human-interpretable beliefs within policies modeled by deep networks. We then consider the task of 2nd-order belief prediction. We propose that ability of each agent to predict the beliefs of the other agents can be used as an intrinsic reward signal for multi-agent reinforcement learning. Finally, we present preliminary empirical results in a mixed cooperative-competitive environment.

Abstract: We propose a novel framework for analyzing the dynamics of distribution shift in real-world systems that captures the feedback loop between learning algorithms and the distributions on which they are deployed. Prior work largely models feedback-induced distribution shift as adversarial or via an overly simplistic distribution-shift structure. In contrast, we propose a coupled partial differential equation model that captures fine-grained changes in the distribution over time by accounting for complex dynamics that arise due to strategic responses to algorithmic decision-making, non-local endogenous population interactions, and other exogenous sources of distribution shift. We consider two common settings in machine learning: cooperative settings with information asymmetries, and competitive settings where a learner faces strategic users. For both of these settings, when the algorithm retrains via gradient descent, we prove asymptotic convergence of the retraining procedure to a steady-state, both in finite and in infinite dimensions, obtaining explicit rates in terms of the model parameters. To do so we derive new results on the convergence of coupled PDEs that extends what is known on multi-species systems. Empirically, we show that our approach captures well-documented forms of distribution shifts like polarization and disparate impacts that simpler models cannot capture.

Abstract: Recently self-supervised learning has been proposed in the field of human activity recognition as a solution to the labelled data availability problem. The idea being that by using pretext tasks such as reconstruction or contrastive predictive coding, useful representations can be learned that then can be used for classification. Those approaches follow the pretrain, freeze and fine-tune procedure. In this paper we will show how a simple change - not freezing the representation - leads to substantial performance gains across pretext tasks. The improvement was found in all four investigated datasets and across all four pretext tasks and is inversely proportional to amount of labelled data. Moreover the effect is present whether the pretext task is carried on the Capture24 dataset or directly in unlabelled data of the target dataset.

Abstract: We study an instance of online non-parametric classification in the realizable setting. In particular, we consider the classical 1-nearest neighbor algorithm, and show that it achieves sublinear regret - that is, a vanishing mistake rate - against dominated or smoothed adversaries in the realizable setting.

Abstract: The characterization of the functions spaces explored by neural networks (NNs) is an important aspect of deep learning theory. In this work, we view a multi-layer NN with arbitrary width as defining a particular hierarchy of reproducing kernel Hilbert spaces (RKHSs), named a Neural Hilbert Ladder (NHL). This allows us to define a function space and a complexity measure that generalize prior results for shallow NNs, and we then examine their theoretical properties and implications in several aspects. First, we prove a correspondence between functions expressed by L-layer NNs and those belonging to L-level NHLs. Second, we prove generalization guarantees for learning an NHL with the complexity measure controlled. Third, corresponding to the training of multi-layer NNs in the infinite-width mean-field limit, we derive an evolution of the NHL characterized as the dynamics of multiple random fields. Fourth, we show examples of depth separation in NHLs under ReLU and quadratic activation functions. Finally, we complement the theory with numerical results to illustrate the learning of RKHS in NN training.

Abstract: Graph neural networks are prominent models for representation learning over graphs, where the idea is to iteratively compute representations of nodes of an input graph through a series of transformations in such a way that the learned graph function is isomorphism invariant on graphs, which makes the learned representations graph invariants. On the other hand, it is well-known that graph invariants learned by these class of models are incomplete: there are pairs of non-isomorphic graphs which cannot be distinguished by standard graph neural networks. This is unsurprising given the computational difficulty of graph isomorphism testing on general graphs, but the situation begs to differ for special graph classes, for which efficient graph isomorphism testing algorithms are known, such as planar graphs. The goal of this work is to design architectures for efficiently learning complete invariants of planar graphs. Inspired by the classical planar graph isomorphism algorithm of Hopcroft and Tarjan, we propose PlanE as a framework for planar representation learning. PlanE includes architectures which can learn complete invariants over planar graphs while remaining practically scalable. We empirically validate the strong performance of the resulting model architectures on well-known planar graph benchmarks, achieving multiple state-of-the-art results.

