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In practical applications, data is used to make decisions in two steps: estimation and optimization. First, a machine learning model estimates parameters for a structural model relating decisions to outcomes. Second, a decision is chosen to optimize the structural model's predicted outcome as if its parameters were correctly estimated. Due to its flexibility and simple implementation, this ``estimate-then-optimize'' approach is often used for data-driven decision-making. Errors in the estimation step can lead estimate-then-optimize to sub-optimal decisions that result in regret, i.e., a difference in value between the decision made and the best decision available with knowledge of the structural model's parameters. We provide a novel bound on this regret for smooth and unconstrained optimization problems. Using this bound, in settings where estimated parameters are linear transformations of sub-Gaussian random vectors, we provide a general procedure for experimental design to minimize the regret resulting from estimate-then-optimize. We demonstrate our approach on simple examples and a pandemic control application.

Learned regularization for MRI reconstruction can provide complex data-driven priors to inverse problems while still retaining the control and insight of a variational regularization method. Moreover, unsupervised learning, without paired training data, allows the learned regularizer to remain flexible to changes in the forward problem such as noise level, sampling pattern or coil sensitivities. One such approach uses generative models, trained on ground-truth images, as priors for inverse problems, penalizing reconstructions far from images the generator can produce. In this work, we utilize variational autoencoders (VAEs) that generate not only an image but also a covariance uncertainty matrix for each image. The covariance can model changing uncertainty dependencies caused by structure in the image, such as edges or objects, and provides a new distance metric from the manifold of learned images. We demonstrate these novel generative regularizers on radially sub-sampled MRI knee measurements from the fastMRI dataset and compare them to other unlearned, unsupervised and supervised methods. Our results show that the proposed method is competitive with other state-of-the-art methods and behaves consistently with changing sampling patterns and noise levels.

Graph Neural Networks (GNNs) have become a prominent approach to machine learning with graphs and have been increasingly applied in a multitude of domains. Nevertheless, since most existing GNN models are based on flat message-passing mechanisms, two limitations need to be tackled: (i) they are costly in encoding long-range information spanning the graph structure; (ii) they are failing to encode features in the high-order neighbourhood in the graphs as they only perform information aggregation across the observed edges in the original graph. To deal with these two issues, we propose a novel Hierarchical Message-passing Graph Neural Networks framework. The key idea is generating a hierarchical structure that re-organises all nodes in a flat graph into multi-level super graphs, along with innovative intra- and inter-level propagation manners. The derived hierarchy creates shortcuts connecting far-away nodes so that informative long-range interactions can be efficiently accessed via message passing and incorporates meso- and macro-level semantics into the learned node representations. We present the first model to implement this framework, termed Hierarchical Community-aware Graph Neural Network (HC-GNN), with the assistance of a hierarchical community detection algorithm. The theoretical analysis illustrates HC-GNN's remarkable capacity in capturing long-range information without introducing heavy additional computation complexity. Empirical experiments conducted on 9 datasets under transductive, inductive, and few-shot settings exhibit that HC-GNN can outperform state-of-the-art GNN models in network analysis tasks, including node classification, link prediction, and community detection. Moreover, the model analysis further demonstrates HC-GNN's robustness facing graph sparsity and the flexibility in incorporating different GNN encoders.

We develop a theoretical framework for the analysis of oblique decision trees, where the splits at each decision node occur at linear combinations of the covariates (as opposed to conventional tree constructions that force axis-aligned splits involving only a single covariate). While this methodology has garnered significant attention from the computer science and optimization communities since the mid-80s, the advantages they offer over their axis-aligned counterparts remain only empirically justified, and explanations for their success are largely based on heuristics. Filling this long-standing gap between theory and practice, we show that oblique regression trees (constructed by recursively minimizing squared error) satisfy a type of oracle inequality and can adapt to a rich library of regression models consisting of linear combinations of ridge functions and their limit points. This provides a quantitative baseline to compare and contrast decision trees with other less interpretable methods, such as projection pursuit regression and neural networks, which target similar model forms. Contrary to popular belief, one need not always trade-off interpretability with accuracy. Specifically, we show that, under suitable conditions, oblique decision trees achieve similar predictive accuracy as neural networks for the same library of regression models. To address the combinatorial complexity of finding the optimal splitting hyperplane at each decision node, our proposed theoretical framework can accommodate many existing computational tools in the literature. Our results rely on (arguably surprising) connections between recursive adaptive partitioning and sequential greedy approximation algorithms for convex optimization problems (e.g., orthogonal greedy algorithms), which may be of independent theoretical interest.

