Policy learning using historical observational data is an important problem that has found widespread applications. Examples include selecting offers, prices, advertisements to send to customers, as well as selecting which medication to prescribe to a patient. However, existing literature rests on the crucial assumption that the future environment where the learned policy will be deployed is the same as the past environment that has generated the data -- an assumption that is often false or too coarse an approximation. In this paper, we lift this assumption and aim to learn a distributionally robust policy with incomplete observational data. We first present a policy evaluation procedure that allows us to assess how well the policy does under the worst-case environment shift. We then establish a central limit theorem type guarantee for this proposed policy evaluation scheme. Leveraging this evaluation scheme, we further propose a novel learning algorithm that is able to learn a policy that is robust to adversarial perturbations and unknown covariate shifts with a performance guarantee based on the theory of uniform convergence. Finally, we empirically test the effectiveness of our proposed algorithm in synthetic datasets and demonstrate that it provides the robustness that is missing using standard policy learning algorithms. We conclude the paper by providing a comprehensive application of our methods in the context of a real-world voting dataset.
Synthetic data generation, a cornerstone of Generative Artificial Intelligence, signifies a paradigm shift in data science by addressing data scarcity and privacy while enabling unprecedented performance. As synthetic data gains prominence, questions arise concerning the accuracy of statistical methods when applied to synthetic data compared to raw data. In this article, we introduce the Synthetic Data Generation for Analytics framework. This framework employs statistical methods on high-fidelity synthetic data generated by advanced models such as tabular diffusion and Generative Pre-trained Transformer models. These models, trained on raw data, are further enhanced with insights from pertinent studies. A significant discovery within this framework is the generational effect: the error of a statistical method on synthetic data initially diminishes with added synthetic data but may eventually increase or plateau. This phenomenon, rooted in the complexities of replicating raw data distributions, highlights a "reflection point"--an optimal threshold in the size of synthetic data determined by specific error metrics. Through three illustrative case studies-sentiment analysis of texts, predictive modeling of structured data, and inference in tabular data--we demonstrate the effectiveness of this framework over traditional ones. We underline its potential to amplify various statistical methods, including gradient boosting for prediction and hypothesis testing, thereby underscoring the transformative potential of synthetic data generation in data science.
Graph Neural Networks (GNNs) have been successfully used in many problems involving graph-structured data, achieving state-of-the-art performance. GNNs typically employ a message-passing scheme, in which every node aggregates information from its neighbors using a permutation-invariant aggregation function. Standard well-examined choices such as the mean or sum aggregation functions have limited capabilities, as they are not able to capture interactions among neighbors. In this work, we formalize these interactions using an information-theoretic framework that notably includes synergistic information. Driven by this definition, we introduce the Graph Ordering Attention (GOAT) layer, a novel GNN component that captures interactions between nodes in a neighborhood. This is achieved by learning local node orderings via an attention mechanism and processing the ordered representations using a recurrent neural network aggregator. This design allows us to make use of a permutation-sensitive aggregator while maintaining the permutation-equivariance of the proposed GOAT layer. The GOAT model demonstrates its increased performance in modeling graph metrics that capture complex information, such as the betweenness centrality and the effective size of a node. In practical use-cases, its superior modeling capability is confirmed through its success in several real-world node classification benchmarks.
The conjoining of dynamical systems and deep learning has become a topic of great interest. In particular, neural differential equations (NDEs) demonstrate that neural networks and differential equation are two sides of the same coin. Traditional parameterised differential equations are a special case. Many popular neural network architectures, such as residual networks and recurrent networks, are discretisations. NDEs are suitable for tackling generative problems, dynamical systems, and time series (particularly in physics, finance, ...) and are thus of interest to both modern machine learning and traditional mathematical modelling. NDEs offer high-capacity function approximation, strong priors on model space, the ability to handle irregular data, memory efficiency, and a wealth of available theory on both sides. This doctoral thesis provides an in-depth survey of the field. Topics include: neural ordinary differential equations (e.g. for hybrid neural/mechanistic modelling of physical systems); neural controlled differential equations (e.g. for learning functions of irregular time series); and neural stochastic differential equations (e.g. to produce generative models capable of representing complex stochastic dynamics, or sampling from complex high-dimensional distributions). Further topics include: numerical methods for NDEs (e.g. reversible differential equations solvers, backpropagation through differential equations, Brownian reconstruction); symbolic regression for dynamical systems (e.g. via regularised evolution); and deep implicit models (e.g. deep equilibrium models, differentiable optimisation). We anticipate this thesis will be of interest to anyone interested in the marriage of deep learning with dynamical systems, and hope it will provide a useful reference for the current state of the art.
This paper shows that masked autoencoders (MAE) are scalable self-supervised learners for computer vision. Our MAE approach is simple: we mask random patches of the input image and reconstruct the missing pixels. It is based on two core designs. First, we develop an asymmetric encoder-decoder architecture, with an encoder that operates only on the visible subset of patches (without mask tokens), along with a lightweight decoder that reconstructs the original image from the latent representation and mask tokens. Second, we find that masking a high proportion of the input image, e.g., 75%, yields a nontrivial and meaningful self-supervisory task. Coupling these two designs enables us to train large models efficiently and effectively: we accelerate training (by 3x or more) and improve accuracy. Our scalable approach allows for learning high-capacity models that generalize well: e.g., a vanilla ViT-Huge model achieves the best accuracy (87.8%) among methods that use only ImageNet-1K data. Transfer performance in downstream tasks outperforms supervised pre-training and shows promising scaling behavior.