Abstract: The emergence of diffusion models has greatly broadened the scope of high-fidelity image synthesis, resulting in notable advancements in both practical implementation and academic research. With the active adoption of the model in various real-world applications, the need for on-device deployment has grown considerably. However, deploying large diffusion models such as Stable Diffusion with more than one billion parameters to mobile devices poses distinctive challenges due to the limited computational and memory resources, which may vary according to the device. In this paper, we present the challenges and solutions for deploying Stable Diffusion on mobile devices with TensorFlow Lite framework, which supports both iOS and Android devices. The resulting Mobile Stable Diffusion achieves the inference latency of smaller than 7 seconds for a 512x512 image generation on Android devices with mobile GPUs.

Abstract: Recently, a series of papers proposed deep learning-based approaches to sample from unnormalized target densities using controlled diffusion processes. In this work, we identify these approaches as special cases of the Schr\"odinger bridge problem, seeking the most likely stochastic evolution between a given prior distribution and the specified target. We further generalize this framework by introducing a variational formulation based on divergences between path space measures of time-reversed diffusion processes. This abstract perspective leads to practical losses that can be optimized by gradient-based algorithms and includes previous objectives as special cases. At the same time, it allows us to consider divergences other than the reverse Kullback-Leibler divergence that is known to suffer from mode collapse. In particular, we propose the so-called log-variance loss, which exhibits favorable numerical properties and leads to significantly improved performance across all considered approaches.

Abstract: Machine learning (ML) models are often valued by the accuracy of their predictions. However, in some areas of science, the inner workings of models are as relevant as their accuracy. To understand how ML models work internally, the use of interpretability algorithms is the preferred option. Unfortunately, despite the diversity of algorithms available, they often disagree in explaining a model, leading to contradictory explanations. To cope with this issue, consensus functions can be applied once the models have been explained. Nevertheless, the problem is not completely solved because the final result will depend on the selected consensus function and other factors. In this paper, six consensus functions have been evaluated for the explanation of five ML models. The models were previously trained on four synthetic datasets whose internal rules were known in advance. The models were then explained with model-agnostic local and global interpretability algorithms. Finally, consensus was calculated with six different functions, including one developed by the authors. The results demonstrated that the proposed function is fairer than the others and provides more consistent and accurate explanations.

Abstract: We explore the use of uncertainty estimation in the maritime domain, showing the efficacy on toy datasets (CIFAR10) and proving it on an in-house dataset, SHIPS. We present a method joining the intra-class uncertainty achieved using Monte Carlo Dropout, with recent discoveries in the field of outlier detection, to gain more holistic uncertainty measures. We explore the relationship between the introduced uncertainty measures and examine how well they work on CIFAR10 and in a real-life setting. Our work improves the FPR95 by 8% compared to the current highest-performing work when the models are trained without out-of-distribution data. We increase the performance by 77% compared to a vanilla implementation of the Wide ResNet. We release the SHIPS dataset and show the effectiveness of our method by improving the FPR95 by 44.2% with respect to the baseline. Our approach is model agnostic, easy to implement, and often does not require model retraining.

Abstract: Principal component regression (PCR) is a popular technique for fixed-design error-in-variables regression, a generalization of the linear regression setting in which the observed covariates are corrupted with random noise. We provide the first time-uniform finite sample guarantees for online (regularized) PCR whenever data is collected adaptively. Since the proof techniques for analyzing PCR in the fixed design setting do not readily extend to the online setting, our results rely on adapting tools from modern martingale concentration to the error-in-variables setting. As an application of our bounds, we provide a framework for experiment design in panel data settings when interventions are assigned adaptively. Our framework may be thought of as a generalization of the synthetic control and synthetic interventions frameworks, where data is collected via an adaptive intervention assignment policy.

Abstract: A commonly observed pattern in machine learning models is an underprediction of the target feature, with the model's predicted target rate for members of a given category typically being lower than the actual target rate for members of that category in the training set. This underprediction is usually larger for members of minority groups; while income level is underpredicted for both men and women in the 'adult' dataset, for example, the degree of underprediction is significantly higher for women (a minority in that dataset). We propose that this pattern of underprediction for minorities arises as a predictable consequence of statistical inference on small samples. When presented with a new individual for classification, an ML model performs inference not on the entire training set, but on a subset that is in some way similar to the new individual, with sizes of these subsets typically following a power law distribution so that most are small (and with these subsets being necessarily smaller for the minority group). We show that such inference on small samples is subject to systematic and directional statistical bias, and that this bias produces the observed patterns of underprediction seen in ML models. Analysing a standard sklearn decision tree model's predictions on a set of over 70 subsets of the 'adult' and COMPAS datasets, we found that a bias prediction measure based on small-sample inference had a significant positive correlations (0.56 and 0.85) with the observed underprediction rate for these subsets.

