ICML 2023 论文列表

In this paper, we present an effective and efficient structural inference approach by integrating a Reservoir Computing (RC) network into a Variational Auto-encoder-based (VAE-based) structural inference framework. With the help of Bi-level Optimization, the backbone VAE-based method follows the Information Bottleneck principle and infers a general adjacency matrix in its latent space; the RC net substitutes the partial role of the decoder and encourages the whole approach to perform further steps of gradient descent based on limited available data. The experimental results on various datasets including biological networks, simulated fMRI data, and physical simulations show the effectiveness and efficiency of our proposed method for structural inference, either with much fewer trajectories or with much shorter trajectories compared with previous works.

We study statistical/computational tradeoffs for the following density estimation problem: given $k$ distributions $v_1, \ldots, v_k$ over a discrete domain of size $n$, and sampling access to a distribution $p$, identify $v_i$ that is "close" to $p$. Our main result is the first data structure that, given a sublinear (in $n$) number of samples from $p$, identifies $v_i$ in time sublinear in $k$. We also give an improved version of the algorithm of Acharya et al. (2018) that reports $v_i$ in time linear in $k$. The experimental evaluation of the latter algorithm shows that it achieves a significant reduction in the number of operations needed to achieve a given accuracy compared to prior work.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

In Multi-Task Learning (MTL), tasks may compete and limit the performance achieved on each other, rather than guiding the optimization to a solution, superior to all its single-task trained counterparts. Since there is often not a unique solution optimal for all tasks, practitioners have to balance tradeoffs between tasks' performance, and resort to optimality in the Pareto sense. Most MTL methodologies either completely neglect this aspect, and instead of aiming at learning a Pareto Front, produce one solution predefined by their optimization schemes, or produce diverse but discrete solutions. Recent approaches parameterize the Pareto Front via neural networks, leading to complex mappings from tradeoff to objective space. In this paper, we conjecture that the Pareto Front admits a linear parameterization in parameter space, which leads us to propose *Pareto Manifold Learning*, an ensembling method in weight space. Our approach produces a continuous Pareto Front in a single training run, that allows to modulate the performance on each task during inference. Experiments on multi-task learning benchmarks, ranging from image classification to tabular datasets and scene understanding, show that *Pareto Manifold Learning* outperforms state-of-the-art single-point algorithms, while learning a better Pareto parameterization than multi-point baselines.

Recently, an intriguing class of non-convex optimization problems has emerged in the context of learning directed acyclic graphs (DAGs). These problems involve minimizing a given loss or score function, subject to a non-convex continuous constraint that penalizes the presence of cycles in a graph. In this work, we delve into the optimality challenges associated with this class of non-convex programs. To address these challenges, we propose a bi-level algorithm that leverages the non-convex constraint in a novel way. The outer level of the algorithm optimizes over topological orders by iteratively swapping pairs of nodes within the topological order of a DAG. A key innovation of our approach is the development of an effective method for generating a set of candidate swapping pairs for each iteration. At the inner level, given a topological order, we utilize off-the-shelf solvers that can handle linear constraints. The key advantage of our proposed algorithm is that it is guaranteed to find a local minimum or a KKT point under weaker conditions compared to previous work and finds solutions with lower scores. Extensive experiments demonstrate that our method outperforms state-of-the-art approaches in terms of achieving a better score. Additionally, our method can also be used as a post-processing algorithm to significantly improve the score of other algorithms. Code implementing the proposed method is available at https://github.com/duntrain/topo.

Homotopy optimization is a traditional method to deal with a complicated optimization problem by solving a sequence of easy-to-hard surrogate subproblems. However, this method can be very sensitive to the continuation schedule design and might lead to a suboptimal solution to the original problem. In addition, the intermediate solutions, often ignored by classic homotopy optimization, could be useful for many real-world applications. In this work, we propose a novel model-based approach to learn the whole continuation path for homotopy optimization, which contains infinite intermediate solutions for any surrogate subproblems. Rather than the classic unidirectional easy-to-hard optimization, our method can simultaneously optimize the original problem and all surrogate subproblems in a collaborative manner. The proposed model also supports the real-time generation of any intermediate solution, which could be desirable for many applications. Experimental studies on different problems show that our proposed method can significantly improve the performance of homotopy optimization and provide extra helpful information to support better decision-making.

We consider the problem of constructing small coresets for $k$-Median in Euclidean spaces. Given a large set of data points $P\subset \mathbb{R}^d$, a coreset is a much smaller set $S\subset \mathbb{R}^d$, so that the $k$-Median costs of any $k$ centers w.r.t. $P$ and $S$ are close. Existing literature mainly focuses on the high-dimension case and there has been great success in obtaining dimension-independent bounds, whereas the case for small $d$ is largely unexplored. Considering many applications of Euclidean clustering algorithms are in small dimensions and the lack of systematic studies in the current literature, this paper investigates coresets for $k$-Median in small dimensions. For small $d$, a natural question is whether existing near-optimal dimension-independent bounds can be significantly improved. We provide affirmative answers to this question for a range of parameters. Moreover, new lower bound results are also proved, which are the highest for small $d$. In particular, we completely settle the coreset size bound for $1$-d $k$-Median (up to log factors). Interestingly, our results imply a strong separation between $1$-d $1$-Median and $1$-d $2$-Median. As far as we know, this is the first such separation between $k=1$ and $k=2$ in any dimension.

