We study the unbalanced optimal transport (UOT) problem, where the marginal constraints are enforced using Maximum Mean Discrepancy (MMD) regularization. Our work is motivated by the observation that the literature on UOT is focused on regularization based on $\phi$-divergence (e.g., KL divergence). Despite the popularity of MMD, its role as a regularizer in the context of UOT seems less understood. We begin by deriving a specific dual of MMD-regularized UOT (MMD-UOT), which helps us prove several useful properties. One interesting outcome of this duality result is that MMD-UOT induces novel metrics, which not only lift the ground metric like the Wasserstein but are also sample-wise efficient to estimate like the MMD. Further, for real-world applications involving non-discrete measures, we present an estimator for the transport plan that is supported only on the given ($m$) samples. Under mild conditions, we prove that the estimation error with this finitely-supported transport plan is also $\mathcal{O}(1/\sqrt{m})$. As far as we know, such error bounds that are free from the curse of dimensionality are not known for $\phi$-divergence regularized UOT. Finally, we discuss how the proposed estimator can be computed efficiently using accelerated gradient descent. Our experiments show that MMD-UOT consistently outperforms popular baselines, including KL-regularized UOT and MMD, in diverse machine learning applications.
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The assumption of conditional independence among observed variables, primarily used in the Variational Autoencoder (VAE) decoder modeling, has limitations when dealing with high-dimensional datasets or complex correlation structures among observed variables. To address this issue, we introduced the Cramer-Wold distance regularization, which can be computed in a closed-form, to facilitate joint distributional learning for high-dimensional datasets. Additionally, we introduced a two-step learning method to enable flexible prior modeling and improve the alignment between the aggregated posterior and the prior distribution. Furthermore, we provide theoretical distinctions from existing methods within this category. To evaluate the synthetic data generation performance of our proposed approach, we conducted experiments on high-dimensional datasets with multiple categorical variables. Given that many readily available datasets and data science applications involve such datasets, our experiments demonstrate the effectiveness of our proposed methodology.
Capsule networks (CapsNets) aim to parse images into a hierarchy of objects, parts, and their relations using a two-step process involving part-whole transformation and hierarchical component routing. However, this hierarchical relationship modeling is computationally expensive, which has limited the wider use of CapsNet despite its potential advantages. The current state of CapsNet models primarily focuses on comparing their performance with capsule baselines, falling short of achieving the same level of proficiency as deep CNN variants in intricate tasks. To address this limitation, we present an efficient approach for learning capsules that surpasses canonical baseline models and even demonstrates superior performance compared to high-performing convolution models. Our contribution can be outlined in two aspects: firstly, we introduce a group of subcapsules onto which an input vector is projected. Subsequently, we present the Hybrid Gromov-Wasserstein framework, which initially quantifies the dissimilarity between the input and the components modeled by the subcapsules, followed by determining their alignment degree through optimal transport. This innovative mechanism capitalizes on new insights into defining alignment between the input and subcapsules, based on the similarity of their respective component distributions. This approach enhances CapsNets' capacity to learn from intricate, high-dimensional data while retaining their interpretability and hierarchical structure. Our proposed model offers two distinct advantages: (i) its lightweight nature facilitates the application of capsules to more intricate vision tasks, including object detection; (ii) it outperforms baseline approaches in these demanding tasks.
The recently proposed generative flow networks (GFlowNets) are a method of training a policy to sample compositional discrete objects with probabilities proportional to a given reward via a sequence of actions. GFlowNets exploit the sequential nature of the problem, drawing parallels with reinforcement learning (RL). Our work extends the connection between RL and GFlowNets to a general case. We demonstrate how the task of learning a generative flow network can be efficiently redefined as an entropy-regularized RL problem with a specific reward and regularizer structure. Furthermore, we illustrate the practical efficiency of this reformulation by applying standard soft RL algorithms to GFlowNet training across several probabilistic modeling tasks. Contrary to previously reported results, we show that entropic RL approaches can be competitive against established GFlowNet training methods. This perspective opens a direct path for integrating reinforcement learning principles into the realm of generative flow networks.
Bayesian inference is a powerful framework for making probabilistic inferences and decisions under uncertainty. Fundamental choices in modern Bayesian workflows concern the specification of the likelihood function and prior distributions, the posterior approximator, and the data. Each choice can significantly influence model-based inference and subsequent decisions, thereby necessitating sensitivity analysis. In this work, we propose a multifaceted approach to integrate sensitivity analyses into amortized Bayesian inference (ABI, i.e., simulation-based inference with neural networks). First, we utilize weight sharing to encode the structural similarities between alternative likelihood and prior specifications in the training process with minimal computational overhead. Second, we leverage the rapid inference of neural networks to assess sensitivity to various data perturbations or pre-processing procedures. In contrast to most other Bayesian approaches, both steps circumvent the costly bottleneck of refitting the model(s) for each choice of likelihood, prior, or dataset. Finally, we propose to use neural network ensembles to evaluate variation in results induced by unreliable approximation on unseen data. We demonstrate the effectiveness of our method in applied modeling problems, ranging from the estimation of disease outbreak dynamics and global warming thresholds to the comparison of human decision-making models. Our experiments showcase how our approach enables practitioners to effectively unveil hidden relationships between modeling choices and inferential conclusions.