Abstract: Alzheimer's disease (AD) is a neurodegenerative disorder that is beginning with amyloidosis, followed by neuronal loss and deterioration in structure, function, and cognition. The accumulation of amyloid-beta in the brain, measured through 18F-florbetapir (AV45) positron emission tomography (PET) imaging, has been widely used for early diagnosis of AD. However, the relationship between amyloid-beta accumulation and AD pathophysiology remains unclear, and causal inference approaches are needed to uncover how amyloid-beta levels can impact AD development. In this paper, we propose a graph varying coefficient neural network (GVCNet) for estimating the individual treatment effect with continuous treatment levels using a graph convolutional neural network. We highlight the potential of causal inference approaches, including GVCNet, for measuring the regional causal connections between amyloid-beta accumulation and AD pathophysiology, which may serve as a robust tool for early diagnosis and tailored care.

Abstract: Data economy relies on data-driven systems and complex machine learning applications are fueled by them. Unfortunately, however, machine learning models are exposed to fraudulent activities and adversarial attacks, which threaten their security and trustworthiness. In the last decade or so, the research interest on adversarial machine learning has grown significantly, revealing how learning applications could be severely impacted by effective attacks. Although early results of adversarial machine learning indicate the huge potential of the approach to specific domains such as image processing, still there is a gap in both the research literature and practice regarding how to generalize adversarial techniques in other domains and applications. Fraud detection is a critical defense mechanism for data economy, as it is for other applications as well, which poses several challenges for machine learning. In this work, we describe how attacks against fraud detection systems differ from other applications of adversarial machine learning, and propose a number of interesting directions to bridge this gap.

Abstract: Computer simulations, especially of complex phenomena, can be expensive, requiring high-performance computing resources. Often, to understand a phenomenon, multiple simulations are run, each with a different set of simulation input parameters. These data are then used to create an interpolant, or surrogate, relating the simulation outputs to the corresponding inputs. When the inputs and outputs are scalars, a simple machine learning model can suffice. However, when the simulation outputs are vector valued, available at locations in two or three spatial dimensions, often with a temporal component, creating a surrogate is more challenging. In this report, we use a two-dimensional problem of a jet interacting with high explosives to understand how we can build high-quality surrogates. The characteristics of our data set are unique - the vector-valued outputs from each simulation are available at over two million spatial locations; each simulation is run for a relatively small number of time steps; the size of the computational domain varies with each simulation; and resource constraints limit the number of simulations we can run. We show how we analyze these extremely large data-sets, set the parameters for the algorithms used in the analysis, and use simple ways to improve the accuracy of the spatio-temporal surrogates without substantially increasing the number of simulations required.

Abstract: Building an accurate surrogate model for the spatio-temporal outputs of a computer simulation is a challenging task. A simple approach to improve the accuracy of the surrogate is to cluster the outputs based on similarity and build a separate surrogate model for each cluster. This clustering is relatively straightforward when the output at each time step is of moderate size. However, when the spatial domain is represented by a large number of grid points, numbering in the millions, the clustering of the data becomes more challenging. In this report, we consider output data from simulations of a jet interacting with high explosives. These data are available on spatial domains of different sizes, at grid points that vary in their spatial coordinates, and in a format that distributes the output across multiple files at each time step of the simulation. We first describe how we bring these data into a consistent format prior to clustering. Borrowing the idea of random projections from data mining, we reduce the dimension of our data by a factor of thousand, making it possible to use the iterative k-means method for clustering. We show how we can use the randomness of both the random projections, and the choice of initial centroids in k-means clustering, to determine the number of clusters in our data set. Our approach makes clustering of extremely high dimensional data tractable, generating meaningful cluster assignments for our problem, despite the approximation introduced in the random projections.