Greedy algorithms have long been a workhorse for learning graphical models, and more broadly for learning statistical models with sparse structure. In the context of learning directed acyclic graphs, greedy algorithms are popular despite their worst-case exponential runtime. In practice, however, they are very efficient. We provide new insight into this phenomenon by studying a general greedy score-based algorithm for learning DAGs. Unlike edge-greedy algorithms such as the popular GES and hill-climbing algorithms, our approach is vertex-greedy and requires at most a polynomial number of score evaluations. We then show how recent polynomial-time algorithms for learning DAG models are a special case of this algorithm, thereby illustrating how these order-based algorithms can be rigourously interpreted as score-based algorithms. This observation suggests new score functions and optimality conditions based on the duality between Bregman divergences and exponential families, which we explore in detail. Explicit sample and computational complexity bounds are derived. Finally, we provide extensive experiments suggesting that this algorithm indeed optimizes the score in a variety of settings.
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In recent years, generative adversarial networks (GANs) have demonstrated impressive experimental results while there are only a few works that foster statistical learning theory for GANs. In this work, we propose an infinite dimensional theoretical framework for generative adversarial learning. Assuming the class of uniformly bounded $k$-times $\alpha$-H\"older differentiable and uniformly positive densities, we show that the Rosenblatt transformation induces an optimal generator, which is realizable in the hypothesis space of $\alpha$-H\"older differentiable generators. With a consistent definition of the hypothesis space of discriminators, we further show that in our framework the Jensen-Shannon divergence between the distribution induced by the generator from the adversarial learning procedure and the data generating distribution converges to zero. Under sufficiently strict regularity assumptions on the density of the data generating process, we also provide rates of convergence based on concentration and chaining.
Causality can be described in terms of a structural causal model (SCM) that carries information on the variables of interest and their mechanistic relations. For most processes of interest the underlying SCM will only be partially observable, thus causal inference tries to leverage any exposed information. Graph neural networks (GNN) as universal approximators on structured input pose a viable candidate for causal learning, suggesting a tighter integration with SCM. To this effect we present a theoretical analysis from first principles that establishes a novel connection between GNN and SCM while providing an extended view on general neural-causal models. We then establish a new model class for GNN-based causal inference that is necessary and sufficient for causal effect identification. Our empirical illustration on simulations and standard benchmarks validate our theoretical proofs.
We study constrained reinforcement learning (CRL) from a novel perspective by setting constraints directly on state density functions, rather than the value functions considered by previous works. State density has a clear physical and mathematical interpretation, and is able to express a wide variety of constraints such as resource limits and safety requirements. Density constraints can also avoid the time-consuming process of designing and tuning cost functions required by value function-based constraints to encode system specifications. We leverage the duality between density functions and Q functions to develop an effective algorithm to solve the density constrained RL problem optimally and the constrains are guaranteed to be satisfied. We prove that the proposed algorithm converges to a near-optimal solution with a bounded error even when the policy update is imperfect. We use a set of comprehensive experiments to demonstrate the advantages of our approach over state-of-the-art CRL methods, with a wide range of density constrained tasks as well as standard CRL benchmarks such as Safety-Gym.
This paper studies unsupervised/self-supervised whole-graph representation learning, which is critical in many tasks such as molecule properties prediction in drug and material discovery. Existing methods mainly focus on preserving the local similarity structure between different graph instances but fail to discover the global semantic structure of the entire data set. In this paper, we propose a unified framework called Local-instance and Global-semantic Learning (GraphLoG) for self-supervised whole-graph representation learning. Specifically, besides preserving the local similarities, GraphLoG introduces the hierarchical prototypes to capture the global semantic clusters. An efficient online expectation-maximization (EM) algorithm is further developed for learning the model. We evaluate GraphLoG by pre-training it on massive unlabeled graphs followed by fine-tuning on downstream tasks. Extensive experiments on both chemical and biological benchmark data sets demonstrate the effectiveness of the proposed approach.
We address the question of characterizing and finding optimal representations for supervised learning. Traditionally, this question has been tackled using the Information Bottleneck, which compresses the inputs while retaining information about the targets, in a decoder-agnostic fashion. In machine learning, however, our goal is not compression but rather generalization, which is intimately linked to the predictive family or decoder of interest (e.g. linear classifier). We propose the Decodable Information Bottleneck (DIB) that considers information retention and compression from the perspective of the desired predictive family. As a result, DIB gives rise to representations that are optimal in terms of expected test performance and can be estimated with guarantees. Empirically, we show that the framework can be used to enforce a small generalization gap on downstream classifiers and to predict the generalization ability of neural networks.