Spatially inhomogeneous functions, which may be smooth in some regions and rough in other regions, are modelled naturally in a Bayesian manner using so-called Besov priors which are given by random wavelet expansions with Laplace-distributed coefficients. This paper studies theoretical guarantees for such prior measures - specifically, we examine their frequentist posterior contraction rates in the setting of non-linear inverse problems with Gaussian white noise. Our results are first derived under a general local Lipschitz assumption on the forward map. We then verify the assumption for two non-linear inverse problems arising from elliptic partial differential equations, the Darcy flow model from geophysics as well as a model for the Schr\"odinger equation appearing in tomography. In the course of the proofs, we also obtain novel concentration inequalities for penalized least squares estimators with $\ell^1$ wavelet penalty, which have a natural interpretation as maximum a posteriori (MAP) estimators. The true parameter is assumed to belong to some spatially inhomogeneous Besov class $B^{\alpha}_{11}$, $\alpha>0$. In a setting with direct observations, we complement these upper bounds with a lower bound on the rate of contraction for arbitrary Gaussian priors. An immediate consequence of our results is that while Laplace priors can achieve minimax-optimal rates over $B^{\alpha}_{11}$-classes, Gaussian priors are limited to a (by a polynomial factor) slower contraction rate. This gives information-theoretical justification for the intuition that Laplace priors are more compatible with $\ell^1$ regularity structure in the underlying parameter.

Causal discovery (CD) from time-varying data is important in neuroscience, medicine, and machine learning. Techniques for CD include randomized experiments which are generally unbiased but expensive. It also includes algorithms like regression, matching, and Granger causality, which are only correct under strong assumptions made by human designers. However, as we found in other areas of machine learning, humans are usually not quite right and human expertise is usually outperformed by data-driven approaches. Here we test if we can improve causal discovery in a data-driven way. We take a perturbable system with a large number of causal components (transistors), the MOS 6502 processor, acquire the causal ground truth, and learn the causal discovery procedure represented as a neural network. We find that this procedure far outperforms human-designed causal discovery procedures, such as Mutual Information, LiNGAM, and Granger Causality both on MOS 6502 processor and the NetSim dataset which simulates functional magnetic resonance imaging (fMRI) results. We argue that the causality field should consider, where possible, a supervised approach, where CD procedures are learned from large datasets with known causal relations instead of being designed by a human specialist. Our findings promise a new approach toward improving CD in neural and medical data and for the broader machine learning community.

Motion planning and control are crucial components of robotics applications. Here, spatio-temporal hard constraints like system dynamics and safety boundaries (e.g., obstacles in automated driving) restrict the robot's motions. Direct methods from optimal control solve a constrained optimization problem. However, in many applications finding a proper cost function is inherently difficult because of the weighting of partially conflicting objectives. On the other hand, Imitation Learning (IL) methods such as Behavior Cloning (BC) provide a intuitive framework for learning decision-making from offline demonstrations and constitute a promising avenue for planning and control in complex robot applications. Prior work primarily relied on soft-constraint approaches, which use additional auxiliary loss terms describing the constraints. However, catastrophic safety-critical failures might occur in out-of-distribution (OOD) scenarios. This work integrates the flexibility of IL with hard constraint handling in optimal control. Our approach constitutes a general framework for constraint robotic motion planning and control using offline IL. Hard constraints are integrated into the learning problem in a differentiable manner, via explicit completion and gradient-based correction. Simulated experiments of mobile robot navigation and automated driving provide evidence for the performance of the proposed method.

We introduce a framework for automatically defining and learning deep generative models with problem-specific structure. We tackle problem domains that are more traditionally solved by algorithms such as sorting, constraint satisfaction for Sudoku, and matrix factorization. Concretely, we train diffusion models with an architecture tailored to the problem specification. This problem specification should contain a graphical model describing relationships between variables, and often benefits from explicit representation of subcomputations. Permutation invariances can also be exploited. Across a diverse set of experiments we improve the scaling relationship between problem dimension and our model's performance, in terms of both training time and final accuracy.

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.

We study how to generate captions that are not only accurate in describing an image but also discriminative across different images. The problem is both fundamental and interesting, as most machine-generated captions, despite phenomenal research progresses in the past several years, are expressed in a very monotonic and featureless format. While such captions are normally accurate, they often lack important characteristics in human languages - distinctiveness for each caption and diversity for different images. To address this problem, we propose a novel conditional generative adversarial network for generating diverse captions across images. Instead of estimating the quality of a caption solely on one image, the proposed comparative adversarial learning framework better assesses the quality of captions by comparing a set of captions within the image-caption joint space. By contrasting with human-written captions and image-mismatched captions, the caption generator effectively exploits the inherent characteristics of human languages, and generates more discriminative captions. We show that our proposed network is capable of producing accurate and diverse captions across images.