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Spurious correlations occur when a model learns unreliable features from the data and are a well-known drawback of data-driven learning. Although there are several algorithms proposed to mitigate it, we are yet to jointly derive the indicators of spurious correlations. As a result, the solutions built upon standalone hypotheses fail to beat simple ERM baselines. We collect some of the commonly studied hypotheses behind the occurrence of spurious correlations and investigate their influence on standard ERM baselines using synthetic datasets generated from causal graphs. Subsequently, we observe patterns connecting these hypotheses and model design choices.

Despite the promising results of machine learning models in malware detection, they face the problem of concept drift due to malware constant evolution. This leads to a decline in performance over time, as the data distribution of the new files differs from the training one, requiring regular model update. In this work, we propose a model-agnostic protocol to improve a baseline neural network to handle with the drift problem. We show the importance of feature reduction and training with the most recent validation set possible, and propose a loss function named Drift-Resilient Binary Cross-Entropy, an improvement to the classical Binary Cross-Entropy more effective against drift. We train our model on the EMBER dataset (2018) and evaluate it on a dataset of recent malicious files, collected between 2020 and 2023. Our improved model shows promising results, detecting 15.2% more malware than a baseline model.

Computational simulation is increasingly relied upon for high-consequence engineering decisions, and a foundational element to solid mechanics simulations, such as finite element analysis (FEA), is a credible constitutive or material model. Calibration of these complex models is an essential step; however, the selection, calibration and validation of material models is often a discrete, multi-stage process that is decoupled from material characterization activities, which means the data collected does not always align with the data that is needed. To address this issue, an integrated workflow for delivering an enhanced characterization and calibration procedure (Interlaced Characterization and Calibration (ICC)) is introduced. This framework leverages Bayesian optimal experimental design (BOED) to select the optimal load path for a cruciform specimen in order to collect the most informative data for model calibration. The critical first piece of algorithm development is to demonstrate the active experimental design for a fast model with simulated data. For this demonstration, a material point simulator that models a plane stress elastoplastic material subject to bi-axial loading was chosen. The ICC framework is demonstrated on two exemplar problems in which BOED is used to determine which load step to take, e.g., in which direction to increment the strain, at each iteration of the characterization and calibration cycle. Calibration results from data obtained by adaptively selecting the load path within the ICC algorithm are compared to results from data generated under two naive static load paths that were chosen a priori based on human intuition. In these exemplar problems, data generated in an adaptive setting resulted in calibrated model parameters with reduced measures of uncertainty compared to the static settings.

Developing effective Multi-Agent Systems (MAS) is critical for many applications requiring collaboration and coordination with humans. Despite the rapid advance of Multi-Agent Deep Reinforcement Learning (MADRL) in cooperative MAS, one major challenge is the simultaneous learning and interaction of independent agents in dynamic environments in the presence of stochastic rewards. State-of-the-art MADRL models struggle to perform well in Coordinated Multi-agent Object Transportation Problems (CMOTPs), wherein agents must coordinate with each other and learn from stochastic rewards. In contrast, humans often learn rapidly to adapt to nonstationary environments that require coordination among people. In this paper, motivated by the demonstrated ability of cognitive models based on Instance-Based Learning Theory (IBLT) to capture human decisions in many dynamic decision making tasks, we propose three variants of Multi-Agent IBL models (MAIBL). The idea of these MAIBL algorithms is to combine the cognitive mechanisms of IBLT and the techniques of MADRL models to deal with coordination MAS in stochastic environments from the perspective of independent learners. We demonstrate that the MAIBL models exhibit faster learning and achieve better coordination in a dynamic CMOTP task with various settings of stochastic rewards compared to current MADRL models. We discuss the benefits of integrating cognitive insights into MADRL models.

Deep learning-based surrogate models have been widely applied in geological carbon storage (GCS) problems to accelerate the prediction of reservoir pressure and CO2 plume migration. Large amounts of data from physics-based numerical simulators are required to train a model to accurately predict the complex physical behaviors associated with this process. In practice, the available training data are always limited in large-scale 3D problems due to the high computational cost. Therefore, we propose to use a multi-fidelity Fourier Neural Operator to solve large-scale GCS problems with more affordable multi-fidelity training datasets. The Fourier Neural Operator has a desirable grid-invariant property, which simplifies the transfer learning procedure between datasets with different discretization. We first test the model efficacy on a GCS reservoir model being discretized into 110k grid cells. The multi-fidelity model can predict with accuracy comparable to a high-fidelity model trained with the same amount of high-fidelity data with 81% less data generation costs. We further test the generalizability of the multi-fidelity model on a same reservoir model with a finer discretization of 1 million grid cells. This case was made more challenging by employing high-fidelity and low-fidelity datasets generated by different geostatistical models and reservoir simulators. We observe that the multi-fidelity FNO model can predict pressure fields with reasonable accuracy even when the high-fidelity data are extremely limited.

