Improving the interpretability of GNN predictions through conformal-based graph sparsification

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in solving graph classification tasks. However, most GNN architectures aggregate information from all nodes and edges in a graph, regardless of their relevance to the task at hand, thus hindering the interpretability of their predictions. In contrast to prior work, in this paper we propose a GNN \emph{training} approach that jointly i) finds the most predictive subgraph by removing edges and/or nodes -- -\emph{without making assumptions about the subgraph structure} -- while ii) optimizing the performance of the graph classification task. To that end, we rely on reinforcement learning to solve the resulting bi-level optimization with a reward function based on conformal predictions to account for the current in-training uncertainty of the classifier. Our empirical results on nine different graph classification datasets show that our method competes in performance with baselines while relying on significantly sparser subgraphs, leading to more interpretable GNN-based predictions.

Designing Long-term Group Fair Policies in Dynamical Systems

Neglecting the effect that decisions have on individuals (and thus, on the underlying data distribution) when designing algorithmic decision-making policies may increase inequalities and unfairness in the long term - even if fairness considerations were taken in the policy design process. In this paper, we propose a novel framework for achieving long-term group fairness in dynamical systems, in which current decisions may affect an individual's features in the next step, and thus, future decisions. Specifically, our framework allows us to identify a time-independent policy that converges, if deployed, to the targeted fair stationary state of the system in the long term, independently of the initial data distribution. We model the system dynamics with a time-homogeneous Markov chain and optimize the policy leveraging the Markov chain convergence theorem to ensure unique convergence. We provide examples of different targeted fair states of the system, encompassing a range of long-term goals for society and policymakers. Furthermore, we show how our approach facilitates the evaluation of different long-term targets by examining their impact on the group-conditional population distribution in the long term and how it evolves until convergence.

Causal normalizing flows: from theory to practice

In this work, we deepen on the use of normalizing flows for causal reasoning. Specifically, we first leverage recent results on non-linear ICA to show that causal models are identifiable from observational data given a causal ordering, and thus can be recovered using autoregressive normalizing flows (NFs). Second, we analyze different design and learning choices for causal normalizing flows to capture the underlying causal data-generating process. Third, we describe how to implement the do-operator in causal NFs, and thus, how to answer interventional and counterfactual questions. Finally, in our experiments, we validate our design and training choices through a comprehensive ablation study; compare causal NFs to other approaches for approximating causal models; and empirically demonstrate that causal NFs can be used to address real-world problems, where the presence of mixed discrete-continuous data and partial knowledge on the causal graph is the norm. The code for this work can be found at https://github.com/psanch21/causal-flows.

Variational Mixture of HyperGenerators for Learning Distributions Over Functions

Recent approaches build on implicit neural representations (INRs) to propose generative models over function spaces. However, they are computationally intensive when dealing with inference tasks, such as missing data imputation, or directly cannot tackle them. In this work, we propose a novel deep generative model, named VAMoH. VAMoH combines the capabilities of modeling continuous functions using INRs and the inference capabilities of Variational Autoencoders (VAEs). In addition, VAMoH relies on a normalizing flow to define the prior, and a mixture of hypernetworks to parametrize the data log-likelihood. This gives VAMoH a high expressive capability and interpretability. Through experiments on a diverse range of data types, such as images, voxels, and climate data, we show that VAMoH can effectively learn rich distributions over continuous functions. Furthermore, it can perform inference-related tasks, such as conditional super-resolution generation and in-painting, as well or better than previous approaches, while being less computationally demanding.

Learnable Graph Convolutional Attention Networks

Existing Graph Neural Networks (GNNs) compute the message exchange between nodes by either aggregating uniformly (convolving) the features of all the neighboring nodes, or by applying a non-uniform score (attending) to the features. Recent works have shown the strengths and weaknesses of the resulting GNN architectures, respectively, GCNs and GATs. In this work, we aim at exploiting the strengths of both approaches to their full extent. To this end, we first introduce the graph convolutional attention layer (CAT), which relies on convolutions to compute the attention scores. Unfortunately, as in the case of GCNs and GATs, we show that there exists no clear winner between the three (neither theoretically nor in practice) as their performance directly depends on the nature of the data (i.e., of the graph and features). This result brings us to the main contribution of our work, the learnable graph convolutional attention network (L-CAT): a GNN architecture that automatically interpolates between GCN, GAT and CAT in each layer, by adding only two scalar parameters. Our results demonstrate that L-CAT is able to efficiently combine different GNN layers along the network, outperforming competing methods in a wide range of datasets, and resulting in a more robust model that reduces the need of cross-validating.

