Deep learning models can extract predictive and actionable information from complex inputs. The richer the inputs, the better these models usually perform. However, models that leverage rich inputs (e.g., multi-modality) can be difficult to deploy widely, because some inputs may be missing at inference. Current popular solutions to this problem include marginalization, imputation, and training multiple models. Marginalization can obtain calibrated predictions but it is computationally costly and therefore only feasible for low dimensional inputs. Imputation may result in inaccurate predictions because it employs point estimates for missing variables and does not work well for high dimensional inputs (e.g., images). Training multiple models whereby each model takes different subsets of inputs can work well but requires knowing missing input patterns in advance. Furthermore, training and retaining multiple models can be costly. We propose an efficient way to learn both the conditional distribution using full inputs and the marginal distributions. Our method, Knockout, randomly replaces input features with appropriate placeholder values during training. We provide a theoretical justification of Knockout and show that it can be viewed as an implicit marginalization strategy. We evaluate Knockout in a wide range of simulations and real-world datasets and show that it can offer strong empirical performance.
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Geometric deep learning models, which incorporate the relevant molecular symmetries within the neural network architecture, have considerably improved the accuracy and data efficiency of predictions of molecular properties. Building on this success, we introduce 3DReact, a geometric deep learning model to predict reaction properties from three-dimensional structures of reactants and products. We demonstrate that the invariant version of the model is sufficient for existing reaction datasets. We illustrate its competitive performance on the prediction of activation barriers on the GDB7-22-TS, Cyclo-23-TS and Proparg-21-TS datasets in different atom-mapping regimes. We show that, compared to existing models for reaction property prediction, 3DReact offers a flexible framework that exploits atom-mapping information, if available, as well as geometries of reactants and products (in an invariant or equivariant fashion). Accordingly, it performs systematically well across different datasets, atom-mapping regimes, as well as both interpolation and extrapolation tasks.
Recently customized generation has significant potential, which uses as few as 3-5 user-provided images to train a model to synthesize new images of a specified subject. Though subsequent applications enhance the flexibility and diversity of customized generation, fine-grained control over the given subject acting like the person's pose is still lack of study. In this paper, we propose a PersonificationNet, which can control the specified subject such as a cartoon character or plush toy to act the same pose as a given referenced person's image. It contains a customized branch, a pose condition branch and a structure alignment module. Specifically, first, the customized branch mimics specified subject appearance. Second, the pose condition branch transfers the body structure information from the human to variant instances. Last, the structure alignment module bridges the structure gap between human and specified subject in the inference stage. Experimental results show our proposed PersonificationNet outperforms the state-of-the-art methods.
Machine learning models are increasingly used in areas such as loan approvals and hiring, yet they often function as black boxes, obscuring their decision-making processes. Transparency is crucial, and individuals need explanations to understand decisions, especially for the ones not desired by the user. Ethical and legal considerations require informing individuals of changes in input attribute values (features) that could lead to a desired outcome for the user. Our work aims to generate counterfactual explanations by considering causal dependencies between features. We present the CoGS (Counterfactual Generation with s(CASP)) framework that utilizes the goal-directed Answer Set Programming system s(CASP) to generate counterfactuals from rule-based machine learning models, specifically the FOLD-SE algorithm. CoGS computes realistic and causally consistent changes to attribute values taking causal dependencies between them into account. It finds a path from an undesired outcome to a desired one using counterfactuals. We present details of the CoGS framework along with its evaluation.
Learning rate schedulers have shown great success in speeding up the convergence of learning algorithms in practice. However, their convergence to a minimum has not been proven theoretically. This difficulty mainly arises from the fact that, while traditional convergence analysis prescribes to monotonically decreasing (or constant) learning rates, schedulers opt for rates that often increase and decrease through the training epochs. In this work, we aim to bridge the gap by proposing a probabilistic learning rate scheduler (PLRS), that does not conform to the monotonically decreasing condition, with provable convergence guarantees. In addition to providing detailed convergence proofs, we also show experimental results where the proposed PLRS performs competitively as other state-of-the-art learning rate schedulers across a variety of datasets and architectures.
Dynamic Selection (DS), where base classifiers are chosen from a classifier's pool for each new instance at test time, has shown to be highly effective in pattern recognition. However, instability and redundancy in the classifier pools can impede computational efficiency and accuracy in dynamic ensemble selection. This paper introduces a meta-learning recommendation system (MLRS) to recommend the optimal pool generation scheme for DES methods tailored to individual datasets. The system employs a meta-model built from dataset meta-features to predict the most suitable pool generation scheme and DES method for a given dataset. Through an extensive experimental study encompassing 288 datasets, we demonstrate that this meta-learning recommendation system outperforms traditional fixed pool or DES method selection strategies, highlighting the efficacy of a meta-learning approach in refining DES method selection. The source code, datasets, and supplementary results can be found in this project's GitHub repository: //github.com/Menelau/MLRS-PDS.
Incorporating prior knowledge into pre-trained language models has proven to be effective for knowledge-driven NLP tasks, such as entity typing and relation extraction. Current pre-training procedures usually inject external knowledge into models by using knowledge masking, knowledge fusion and knowledge replacement. However, factual information contained in the input sentences have not been fully mined, and the external knowledge for injecting have not been strictly checked. As a result, the context information cannot be fully exploited and extra noise will be introduced or the amount of knowledge injected is limited. To address these issues, we propose MLRIP, which modifies the knowledge masking strategies proposed by ERNIE-Baidu, and introduce a two-stage entity replacement strategy. Extensive experiments with comprehensive analyses illustrate the superiority of MLRIP over BERT-based models in military knowledge-driven NLP tasks.
This dissertation studies a fundamental open challenge in deep learning theory: why do deep networks generalize well even while being overparameterized, unregularized and fitting the training data to zero error? In the first part of the thesis, we will empirically study how training deep networks via stochastic gradient descent implicitly controls the networks' capacity. Subsequently, to show how this leads to better generalization, we will derive {\em data-dependent} {\em uniform-convergence-based} generalization bounds with improved dependencies on the parameter count. Uniform convergence has in fact been the most widely used tool in deep learning literature, thanks to its simplicity and generality. Given its popularity, in this thesis, we will also take a step back to identify the fundamental limits of uniform convergence as a tool to explain generalization. In particular, we will show that in some example overparameterized settings, {\em any} uniform convergence bound will provide only a vacuous generalization bound. With this realization in mind, in the last part of the thesis, we will change course and introduce an {\em empirical} technique to estimate generalization using unlabeled data. Our technique does not rely on any notion of uniform-convergece-based complexity and is remarkably precise. We will theoretically show why our technique enjoys such precision. We will conclude by discussing how future work could explore novel ways to incorporate distributional assumptions in generalization bounds (such as in the form of unlabeled data) and explore other tools to derive bounds, perhaps by modifying uniform convergence or by developing completely new tools altogether.
The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.
Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.
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