While reinforcement learning (RL) has achieved great success in acquiring complex skills solely from environmental interactions, it assumes that resets to the initial state are readily available at the end of each episode. Such an assumption hinders the autonomous learning of embodied agents due to the time-consuming and cumbersome workarounds for resetting in the physical world. Hence, there has been a growing interest in autonomous RL (ARL) methods that are capable of learning from non-episodic interactions. However, existing works on ARL are limited by their reliance on prior data and are unable to learn in environments where task-relevant interactions are sparse. In contrast, we propose a demonstration-free ARL algorithm via Implicit and Bi-directional Curriculum (IBC). With an auxiliary agent that is conditionally activated upon learning progress and a bidirectional goal curriculum based on optimal transport, our method outperforms previous methods, even the ones that leverage demonstrations.

Prompt tuning for pre-trained masked language models (MLM) has shown promising performance in natural language processing tasks with few labeled examples. It tunes a prompt for the downstream task, and a verbalizer is used to bridge the predicted token and label prediction. Due to the limited training data, prompt initialization is crucial for prompt tuning. Recently, MetaPrompting (Hou et al., 2022) uses meta-learning to learn a shared initialization for all task-specific prompts. However, a single initialization is insufficient to obtain good prompts for all tasks and samples when the tasks are complex. Moreover, MetaPrompting requires tuning the whole MLM, causing a heavy burden on computation and memory as the MLM is usually large. To address these issues, we use a prompt pool to extract more task knowledge and construct instance-dependent prompts via attention. We further propose a novel soft verbalizer (RepVerb) which constructs label embedding from feature embeddings directly. Combining meta-learning the prompt pool and RepVerb, we propose MetaPrompter for effective structured prompting. MetaPrompter is parameter-efficient as only the pool is required to be tuned. Experimental results demonstrate that MetaPrompter performs better than the recent state-of-the-arts and RepVerb outperforms existing soft verbalizers.

Variational autoencoders (VAEs) are one of the deep generative models that have experienced enormous success over the past decades. However, in practice, they suffer from a problem called posterior collapse, which occurs when the posterior distribution coincides, or collapses, with the prior taking no information from the latent structure of the input data into consideration. In this work, we introduce an inverse Lipschitz neural network into the decoder and, based on this architecture, provide a new method that can control in a simple and clear manner the degree of posterior collapse for a wide range of VAE models equipped with a concrete theoretical guarantee. We also illustrate the effectiveness of our method through several numerical experiments.

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

Training agents to control a dynamic environment is a fundamental task in AI. In many environments, the dynamics can be summarized by a small set of events that capture the semantic behavior of the system. Typically, these events form chains or cascades. We often wish to change the system behavior using a single intervention that propagates through the cascade. For instance, one may trigger a biochemical cascade to switch the state of a cell or, in logistics, reroute a truck to meet an unexpected, urgent delivery. We introduce a new supervised learning setup called Cascade. An agent observes a system with known dynamics evolving from some initial state. The agent is given a structured semantic instruction and needs to make an intervention that triggers a cascade of events, such that the system reaches an alternative (counterfactual) behavior. We provide a test-bed for this problem, consisting of physical objects. We combine semantic tree search with an event-driven forward model and devise an algorithm that learns to efficiently search in exponentially large semantic trees. We demonstrate that our approach learns to follow instructions to intervene in new complex scenes. When provided with an observed cascade of events, it can also reason about alternative outcomes.

We study the problem of adaptively identifying patient subpopulations that benefit from a given treatment during a confirmatory clinical trial. This type of adaptive clinical trial has been thoroughly studied in biostatistics, but has been allowed only limited adaptivity so far. Here, we aim to relax classical restrictions on such designs and investigate how to incorporate ideas from the recent machine learning literature on adaptive and online experimentation to make trials more flexible and efficient. We find that the unique characteristics of the subpopulation selection problem -- most importantly that (i) one is usually interested in finding subpopulations with any treatment benefit (and not necessarily the single subgroup with largest effect) given a limited budget and that (ii) effectiveness only has to be demonstrated across the subpopulation on average -- give rise to interesting challenges and new desiderata when designing algorithmic solutions. Building on these findings, we propose AdaGGI and AdaGCPI, two meta-algorithms for subpopulation construction. We empirically investigate their performance across a range of simulation scenarios and derive insights into their (dis)advantages across different settings.

