Adaptive gradient algorithms have been widely adopted in training large-scale deep neural networks, especially large foundation models. Despite their huge success in practice, their theoretical advantages over stochastic gradient descent (SGD) have not been fully understood, especially in the large batch-size setting commonly used in practice. This is because the only theoretical result that can demonstrate the benefit of Adagrad over SGD was obtained in the original paper of Adagrad for nonsmooth objective functions. However, for nonsmooth objective functions, there can be a linear slowdown of convergence when batch size increases, and thus a convergence analysis based on nonsmooth assumption cannot be used for large batch algorithms. In this work, we resolve this gap between theory and practice by providing a new analysis of Adagrad on both convex and nonconvex smooth objectives suitable for the large batch setting. It is shown that under the anisotropic smoothness and noise conditions, increased batch size does not slow down convergence for Adagrad, and thus it can still achieve a faster convergence guarantee over SGD even in the large batch setting. We present detailed comparisons between SGD and Adagrad to provide a better understanding of the benefits of adaptive gradient methods. Experiments in logistic regression and instruction following fine-tuning tasks provide strong evidence to support our theoretical analysis.
相關內容
We show that the physics-informed neural networks (PINNs), in combination with some recently developed discontinuity capturing neural networks, can be applied to solve optimal control problems subject to partial differential equations (PDEs) with interfaces and some control constraints. The resulting algorithm is mesh-free and scalable to different PDEs, and it ensures the control constraints rigorously. Since the boundary and interface conditions, as well as the PDEs, are all treated as soft constraints by lumping them into a weighted loss function, it is necessary to learn them simultaneously and there is no guarantee that the boundary and interface conditions can be satisfied exactly. This immediately causes difficulties in tuning the weights in the corresponding loss function and training the neural networks. To tackle these difficulties and guarantee the numerical accuracy, we propose to impose the boundary and interface conditions as hard constraints in PINNs by developing a novel neural network architecture. The resulting hard-constraint PINNs approach guarantees that both the boundary and interface conditions can be satisfied exactly or with a high degree of accuracy, and they are decoupled from the learning of the PDEs. Its efficiency is promisingly validated by some elliptic and parabolic interface optimal control problems.
Die studies are fundamental to quantifying ancient monetary production, providing insights into the relationship between coinage, politics, and history. The process requires tedious manual work, which limits the size of the corpora that can be studied. Few works have attempted to automate this task, and none have been properly released and evaluated from a computer vision perspective. We propose a fully automatic approach that introduces several innovations compared to previous methods. We rely on fast and robust local descriptors matching that is set automatically. Second, the core of our proposal is a clustering-based approach that uses an intrinsic metric (that does not need the ground truth labels) to determine its critical hyper-parameters. We validate the approach on two corpora of Greek coins, propose an automatic implementation and evaluation of previous baselines, and show that our approach significantly outperforms them.
Graph neural networks (GNN) are vulnerable to adversarial attacks, which aim to degrade the performance of GNNs through imperceptible changes on the graph. However, we find that in fact the prevalent meta-gradient-based attacks, which utilizes the gradient of the loss w.r.t the adjacency matrix, are biased towards training nodes. That is, their meta-gradient is determined by a training procedure of the surrogate model, which is solely trained on the training nodes. This bias manifests as an uneven perturbation, connecting two nodes when at least one of them is a labeled node, i.e., training node, while it is unlikely to connect two unlabeled nodes. However, these biased attack approaches are sub-optimal as they do not consider flipping edges between two unlabeled nodes at all. This means that they miss the potential attacked edges between unlabeled nodes that significantly alter the representation of a node. In this paper, we investigate the meta-gradients to uncover the root cause of the uneven perturbations of existing attacks. Based on our analysis, we propose a Meta-gradient-based attack method using contrastive surrogate objective (Metacon), which alleviates the bias in meta-gradient using a new surrogate loss. We conduct extensive experiments to show that Metacon outperforms existing meta gradient-based attack methods through benchmark datasets, while showing that alleviating the bias towards training nodes is effective in attacking the graph structure.
We propose a globally optimal Bayesian network structure discovery algorithm based on a progressively leveled scoring approach. Bayesian network structure discovery is a fundamental yet NP-hard problem in the field of probabilistic graphical models, and as the number of variables increases, memory usage grows exponentially. The simple and effective method proposed by Silander and Myllym\"aki has been widely applied in this field, as it incrementally calculates local scores to achieve global optimality. However, existing methods that utilize disk storage, while capable of handling networks with a larger number of variables, introduce issues such as latency, fragmentation, and additional overhead associated with disk I/O operations. To avoid these problems, we explore how to further enhance computational efficiency and reduce peak memory usage using only memory. We introduce an efficient hierarchical computation method that requires only a single traversal of all local structures, retaining only the data and information necessary for the current computation, thereby improving efficiency and significantly reducing memory requirements. Experimental results indicate that our method, when using only memory, not only reduces peak memory usage but also improves computational efficiency compared to existing methods, demonstrating good scalability for handling larger networks and exhibiting stable experimental results. Ultimately, we successfully achieved the processing of a Bayesian network with 28 variables using only memory.
Adaptive treatment assignment algorithms, such as bandit and reinforcement learning algorithms, are increasingly used in digital health intervention clinical trials. Causal inference and related data analyses are critical for evaluating digital health interventions, deciding how to refine the intervention, and deciding whether to roll-out the intervention more broadly. However the replicability of these analyses has received relatively little attention. This work investigates the replicability of statistical analyses from trials deploying adaptive treatment assignment algorithms. We demonstrate that many standard statistical estimators can be inconsistent and fail to be replicable across repetitions of the clinical trial, even as the sample size grows large. We show that this non-replicability is intimately related to properties of the adaptive algorithm itself. We introduce a formal definition of a "replicable bandit algorithm" and prove that under such algorithms, a wide variety of common statistical analyses are guaranteed to be consistent. We present both theoretical results and simulation studies based on a mobile health oral health self-care intervention. Our findings underscore the importance of designing adaptive algorithms with replicability in mind, especially for settings like digital health where deployment decisions rely heavily on replicated evidence. We conclude by discussing open questions on the connections between algorithm design, statistical inference, and experimental replicability.
Recently, graph neural networks (GNNs) have been widely used for document classification. However, most existing methods are based on static word co-occurrence graphs without sentence-level information, which poses three challenges:(1) word ambiguity, (2) word synonymity, and (3) dynamic contextual dependency. To address these challenges, we propose a novel GNN-based sparse structure learning model for inductive document classification. Specifically, a document-level graph is initially generated by a disjoint union of sentence-level word co-occurrence graphs. Our model collects a set of trainable edges connecting disjoint words between sentences and employs structure learning to sparsely select edges with dynamic contextual dependencies. Graphs with sparse structures can jointly exploit local and global contextual information in documents through GNNs. For inductive learning, the refined document graph is further fed into a general readout function for graph-level classification and optimization in an end-to-end manner. Extensive experiments on several real-world datasets demonstrate that the proposed model outperforms most state-of-the-art results, and reveal the necessity to learn sparse structures for each document.
Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.
Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.
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.
Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.
注冊地址： 北京市海淀區羊坊店路18號2幢3層301-191