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Hamiltonian prediction is a versatile formulation to leverage machine learning for solving molecular science problems. Yet, its applicability is limited by insufficient labeled data for training. In this work, we highlight that Hamiltonian prediction possesses a self-consistency principle, based on which we propose an exact training method that does not require labeled data. This merit addresses the data scarcity difficulty, and distinguishes the task from other property prediction formulations with unique benefits: (1) self-consistency training enables the model to be trained on a large amount of unlabeled data, hence substantially enhances generalization; (2) self-consistency training is more efficient than labeling data with DFT for supervised training, since it is an amortization of DFT calculation over a set of molecular structures. We empirically demonstrate the better generalization in data-scarce and out-of-distribution scenarios, and the better efficiency from the amortization. These benefits push forward the applicability of Hamiltonian prediction to an ever larger scale.

Recent years have witnessed the success of recurrent neural network (RNN) models in time series classification (TSC). However, neural networks (NNs) are vulnerable to adversarial samples, which cause real-life adversarial attacks that undermine the robustness of AI models. To date, most existing attacks target at feed-forward NNs and image recognition tasks, but they cannot perform well on RNN-based TSC. This is due to the cyclical computation of RNN, which prevents direct model differentiation. In addition, the high visual sensitivity of time series to perturbations also poses challenges to local objective optimization of adversarial samples. In this paper, we propose an efficient method called TSFool to craft highly-imperceptible adversarial time series for RNN-based TSC. The core idea is a new global optimization objective known as "Camouflage Coefficient" that captures the imperceptibility of adversarial samples from the class distribution. Based on this, we reduce the adversarial attack problem to a multi-objective optimization problem that enhances the perturbation quality. Furthermore, to speed up the optimization process, we propose to use a representation model for RNN to capture deeply embedded vulnerable samples whose features deviate from the latent manifold. Experiments on 11 UCR and UEA datasets showcase that TSFool significantly outperforms six white-box and three black-box benchmark attacks in terms of effectiveness, efficiency and imperceptibility from various perspectives including standard measure, human study and real-world defense.

Artificial neural networks (ANNs) are highly flexible predictive models. However, reliably quantifying uncertainty for their predictions is a continuing challenge. There has been much recent work on "recalibration" of predictive distributions for ANNs, so that forecast probabilities for events of interest are consistent with certain frequency evaluations of them. Uncalibrated probabilistic forecasts are of limited use for many important decision-making tasks. To address this issue, we propose a localized recalibration of ANN predictive distributions using the dimension-reduced representation of the input provided by the ANN hidden layers. Our novel method draws inspiration from recalibration techniques used in the literature on approximate Bayesian computation and likelihood-free inference methods. Most existing calibration methods for ANNs can be thought of as calibrating either on the input layer, which is difficult when the input is high-dimensional, or the output layer, which may not be sufficiently flexible. Through a simulation study, we demonstrate that our method has good performance compared to alternative approaches, and explore the benefits that can be achieved by localizing the calibration based on different layers of the network. Finally, we apply our proposed method to a diamond price prediction problem, demonstrating the potential of our approach to improve prediction and uncertainty quantification in real-world applications.

Graph neural networks (GNNs) have been a hot spot of recent research and are widely utilized in diverse applications. However, with the use of huger data and deeper models, an urgent demand is unsurprisingly made to accelerate GNNs for more efficient execution. In this paper, we provide a comprehensive survey on acceleration methods for GNNs from an algorithmic perspective. We first present a new taxonomy to classify existing acceleration methods into five categories. Based on the classification, we systematically discuss these methods and highlight their correlations. Next, we provide comparisons from aspects of the efficiency and characteristics of these methods. Finally, we suggest some promising prospects for future research.

