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We introduce a metric for evaluating the robustness of a classifier, with particular attention to adversarial perturbations, in terms of expected functionality with respect to possible adversarial perturbations. A classifier is assumed to be non-functional (that is, has a functionality of zero) with respect to a perturbation bound if a conventional measure of performance, such as classification accuracy, is less than a minimally viable threshold when the classifier is tested on examples from that perturbation bound. Defining robustness in terms of an expected value is motivated by a domain general approach to robustness quantification.

It is often useful to perform integration over learned functions represented by neural networks. However, this integration is usually performed numerically, as analytical integration over learned functions (especially neural networks) is generally viewed as intractable. In this work, we present a method for representing the analytical integral of a learned function $f$. This allows the exact integral of a neural network to be computed, and enables constrained neural networks to be parametrised by applying constraints directly to the integral. Crucially, we also introduce a method to constrain $f$ to be positive, a necessary condition for many applications (e.g. probability distributions, distance metrics, etc). Finally, we introduce several applications where our fixed-integral neural network (FINN) can be utilised.

Automatic identification of clinical trials for which a patient is eligible is complicated by the fact that trial eligibility is stated in natural language. A potential solution to this problem is to employ text classification methods for common types of eligibility criteria. In this study, we focus on seven common exclusion criteria in cancer trials: prior malignancy, human immunodeficiency virus, hepatitis B, hepatitis C, psychiatric illness, drug/substance abuse, and autoimmune illness. Our dataset consists of 764 phase III cancer trials with these exclusions annotated at the trial level. We experiment with common transformer models as well as a new pre-trained clinical trial BERT model. Our results demonstrate the feasibility of automatically classifying common exclusion criteria. Additionally, we demonstrate the value of a pre-trained language model specifically for clinical trials, which yields the highest average performance across all criteria.

Obtaining sparse, interpretable representations of observable data is crucial in many machine learning and signal processing tasks. For data representing flows along the edges of a graph, an intuitively interpretable way to obtain such representations is to lift the graph structure to a simplicial complex: The eigenvectors of the associated Hodge-Laplacian, respectively the incidence matrices of the corresponding simplicial complex then induce a Hodge decomposition, which can be used to represent the observed data in terms of gradient, curl, and harmonic flows. In this paper, we generalize this approach to cellular complexes and introduce the cell inference optimization problem, i.e., the problem of augmenting the observed graph by a set of cells, such that the eigenvectors of the associated Hodge Laplacian provide a sparse, interpretable representation of the observed edge flows on the graph. We show that this problem is NP-hard and introduce an efficient approximation algorithm for its solution. Experiments on real-world and synthetic data demonstrate that our algorithm outperforms current state-of-the-art methods while being computationally efficient.

Nonlinear metamaterials with tailored mechanical properties have applications in engineering, medicine, robotics, and beyond. While modeling their macromechanical behavior is challenging in itself, finding structure parameters that lead to ideal approximation of high-level performance goals is a challenging task. In this work, we propose Neural Metamaterial Networks (NMN) -- smooth neural representations that encode the nonlinear mechanics of entire metamaterial families. Given structure parameters as input, NMN return continuously differentiable strain energy density functions, thus guaranteeing conservative forces by construction. Though trained on simulation data, NMN do not inherit the discontinuities resulting from topological changes in finite element meshes. They instead provide a smooth map from parameter to performance space that is fully differentiable and thus well-suited for gradient-based optimization. On this basis, we formulate inverse material design as a nonlinear programming problem that leverages neural networks for both objective functions and constraints. We use this approach to automatically design materials with desired strain-stress curves, prescribed directional stiffness and Poisson ratio profiles. We furthermore conduct ablation studies on network nonlinearities and show the advantages of our approach compared to native-scale optimization.

Deep neural networks have shown impressive performance for image-based disease detection. Performance is commonly evaluated through clinical validation on independent test sets to demonstrate clinically acceptable accuracy. Reporting good performance metrics on test sets, however, is not always a sufficient indication of the generalizability and robustness of an algorithm. In particular, when the test data is drawn from the same distribution as the training data, the iid test set performance can be an unreliable estimate of the accuracy on new data. In this paper, we employ stress testing to assess model robustness and subgroup performance disparities in disease detection models. We design progressive stress testing using five different bidirectional and unidirectional image perturbations with six different severity levels. As a use case, we apply stress tests to measure the robustness of disease detection models for chest X-ray and skin lesion images, and demonstrate the importance of studying class and domain-specific model behaviour. Our experiments indicate that some models may yield more robust and equitable performance than others. We also find that pretraining characteristics play an important role in downstream robustness. We conclude that progressive stress testing is a viable and important tool and should become standard practice in the clinical validation of image-based disease detection models.

Fairness problems in recommender systems often have a complexity in practice that is not adequately captured in simplified research formulations. A social choice formulation of the fairness problem, operating within a multi-agent architecture of fairness concerns, offers a flexible and multi-aspect alternative to fairness-aware recommendation approaches. Leveraging social choice allows for increased generality and the possibility of tapping into well-studied social choice algorithms for resolving the tension between multiple, competing fairness concerns. This paper explores a range of options for choice mechanisms in multi-aspect fairness applications using both real and synthetic data and shows that different classes of choice and allocation mechanisms yield different but consistent fairness / accuracy tradeoffs. We also show that a multi-agent formulation offers flexibility in adapting to user population dynamics.

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.

Analyzing observational data from multiple sources can be useful for increasing statistical power to detect a treatment effect; however, practical constraints such as privacy considerations may restrict individual-level information sharing across data sets. This paper develops federated methods that only utilize summary-level information from heterogeneous data sets. Our federated methods provide doubly-robust point estimates of treatment effects as well as variance estimates. We derive the asymptotic distributions of our federated estimators, which are shown to be asymptotically equivalent to the corresponding estimators from the combined, individual-level data. We show that to achieve these properties, federated methods should be adjusted based on conditions such as whether models are correctly specified and stable across heterogeneous data sets.

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.