We introduce SignNet and BasisNet -- new neural architectures that are invariant to two key symmetries displayed by eigenvectors: (i) sign flips, since if $v$ is an eigenvector then so is $-v$; and (ii) more general basis symmetries, which occur in higher dimensional eigenspaces with infinitely many choices of basis eigenvectors. We prove that under certain conditions our networks are universal, i.e., they can approximate any continuous function of eigenvectors with the desired invariances. When used with Laplacian eigenvectors, our networks are provably more expressive than existing spectral methods on graphs; for instance, they subsume all spectral graph convolutions, certain spectral graph invariants, and previously proposed graph positional encodings as special cases. Experiments show that our networks significantly outperform existing baselines on molecular graph regression, learning expressive graph representations, and learning neural fields on triangle meshes. Our code is available at https://github.com/cptq/SignNet-BasisNet .

Black-box models, such as deep neural networks, exhibit superior predictive performances, but understanding their behavior is notoriously difficult. Many explainable artificial intelligence methods have been proposed to reveal the decision-making processes of black box models. However, their applications in high-stakes domains remain limited. Recently proposed neural additive models (NAM) have achieved state-of-the-art interpretable machine learning. NAM can provide straightforward interpretations with slight performance sacrifices compared with multi-layer perceptron. However, NAM can only model 1$^{\text{st}}$-order feature interactions; thus, it cannot capture the co-relationships between input features. To overcome this problem, we propose a novel interpretable machine learning method called higher-order neural additive models (HONAM) and a feature interaction method for high interpretability. HONAM can model arbitrary orders of feature interactions. Therefore, it can provide the high predictive performance and interpretability that high-stakes domains need. In addition, we propose a novel hidden unit to effectively learn sharp-shape functions. We conducted experiments using various real-world datasets to examine the effectiveness of HONAM. Furthermore, we demonstrate that HONAM can achieve fair AI with a slight performance sacrifice. The source code for HONAM is publicly available.

Comparing unpaired samples of a distribution or population taken at different points in time is a fundamental task in many application domains where measuring populations is destructive and cannot be done repeatedly on the same sample, such as in single-cell biology. Optimal transport (OT) can solve this challenge by learning an optimal coupling of samples across distributions from unpaired data. However, the usual formulation of OT assumes conservation of mass, which is violated in unbalanced scenarios in which the population size changes (e.g., cell proliferation or death) between measurements. In this work, we introduce NubOT, a neural unbalanced OT formulation that relies on the formalism of semi-couplings to account for creation and destruction of mass. To estimate such semi-couplings and generalize out-of-sample, we derive an efficient parameterization based on neural optimal transport maps and propose a novel algorithmic scheme through a cycle-consistent training procedure. We apply our method to the challenging task of forecasting heterogeneous responses of multiple cancer cell lines to various drugs, where we observe that by accurately modeling cell proliferation and death, our method yields notable improvements over previous neural optimal transport methods.

We consider contextual bandits with knapsacks, with an underlying structure between rewards generated and cost vectors suffered. We do so motivated by sales with commercial discounts. At each round, given the stochastic i.i.d.\ context $\mathbf{x}_t$ and the arm picked $a_t$ (corresponding, e.g., to a discount level), a customer conversion may be obtained, in which case a reward $r(a,\mathbf{x}_t)$ is gained and vector costs $c(a_t,\mathbf{x}_t)$ are suffered (corresponding, e.g., to losses of earnings). Otherwise, in the absence of a conversion, the reward and costs are null. The reward and costs achieved are thus coupled through the binary variable measuring conversion or the absence thereof. This underlying structure between rewards and costs is different from the linear structures considered by Agrawal and Devanur [2016] (but we show that the techniques introduced in the present article may also be applied to the case of these linear structures). The adaptive policies exhibited solve at each round a linear program based on upper-confidence estimates of the probabilities of conversion given $a$ and $\mathbf{x}$. This kind of policy is most natural and achieves a regret bound of the typical order (OPT/$B$) $\sqrt{T}$, where $B$ is the total budget allowed, OPT is the optimal expected reward achievable by a static policy, and $T$ is the number of rounds.

