Graph neural networks (GNNs) have recently emerged as revolutionary technologies for machine learning tasks on graphs. In GNNs, the graph structure is generally incorporated with node representation via the message passing scheme, making the explanation much more challenging. Given a trained GNN model, a GNN explainer aims to identify a most influential subgraph to interpret the prediction of an instance (e.g., a node or a graph), which is essentially a combinatorial optimization problem over graph. The existing works solve this problem by continuous relaxation or search-based heuristics. But they suffer from key issues such as violation of message passing and hand-crafted heuristics, leading to inferior interpretability.

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High dimensional black-box optimization has broad applications but remains a challenging problem to solve. Given a set of samples x i, building a global model (like Bayesian Optimization (BO)) suffers from the curse of dimensionality in the high-dimensional search space, while a greedy search may lead to sub-optimality. By recursively splitting the search space into regions with high/low function values, recent works like LaNAS shows good performance in Neural Architecture Search (NAS), reducing the sample complexity empirically. In this paper, we coin LA-MCTS that extends LaNAS to other domains. Unlike previous approaches, LA-MCTS learns the partition of the search space using a few samples and their function values in an online fashion. While LaNAS uses linear partition and performs uniform sampling in each region, our LA-MCTS adopts a nonlinear decision boundary and learns a local model to pick good candidates. If the nonlinear partition function and the local model fits well with ground-truth black-box function, then good partitions and candidates can be reached with much fewer samples. LA-MCTS serves as a meta-algorithm by using existing black-box optimizers (e.g., BO, TuRBO as its local models, achieving strong performance in general black-box optimization and reinforcement learning benchmarks, in particular for high-dimensional problems.

In recent years, significant attention has been directed towards learning average-reward Markov Decision Processes (MDPs).However, existing algorithms either suffer from sub-optimal regret guarantees or computational inefficiencies.In this paper, we present the first *tractable* algorithm with minimax optimal regret of $\mathrm{O}\left(\sqrt{\mathrm{sp}(h^*) S A T \log(SAT)}\right)$ where $\mathrm{sp}(h^*)$ is the span of the optimal bias function $h^*$, $S\times A$ is the size of the state-action space and $T$ the number of learning steps. Remarkably, our algorithm does not require prior information on $\mathrm{sp}(h^*)$. Our algorithm relies on a novel subroutine, **P**rojected **M**itigated **E**xtended **V**alue **I**teration (`PMEVI`), to compute bias-constrained optimal policies efficiently. This subroutine can be applied to various previous algorithms to obtain improved regret bounds.

Reinforcement learning (RL) aims to find an optimal policy by interaction with an environment. Consequently, learning complex behavior requires a vast number of samples, which can be prohibitive in practice. Nevertheless, instead of systematically reasoning and actively choosing informative samples, policy gradients for local search are often obtained from random perturbations. These random samples yield high variance estimates and hence are sub-optimal in terms of sample complexity. Actively selecting informative samples is at the core of Bayesian optimization, which constructs a probabilistic surrogate of the objective from past samples to reason about informative subsequent ones.

Many of the causal discovery methods rely on the faithfulness assumption to guarantee asymptotic correctness. However, the assumption can be approximately violated in many ways, leading to sub-optimal solutions. Although there is a line of research in Bayesian network structure learning that focuses on weakening the assumption, such as exact search methods with well-defined score functions, they do not scale well to large graphs. In this work, we introduce several strategies to improve the scalability of exact score-based methods in the linear Gaussian setting. In particular, we develop a super-structure estimation method based on the support of inverse covariance matrix which requires assumptions that are strictly weaker than faithfulness, and apply it to restrict the search space of exact search. We also propose a local search strategy that performs exact search on the local clusters formed by each variable and its neighbors within two hops in the super-structure. Numerical experiments validate the efficacy of the proposed procedure, and demonstrate that it scales up to hundreds of nodes with a high accuracy.

Multi-block minimax bilevel optimization has been studied recently due to its great potential in multi-task learning, robust machine learning, and few-shot learning. However, due to the complex three-level optimization structure, existing algorithms often suffer from issues such as high computing costs due to the second-order model derivatives or high memory consumption in storing all blocks' parameters. In this paper, we tackle these challenges by proposing two novel fully first-order algorithms named FOSL and MemCS. FOSL features a fully single-loop structure by updating all three variables simultaneously, and MemCS is a memory-efficient double-loop algorithm with cold-start initialization. We provide a comprehensive convergence analysis for both algorithms under full and partial block participation, and show that their sample complexities match or outperform those of the same type of methods in standard bilevel optimization. We evaluate our methods in two applications: the recently proposed multi-task deep AUC maximization and a novel rank-based robust meta-learning. Our methods consistently improve over existing methods with better performance over various datasets.

A recent Graph Neural Network (GNN) approach for learning to branch has been shown to successfully reduce the running time of branch-and-bound algorithms for Mixed Integer Linear Programming (MILP). While the GNN relies on a GPU for inference, MILP solvers are purely CPU-based. This severely limits its application as many practitioners may not have access to high-end GPUs. In this work, we ask two key questions. First, in a more realistic setting where only a CPU is available, is the GNN model still competitive? Second, can we devise an alternate computationally inexpensive model that retains the predictive power of the GNN architecture? We answer the first question in the negative, and address the second question by proposing a new hybrid architecture for efficient branching on CPU machines. The proposed architecture combines the expressive power of GNNs with computationally inexpensive multi-layer perceptrons (MLP) for branching. We evaluate our methods on four classes of MILP problems, and show that they lead to up to 26% reduction in solver running time compared to state-of-the-art methods without a GPU, while extrapolating to harder problems than it was trained on.

Learning to execute algorithms is a fundamental problem that has been widely studied. Prior work (Veličković et al., 2019) has shown that to enable systematic generalisation on graph algorithms it is critical to have access to the intermediate steps of the program/algorithm. In many reasoning tasks, where algorithmic-style reasoning is important, we only have access to the input and output examples. Thus, inspired by the success of pre-training on similar tasks or data in Natural Language Processing (NLP) and Computer vision, we set out to study how we can transfer algorithmic reasoning knowledge. Specifically, we investigate how we can use algorithms for which we have access to the execution trace to learn to solve similar tasks for which we do not. We investigate two major classes of graph algorithms, parallel algorithms such as breadth-first search and Bellman-Ford and sequential greedy algorithms such as Prims and Dijkstra. Due to the fundamental differences between algorithmic reasoning knowledge and feature extractors such as used in Computer vision or NLP, we hypothesis that standard transfer techniques will not be sufficient to achieve systematic generalisation. To investigate this empirically we create a dataset including 9 algorithms and 3 different graph types. We validate this empirically and show how instead multi-task learning can be used to achieve the transfer of algorithmic reasoning knowledge.

Computing the gradient of model hyperparameters, i.e., hypergradient, enables a promising and natural way to solve the hyperparameter optimization task. However, gradient-based methods could lead to suboptimal solutions due to the non-convex nature of optimization in a complex hyperparameter space. In this study, we propose a hyperparameter mutation (HPM) algorithm to explicitly consider a learnable trade-off between using global and local search, where we adopt a population of student models to simultaneously explore the hyperparameter space guided by hypergradient and leverage a teacher model to mutate the underperforming students by exploiting the top ones. The teacher model is implemented with an attention mechanism and is used to learn a mutation schedule for different hyperparameters on the fly. Empirical evidence on synthetic functions is provided to show that HPM outperforms hypergradient significantly. Experiments on two benchmark datasets are also conducted to validate the effectiveness of the proposed HPM algorithm for training deep neural networks compared with several strong baselines.