Discount regularization, using a shorter planning horizon when calculating the optimal policy, is a popular choice to restrict planning to a less complex set of policies when estimating an MDP from sparse or noisy data (Jiang et al., 2015). It is commonly understood that discount regularization functions by de-emphasizing or ignoring delayed effects. In this paper, we reveal an alternate view of discount regularization that exposes unintended consequences. We demonstrate that planning under a lower discount factor produces an identical optimal policy to planning using any prior on the transition matrix that has the same distribution for all states and actions. In fact, it functions like a prior with stronger regularization on state-action pairs with more transition data. This leads to poor performance when the transition matrix is estimated from data sets with uneven amounts of data across state-action pairs. Our equivalence theorem leads to an explicit formula to set regularization parameters locally for individual state-action pairs rather than globally. We demonstrate the failures of discount regularization and how we remedy them using our state-action-specific method across simple empirical examples as well as a medical cancer simulator.

Graph Neural Networks (GNNs) have become important machine learning tools for graph analysis, and its explainability is crucial for safety, fairness, and robustness. Layer-wise relevance propagation for GNNs (GNN-LRP) evaluates the relevance of walks to reveal important information flows in the network, and provides higher-order explanations, which have been shown to be superior to the lower-order, i.e., node-/edge-level, explanations. However, identifying relevant walks by GNN-LRP requires exponential computational complexity with respect to the network depth, which we will remedy in this paper. Specifically, we propose polynomial-time algorithms for finding top-$K$ relevant walks, which drastically reduces the computation and thus increases the applicability of GNN-LRP to large-scale problems. Our proposed algorithms are based on the max-product algorithm---a common tool for finding the maximum likelihood configurations in probabilistic graphical models---and can find the most relevant walks exactly at the neuron level and approximately at the node level. Our experiments demonstrate the performance of our algorithms at scale and their utility across application domains, i.e., on epidemiology, molecular, and natural language benchmarks. We provide our codes under github.com/xiong-ping/rel_walk_gnnlrp.

Deep learning has revolutionized many areas of machine learning, from computer vision to natural language processing, but these high-performance models are generally ``black box." Explaining such models would improve transparency and trust in AI-powered decision making and is necessary for understanding other practical needs such as robustness and fairness. A popular means of enhancing model transparency is to quantify how individual inputs contribute to model outputs (called attributions) and the magnitude of interactions between groups of inputs. A growing number of these methods import concepts and results from game theory to produce attributions and interactions. This work presents a unifying framework for game-theory-inspired attribution and $k^\text{th}$-order interaction methods. We show that, given modest assumptions, a unique full account of interactions between features, called synergies, is possible in the continuous input setting. We identify how various methods are characterized by their policy of distributing synergies. We establish that gradient-based methods are characterized by their actions on monomials, a type of synergy function, and introduce unique gradient-based methods. We show that the combination of various criteria uniquely defines the attribution/interaction methods. Thus, the community needs to identify goals and contexts when developing and employing attribution and interaction methods.

To reduce the difficulty of annotation, partial label learning (PLL) has been widely studied, where each example is ambiguously annotated with a set of candidate labels instead of the exact correct label. PLL assumes that the candidate label set contains the correct label, which induces disambiguation, i.e., identification of the correct label in the candidate label set, adopted in most PLL methods. However, this assumption is impractical as no one could guarantee the existence of the correct label in the candidate label set under real-world scenarios. Therefore, Unreliable Partial Label Learning (UPLL) is investigated where the correct label of each example may not exist in the candidate label set. In this paper, we propose a fusion framework of refinement and disambiguation named FREDIS to handle the UPLL problem. Specifically, with theoretical guarantees, not only does disambiguation move incorrect labels from candidate labels to non-candidate labels but also refinement, an opposite procedure, moves correct labels from non-candidate labels to candidate labels. Besides, we prove that the classifier trained by our framework could eventually approximate the Bayes optimal classifier. Extensive experiments on widely used benchmark datasets validate the effectiveness of our proposed framework.

Data sketching is a critical tool for distinct counting, enabling multisets to be represented by compact summaries that admit fast cardinality estimates. Because sketches may be merged to summarize multiset unions, they are a basic building block in data warehouses. Although many practical sketches for cardinality estimation exist, none provide privacy when merging. We propose the first practical cardinality sketches that are simultaneously mergeable, differentially private (DP), and have low empirical errors. These introduce a novel randomized algorithm for performing logical operations on noisy bits, a tight privacy analysis, and provably optimal estimation. Our sketches dramatically outperform existing theoretical solutions in simulations and on real-world data.

We study the problem of efficiently generating differentially private synthetic data that approximate the statistical properties of an underlying sensitive dataset. In recent years, there has been a growing line of work that approaches this problem using first-order optimization techniques. However, such techniques are restricted to optimizing differentiable objectives only, severely limiting the types of analyses that can be conducted. For example, first-order mechanisms have been primarily successful in approximating statistical queries only in the form of marginals for discrete data domains. In some cases, one can circumvent such issues by relaxing the task's objective to maintain differentiability. However, even when possible, these approaches impose a fundamental limitation in which modifications to the minimization problem become additional sources of error. Therefore, we propose Private-GSD, a private genetic algorithm based on *zeroth*-order optimization heuristics that do not require modifying the original objective; thus, it avoids the aforementioned limitations of first-order optimization. We demonstrate empirically that on data with both discrete and real-valued attributes, Private-GSD outperforms the state-of-the-art methods on non-differential queries while matching accuracy in approximating differentiable ones.