As responsible AI gains importance in machine learning algorithms, properties such as fairness, adversarial robustness, and causality have received considerable attention in recent years. However, despite their individual significance, there remains a critical gap in simultaneously exploring and integrating these properties. In this paper, we propose a novel approach that examines the relationship between individual fairness, adversarial robustness, and structural causal models in heterogeneous data spaces, particularly when dealing with discrete sensitive attributes. We use causal structural models and sensitive attributes to create a fair metric and apply it to measure semantic similarity among individuals. By introducing a novel causal adversarial perturbation and applying adversarial training, we create a new regularizer that combines individual fairness, causality, and robustness in the classifier. Our method is evaluated on both real-world and synthetic datasets, demonstrating its effectiveness in achieving an accurate classifier that simultaneously exhibits fairness, adversarial robustness, and causal awareness.

The adaptive processing of structured data is a long-standing research topic in machine learning that investigates how to automatically learn a mapping from a structured input to outputs of various nature. Recently, there has been an increasing interest in the adaptive processing of graphs, which led to the development of different neural network-based methodologies. In this thesis, we take a different route and develop a Bayesian Deep Learning framework for graph learning. The dissertation begins with a review of the principles over which most of the methods in the field are built, followed by a study on graph classification reproducibility issues. We then proceed to bridge the basic ideas of deep learning for graphs with the Bayesian world, by building our deep architectures in an incremental fashion. This framework allows us to consider graphs with discrete and continuous edge features, producing unsupervised embeddings rich enough to reach the state of the art on several classification tasks. Our approach is also amenable to a Bayesian nonparametric extension that automatizes the choice of almost all model's hyper-parameters. Two real-world applications demonstrate the efficacy of deep learning for graphs. The first concerns the prediction of information-theoretic quantities for molecular simulations with supervised neural models. After that, we exploit our Bayesian models to solve a malware-classification task while being robust to intra-procedural code obfuscation techniques. We conclude the dissertation with an attempt to blend the best of the neural and Bayesian worlds together. The resulting hybrid model is able to predict multimodal distributions conditioned on input graphs, with the consequent ability to model stochasticity and uncertainty better than most works. Overall, we aim to provide a Bayesian perspective into the articulated research field of deep learning for graphs.

Causality can be described in terms of a structural causal model (SCM) that carries information on the variables of interest and their mechanistic relations. For most processes of interest the underlying SCM will only be partially observable, thus causal inference tries to leverage any exposed information. Graph neural networks (GNN) as universal approximators on structured input pose a viable candidate for causal learning, suggesting a tighter integration with SCM. To this effect we present a theoretical analysis from first principles that establishes a novel connection between GNN and SCM while providing an extended view on general neural-causal models. We then establish a new model class for GNN-based causal inference that is necessary and sufficient for causal effect identification. Our empirical illustration on simulations and standard benchmarks validate our theoretical proofs.

Data augmentation, the artificial creation of training data for machine learning by transformations, is a widely studied research field across machine learning disciplines. While it is useful for increasing the generalization capabilities of a model, it can also address many other challenges and problems, from overcoming a limited amount of training data over regularizing the objective to limiting the amount data used to protect privacy. Based on a precise description of the goals and applications of data augmentation (C1) and a taxonomy for existing works (C2), this survey is concerned with data augmentation methods for textual classification and aims to achieve a concise and comprehensive overview for researchers and practitioners (C3). Derived from the taxonomy, we divided more than 100 methods into 12 different groupings and provide state-of-the-art references expounding which methods are highly promising (C4). Finally, research perspectives that may constitute a building block for future work are given (C5).

Data augmentation has been widely used to improve generalizability of machine learning models. However, comparatively little work studies data augmentation for graphs. This is largely due to the complex, non-Euclidean structure of graphs, which limits possible manipulation operations. Augmentation operations commonly used in vision and language have no analogs for graphs. Our work studies graph data augmentation for graph neural networks (GNNs) in the context of improving semi-supervised node-classification. We discuss practical and theoretical motivations, considerations and strategies for graph data augmentation. Our work shows that neural edge predictors can effectively encode class-homophilic structure to promote intra-class edges and demote inter-class edges in given graph structure, and our main contribution introduces the GAug graph data augmentation framework, which leverages these insights to improve performance in GNN-based node classification via edge prediction. Extensive experiments on multiple benchmarks show that augmentation via GAug improves performance across GNN architectures and datasets.