Contextual multi-armed bandit (MAB) achieves cutting-edge performance on a variety of problems. When it comes to real-world scenarios such as recommendation system and online advertising, however, it is essential to consider the resource consumption of exploration. In practice, there is typically non-zero cost associated with executing a recommendation (arm) in the environment, and hence, the policy should be learned with a fixed exploration cost constraint. It is challenging to learn a global optimal policy directly, since it is a NP-hard problem and significantly complicates the exploration and exploitation trade-off of bandit algorithms. Existing approaches focus on solving the problems by adopting the greedy policy which estimates the expected rewards and costs and uses a greedy selection based on each arm's expected reward/cost ratio using historical observation until the exploration resource is exhausted. However, existing methods are hard to extend to infinite time horizon, since the learning process will be terminated when there is no more resource. In this paper, we propose a hierarchical adaptive contextual bandit method (HATCH) to conduct the policy learning of contextual bandits with a budget constraint. HATCH adopts an adaptive method to allocate the exploration resource based on the remaining resource/time and the estimation of reward distribution among different user contexts. In addition, we utilize full of contextual feature information to find the best personalized recommendation. Finally, in order to prove the theoretical guarantee, we present a regret bound analysis and prove that HATCH achieves a regret bound as low as $O(\sqrt{T})$. The experimental results demonstrate the effectiveness and efficiency of the proposed method on both synthetic data sets and the real-world applications.
Discovering causal structure among a set of variables is a fundamental problem in many empirical sciences. Traditional score-based casual discovery methods rely on various local heuristics to search for a Directed Acyclic Graph (DAG) according to a predefined score function. While these methods, e.g., greedy equivalence search, may have attractive results with infinite samples and certain model assumptions, they are usually less satisfactory in practice due to finite data and possible violation of assumptions. Motivated by recent advances in neural combinatorial optimization, we propose to use Reinforcement Learning (RL) to search for the DAG with the best scoring. Our encoder-decoder model takes observable data as input and generates graph adjacency matrices that are used to compute rewards. The reward incorporates both the predefined score function and two penalty terms for enforcing acyclicity. In contrast with typical RL applications where the goal is to learn a policy, we use RL as a search strategy and our final output would be the graph, among all graphs generated during training, that achieves the best reward. We conduct experiments on both synthetic and real datasets, and show that the proposed approach not only has an improved search ability but also allows a flexible score function under the acyclicity constraint.
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.
We consider the exploration-exploitation trade-off in reinforcement learning and we show that an agent imbued with a risk-seeking utility function is able to explore efficiently, as measured by regret. The parameter that controls how risk-seeking the agent is can be optimized exactly, or annealed according to a schedule. We call the resulting algorithm K-learning and show that the corresponding K-values are optimistic for the expected Q-values at each state-action pair. The K-values induce a natural Boltzmann exploration policy for which the `temperature' parameter is equal to the risk-seeking parameter. This policy achieves an expected regret bound of $\tilde O(L^{3/2} \sqrt{S A T})$, where $L$ is the time horizon, $S$ is the number of states, $A$ is the number of actions, and $T$ is the total number of elapsed time-steps. This bound is only a factor of $L$ larger than the established lower bound. K-learning can be interpreted as mirror descent in the policy space, and it is similar to other well-known methods in the literature, including Q-learning, soft-Q-learning, and maximum entropy policy gradient, and is closely related to optimism and count based exploration methods. K-learning is simple to implement, as it only requires adding a bonus to the reward at each state-action and then solving a Bellman equation. We conclude with a numerical example demonstrating that K-learning is competitive with other state-of-the-art algorithms in practice.
Meta-learning is a powerful tool that builds on multi-task learning to learn how to quickly adapt a model to new tasks. In the context of reinforcement learning, meta-learning algorithms can acquire reinforcement learning procedures to solve new problems more efficiently by meta-learning prior tasks. The performance of meta-learning algorithms critically depends on the tasks available for meta-training: in the same way that supervised learning algorithms generalize best to test points drawn from the same distribution as the training points, meta-learning methods generalize best to tasks from the same distribution as the meta-training tasks. In effect, meta-reinforcement learning offloads the design burden from algorithm design to task design. If we can automate the process of task design as well, we can devise a meta-learning algorithm that is truly automated. In this work, we take a step in this direction, proposing a family of unsupervised meta-learning algorithms for reinforcement learning. We describe a general recipe for unsupervised meta-reinforcement learning, and describe an effective instantiation of this approach based on a recently proposed unsupervised exploration technique and model-agnostic meta-learning. We also discuss practical and conceptual considerations for developing unsupervised meta-learning methods. Our experimental results demonstrate that unsupervised meta-reinforcement learning effectively acquires accelerated reinforcement learning procedures without the need for manual task design, significantly exceeds the performance of learning from scratch, and even matches performance of meta-learning methods that use hand-specified task distributions.
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