Continual learning aims to train a model incre-mentally on a sequence of tasks without forgetting previous knowledge. Although continual learning has been widely studied in computer vision, its application to Vision+Language tasks is not that straightforward, as settings can be parameterized in multiple ways according to their input modalities. In this paper, we present a detailed study of how different settings affect performance for Visual Question Answering. We first propose three plausible task formulations and demonstrate their impact on the performance of continual learning algorithms. We break down several factors of task similarity, showing that performance and sensitivity to task order highly depend on the shift of the output distribution. We also investigate the potential of pretrained models and compare the robustness of transformer models with different visual embeddings. Finally, we provide an analysis interpreting model representations and their impact on forgetting. Our results highlight the importance of stabilizing visual representations in deeper layers.

Dedicated neural network (NN) architectures have been designed to handle specific data types (such as CNN for images or RNN for text), which ranks them among state-of-the-art methods for dealing with these data. Unfortunately, no architecture has been found for dealing with tabular data yet, for which tree ensemble methods (tree boosting, random forests) usually show the best predictive performances. In this work, we propose a new sparse initialization technique for (potentially deep) multilayer perceptrons (MLP): we first train a tree-based procedure to detect feature interactions and use the resulting information to initialize the network, which is subsequently trained via standard stochastic gradient strategies. Numerical experiments on several tabular data sets show that this new, simple and easy-to-use method is a solid concurrent, both in terms of generalization capacity and computation time, to default MLP initialization and even to existing complex deep learning solutions. In fact, this wise MLP initialization raises the resulting NN methods to the level of a valid competitor to gradient boosting when dealing with tabular data. Besides, such initializations are able to preserve the sparsity of weights introduced in the first layers of the network through training. This fact suggests that this new initializer operates an implicit regularization during the NN training, and emphasizes that the first layers act as a sparse feature extractor (as for convolutional layers in CNN).

In this work we provide an analysis of the distribution of the post-adaptation parameters of Gradient-Based Meta-Learning (GBML) methods. Previous work has noticed how, for the case of imageclassification, this adaptation only takes place on the last layers of the network. We propose the more general notion that parameters are updated over a low-dimensional subspace of the same dimensionality as the task-space and show that this Figure 1: The space of task-adapted parameters for a sine holds for regression as well. Furthermore, the regression task embedded in two-dimensional space. The induced subspace structure provides a method to polar-coordinate structure of the task is preserved in the estimate the intrinsic dimension of the space of space of task-adapted parameters.

Though successful, federated learning presents new challenges for machine learning, especially when the issue of data heterogeneity, also known as Non-IID data, arises. To cope with the statistical heterogeneity, previous works incorporated a proximal term in local optimization or modified the model aggregation scheme at the server side or advocated clustered federated learning approaches where the central server groups agent population into clusters with jointly trainable data distributions to take the advantage of a certain level of personalization. While effective, they lack a deep elaboration on what kind of data heterogeneity and how the data heterogeneity impacts the accuracy performance of the participating clients. In contrast to many of the prior federated learning approaches, we demonstrate not only the issue of data heterogeneity in current setups is not necessarily a problem but also in fact it can be beneficial for the FL participants. Our observations are intuitive: (1) Dissimilar labels of clients (label skew) are not necessarily considered data heterogeneity, and (2) the principal angle between the agents' data subspaces spanned by their corresponding principal vectors of data is a better estimate of the data heterogeneity.

Human decision making is well known to be imperfect and the ability to analyse such processes individually is crucial when attempting to aid or improve a decision-maker's ability to perform a task, e.g. to alert them to potential biases or oversights on their part. To do so, it is necessary to develop interpretable representations of how agents make decisions and how this process changes over time as the agent learns online in reaction to the accrued experience. To then understand the decision-making processes underlying a set of observed trajectories, we cast the policy inference problem as the inverse to this online learning problem. By interpreting actions within a potential outcomes framework, we introduce a meaningful mapping based on agents choosing an action they believe to have the greatest treatment effect. We introduce a practical algorithm for retrospectively estimating such perceived effects, alongside the process through which agents update them, using a novel architecture built upon an expressive family of deep state-space models. Through application to the analysis of UNOS organ donation acceptance decisions, we demonstrate that our approach can bring valuable insights into the factors that govern decision processes and how they change over time.

This paper reviews the entire engineering process of trustworthy Machine Learning (ML) algorithms designed to equip critical systems with advanced analytics and decision functions. We start from the fundamental principles of ML and describe the core elements conditioning its trust, particularly through its design: namely domain specification, data engineering, design of the ML algorithms, their implementation, evaluation and deployment. The latter components are organized in an unique framework for the design of trusted ML systems.