The graphical structure of Probabilistic Graphical Models (PGMs) represents the conditional independence (CI) relations that hold in the modeled distribution. Every separator in the graph represents a conditional independence relation in the distribution, making them the vehicle through which new conditional independencies are inferred and verified. The notion of separation in graphs depends on whether the graph is directed (i.e., a Bayesian Network), or undirected (i.e., a Markov Network). The premise of all current systems-of-inference for deriving CIs in PGMs, is that the set of CIs used for the construction of the PGM hold exactly. In practice, algorithms for extracting the structure of PGMs from data discover approximate CIs that do not hold exactly in the distribution. In this paper, we ask how the error in this set propagates to the inferred CIs read off the graphical structure. More precisely, what guarantee can we provide on the inferred CI when the set of CIs that entailed it hold only approximately? It has recently been shown that in the general case, no such guarantee can be provided. In this work, we prove new negative and positive results concerning this problem. We prove that separators in undirected PGMs do not necessarily represent approximate CIs. That is, no guarantee can be provided for CIs inferred from the structure of undirected graphs. We prove that such a guarantee exists for the set of CIs inferred in directed graphical models, making the $d$-separation algorithm a sound and complete system for inferring approximate CIs. We also establish improved approximation guarantees for independence relations derived from marginal and saturated CIs.
We present a large-scale study on unsupervised spatiotemporal representation learning from videos. With a unified perspective on four recent image-based frameworks, we study a simple objective that can easily generalize all these methods to space-time. Our objective encourages temporally-persistent features in the same video, and in spite of its simplicity, it works surprisingly well across: (i) different unsupervised frameworks, (ii) pre-training datasets, (iii) downstream datasets, and (iv) backbone architectures. We draw a series of intriguing observations from this study, e.g., we discover that encouraging long-spanned persistency can be effective even if the timespan is 60 seconds. In addition to state-of-the-art results in multiple benchmarks, we report a few promising cases in which unsupervised pre-training can outperform its supervised counterpart. Code is made available at //github.com/facebookresearch/SlowFast
Knowledge graph (KG) embeddings learn low-dimensional representations of entities and relations to predict missing facts. KGs often exhibit hierarchical and logical patterns which must be preserved in the embedding space. For hierarchical data, hyperbolic embedding methods have shown promise for high-fidelity and parsimonious representations. However, existing hyperbolic embedding methods do not account for the rich logical patterns in KGs. In this work, we introduce a class of hyperbolic KG embedding models that simultaneously capture hierarchical and logical patterns. Our approach combines hyperbolic reflections and rotations with attention to model complex relational patterns. Experimental results on standard KG benchmarks show that our method improves over previous Euclidean- and hyperbolic-based efforts by up to 6.1% in mean reciprocal rank (MRR) in low dimensions. Furthermore, we observe that different geometric transformations capture different types of relations while attention-based transformations generalize to multiple relations. In high dimensions, our approach yields new state-of-the-art MRRs of 49.6% on WN18RR and 57.7% on YAGO3-10.
Knowledge graphs (KGs) serve as useful resources for various natural language processing applications. Previous KG completion approaches require a large number of training instances (i.e., head-tail entity pairs) for every relation. The real case is that for most of the relations, very few entity pairs are available. Existing work of one-shot learning limits method generalizability for few-shot scenarios and does not fully use the supervisory information; however, few-shot KG completion has not been well studied yet. In this work, we propose a novel few-shot relation learning model (FSRL) that aims at discovering facts of new relations with few-shot references. FSRL can effectively capture knowledge from heterogeneous graph structure, aggregate representations of few-shot references, and match similar entity pairs of reference set for every relation. Extensive experiments on two public datasets demonstrate that FSRL outperforms the state-of-the-art.
The potential of graph convolutional neural networks for the task of zero-shot learning has been demonstrated recently. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, knowledge from distant nodes can get diluted when propagating through intermediate nodes, because current approaches to zero-shot learning use graph propagation schemes that perform Laplacian smoothing at each layer. We show that extensive smoothing does not help the task of regressing classifier weights in zero-shot learning. In order to still incorporate information from distant nodes and utilize the graph structure, we propose an Attentive Dense Graph Propagation Module (ADGPM). ADGPM allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants and an attention scheme is further used to weigh their contribution depending on the distance to the node. Finally, we illustrate that finetuning of the feature representation after training the ADGPM leads to considerable improvements. Our method achieves competitive results, outperforming previous zero-shot learning approaches.
Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis.
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