Mitigating Modality Collapse in Multimodal VAEs via Impartial Optimization

A number of variational autoencoders (VAEs) have recently emerged with the aim of modeling multimodal data, e.g., to jointly model images and their corresponding captions. Still, multimodal VAEs tend to focus solely on a subset of the modalities, e.g., by fitting the image while neglecting the caption. We refer to this limitation as modality collapse. In this work, we argue that this effect is a consequence of conflicting gradients during multimodal VAE training. We show how to detect the sub-graphs in the computational graphs where gradients conflict (impartiality blocks), as well as how to leverage existing gradient-conflict solutions from multitask learning to mitigate modality collapse. That is, to ensure impartial optimization across modalities. We apply our training framework to several multimodal VAE models, losses and datasets from the literature, and empirically show that our framework significantly improves the reconstruction performance, conditional generation, and coherence of the latent space across modalities.

Don't Throw it Away! The Utility of Unlabeled Data in Fair Decision Making

Decision making algorithms, in practice, are often trained on data that exhibits a variety of biases. Decision-makers often aim to take decisions based on some ground-truth target that is assumed or expected to be unbiased, i.e., equally distributed across socially salient groups. In many practical settings, the ground-truth cannot be directly observed, and instead, we have to rely on a biased proxy measure of the ground-truth, i.e., biased labels, in the data. In addition, data is often selectively labeled, i.e., even the biased labels are only observed for a small fraction of the data that received a positive decision. To overcome label and selection biases, recent work proposes to learn stochastic, exploring decision policies via i) online training of new policies at each time-step and ii) enforcing fairness as a constraint on performance. However, the existing approach uses only labeled data, disregarding a large amount of unlabeled data, and thereby suffers from high instability and variance in the learned decision policies at different times. In this paper, we propose a novel method based on a variational autoencoder for practical fair decision-making. Our method learns an unbiased data representation leveraging both labeled and unlabeled data and uses the representations to learn a policy in an online process. Using synthetic data, we empirically validate that our method converges to the optimal (fair) policy according to the ground-truth with low variance. In real-world experiments, we further show that our training approach not only offers a more stable learning process but also yields policies with higher fairness as well as utility than previous approaches.

VACA: Design of Variational Graph Autoencoders for Interventional and Counterfactual Queries

In this paper, we introduce VACA, a novel class of variational graph autoencoders for causal inference in the absence of hidden confounders, when only observational data and the causal graph are available. Without making any parametric assumptions, VACA mimics the necessary properties of a Structural Causal Model (SCM) to provide a flexible and practical framework for approximating interventions (do-operator) and abduction-action-prediction steps. As a result, and as shown by our empirical results, VACA accurately approximates the interventional and counterfactual distributions on diverse SCMs. Finally, we apply VACA to evaluate counterfactual fairness in fair classification problems, as well as to learn fair classifiers without compromising performance.

Rotograd: Dynamic Gradient Homogenization for Multi-Task Learning

While multi-task learning (MTL) has been successfully applied in several domains, it still triggers challenges. As a consequence of negative transfer, simultaneously learning several tasks can lead to unexpectedly poor results. A key factor contributing to this undesirable behavior is the problem of conflicting gradients. In this paper, we propose a novel approach for MTL, Rotograd, which homogenizes the gradient directions across all tasks by rotating their shared representation. Our algorithm is formalized as a Stackelberg game, which allows us to provide stability guarantees. Rotograd can be transparently combined with task-weighting approaches (e.g., GradNorm) to mitigate negative transfer, resulting in a robust learning process. Thorough empirical evaluation on several architectures (e.g., ResNet) and datasets (e.g., CIFAR) verifies our theoretical results, and shows that Rotograd outperforms previous approaches. A Pytorch implementation can be found in https://github.com/adrianjav/rotograd .

A Ranking Approach to Fair Classification

Algorithmic decision systems are increasingly used in areas such as hiring, school admission, or loan approval. Typically, these systems rely on labeled data for training a classification model. However, in many scenarios, ground-truth labels are unavailable, and instead we have only access to imperfect labels as the result of (potentially biased) human-made decisions. Despite being imperfect, historical decisions often contain some useful information on the unobserved true labels. In this paper, we focus on scenarios where only imperfect labels are available and propose a new fair ranking-based decision system, as an alternative to traditional classification algorithms. Our approach is both intuitive and easy to implement, and thus particularly suitable for adoption in real-world settings. More in detail, we introduce a distance-based decision criterion, which incorporates useful information from historical decisions and accounts for unwanted correlation between protected and legitimate features. Through extensive experiments on synthetic and real-world data, we show that our method is fair, as it a) assigns the desirable outcome to the most qualified individuals, and b) removes the effect of stereotypes in decision-making, thereby outperforming traditional classification algorithms. Additionally, we are able to show theoretically that our method is consistent with a prominent concept of individual fairness which states that "similar individuals should be treated similarly."