Self-supervised learning has been widely used to obtain transferrable representations from unlabeled images. Especially, recent contrastive learning methods have shown impressive performances on downstream image classification tasks. While these contrastive methods mainly focus on generating invariant global representations at the image-level under semantic-preserving transformations, they are prone to overlook spatial consistency of local representations and therefore have a limitation in pretraining for localization tasks such as object detection and instance segmentation. Moreover, aggressively cropped views used in existing contrastive methods can minimize representation distances between the semantically different regions of a single image. In this paper, we propose a spatially consistent representation learning algorithm (SCRL) for multi-object and location-specific tasks. In particular, we devise a novel self-supervised objective that tries to produce coherent spatial representations of a randomly cropped local region according to geometric translations and zooming operations. On various downstream localization tasks with benchmark datasets, the proposed SCRL shows significant performance improvements over the image-level supervised pretraining as well as the state-of-the-art self-supervised learning methods.
Graph Neural Networks (GNN) is an emerging field for learning on non-Euclidean data. Recently, there has been increased interest in designing GNN that scales to large graphs. Most existing methods use "graph sampling" or "layer-wise sampling" techniques to reduce training time. However, these methods still suffer from degrading performance and scalability problems when applying to graphs with billions of edges. This paper presents GBP, a scalable GNN that utilizes a localized bidirectional propagation process from both the feature vectors and the training/testing nodes. Theoretical analysis shows that GBP is the first method that achieves sub-linear time complexity for both the precomputation and the training phases. An extensive empirical study demonstrates that GBP achieves state-of-the-art performance with significantly less training/testing time. Most notably, GBP can deliver superior performance on a graph with over 60 million nodes and 1.8 billion edges in less than half an hour on a single machine.
Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect subgraphs, rendering subgraph prediction tasks challenging to tackle in many impactful applications. Further, subgraph prediction tasks present several unique challenges, because subgraphs can have non-trivial internal topology, but also carry a notion of position and external connectivity information relative to the underlying graph in which they exist. Here, we introduce SUB-GNN, a subgraph neural network to learn disentangled subgraph representations. In particular, we propose a novel subgraph routing mechanism that propagates neural messages between the subgraph's components and randomly sampled anchor patches from the underlying graph, yielding highly accurate subgraph representations. SUB-GNN specifies three channels, each designed to capture a distinct aspect of subgraph structure, and we provide empirical evidence that the channels encode their intended properties. We design a series of new synthetic and real-world subgraph datasets. Empirical results for subgraph classification on eight datasets show that SUB-GNN achieves considerable performance gains, outperforming strong baseline methods, including node-level and graph-level GNNs, by 12.4% over the strongest baseline. SUB-GNN performs exceptionally well on challenging biomedical datasets when subgraphs have complex topology and even comprise multiple disconnected components.
Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the ordering of node neighbors, even when there is a geometric interpretation of the graph vertices that provides an order based on their spatial positions. To remedy this issue, we propose Geometric Graph Convolutional Network (geo-GCN) which uses spatial features to efficiently learn from graphs that can be naturally located in space. Our contribution is threefold: we propose a GCN-inspired architecture which (i) leverages node positions, (ii) is a proper generalisation of both GCNs and Convolutional Neural Networks (CNNs), (iii) benefits from augmentation which further improves the performance and assures invariance with respect to the desired properties. Empirically, geo-GCN outperforms state-of-the-art graph-based methods on image classification and chemical tasks.
Attention networks in multimodal learning provide an efficient way to utilize given visual information selectively. However, the computational cost to learn attention distributions for every pair of multimodal input channels is prohibitively expensive. To solve this problem, co-attention builds two separate attention distributions for each modality neglecting the interaction between multimodal inputs. In this paper, we propose bilinear attention networks (BAN) that find bilinear attention distributions to utilize given vision-language information seamlessly. BAN considers bilinear interactions among two groups of input channels, while low-rank bilinear pooling extracts the joint representations for each pair of channels. Furthermore, we propose a variant of multimodal residual networks to exploit eight-attention maps of the BAN efficiently. We quantitatively and qualitatively evaluate our model on visual question answering (VQA 2.0) and Flickr30k Entities datasets, showing that BAN significantly outperforms previous methods and achieves new state-of-the-arts on both datasets.
We investigate a lattice-structured LSTM model for Chinese NER, which encodes a sequence of input characters as well as all potential words that match a lexicon. Compared with character-based methods, our model explicitly leverages word and word sequence information. Compared with word-based methods, lattice LSTM does not suffer from segmentation errors. Gated recurrent cells allow our model to choose the most relevant characters and words from a sentence for better NER results. Experiments on various datasets show that lattice LSTM outperforms both word-based and character-based LSTM baselines, achieving the best results.