Recently, various auxiliary tasks have been proposed to accelerate representation learning and improve sample efficiency in deep reinforcement learning (RL). However, existing auxiliary tasks do not take the characteristics of RL problems into consideration and are unsupervised. By leveraging returns, the most important feedback signals in RL, we propose a novel auxiliary task that forces the learnt representations to discriminate state-action pairs with different returns. Our auxiliary loss is theoretically justified to learn representations that capture the structure of a new form of state-action abstraction, under which state-action pairs with similar return distributions are aggregated together. In low data regime, our algorithm outperforms strong baselines on complex tasks in Atari games and DeepMind Control suite, and achieves even better performance when combined with existing auxiliary tasks.

Recently, neural networks have been widely used in e-commerce recommender systems, owing to the rapid development of deep learning. We formalize the recommender system as a sequential recommendation problem, intending to predict the next items that the user might be interacted with. Recent works usually give an overall embedding from a user's behavior sequence. However, a unified user embedding cannot reflect the user's multiple interests during a period. In this paper, we propose a novel controllable multi-interest framework for the sequential recommendation, called ComiRec. Our multi-interest module captures multiple interests from user behavior sequences, which can be exploited for retrieving candidate items from the large-scale item pool. These items are then fed into an aggregation module to obtain the overall recommendation. The aggregation module leverages a controllable factor to balance the recommendation accuracy and diversity. We conduct experiments for the sequential recommendation on two real-world datasets, Amazon and Taobao. Experimental results demonstrate that our framework achieves significant improvements over state-of-the-art models. Our framework has also been successfully deployed on the offline Alibaba distributed cloud platform.

Deep neural networks (DNN) have achieved unprecedented success in numerous machine learning tasks in various domains. However, the existence of adversarial examples has raised concerns about applying deep learning to safety-critical applications. As a result, we have witnessed increasing interests in studying attack and defense mechanisms for DNN models on different data types, such as images, graphs and text. Thus, it is necessary to provide a systematic and comprehensive overview of the main threats of attacks and the success of corresponding countermeasures. In this survey, we review the state of the art algorithms for generating adversarial examples and the countermeasures against adversarial examples, for the three popular data types, i.e., images, graphs and text.

Advanced methods of applying deep learning to structured data such as graphs have been proposed in recent years. In particular, studies have focused on generalizing convolutional neural networks to graph data, which includes redefining the convolution and the downsampling (pooling) operations for graphs. The method of generalizing the convolution operation to graphs has been proven to improve performance and is widely used. However, the method of applying downsampling to graphs is still difficult to perform and has room for improvement. In this paper, we propose a graph pooling method based on self-attention. Self-attention using graph convolution allows our pooling method to consider both node features and graph topology. To ensure a fair comparison, the same training procedures and model architectures were used for the existing pooling methods and our method. The experimental results demonstrate that our method achieves superior graph classification performance on the benchmark datasets using a reasonable number of parameters.

Current state-of-the-art semantic role labeling (SRL) uses a deep neural network with no explicit linguistic features. However, prior work has shown that gold syntax trees can dramatically improve SRL decoding, suggesting the possibility of increased accuracy from explicit modeling of syntax. In this work, we present linguistically-informed self-attention (LISA): a neural network model that combines multi-head self-attention with multi-task learning across dependency parsing, part-of-speech tagging, predicate detection and SRL. Unlike previous models which require significant pre-processing to prepare linguistic features, LISA can incorporate syntax using merely raw tokens as input, encoding the sequence only once to simultaneously perform parsing, predicate detection and role labeling for all predicates. Syntax is incorporated by training one attention head to attend to syntactic parents for each token. Moreover, if a high-quality syntactic parse is already available, it can be beneficially injected at test time without re-training our SRL model. In experiments on CoNLL-2005 SRL, LISA achieves new state-of-the-art performance for a model using predicted predicates and standard word embeddings, attaining 2.5 F1 absolute higher than the previous state-of-the-art on newswire and more than 3.5 F1 on out-of-domain data, nearly 10% reduction in error. On ConLL-2012 English SRL we also show an improvement of more than 2.5 F1. LISA also out-performs the state-of-the-art with contextually-encoded (ELMo) word representations, by nearly 1.0 F1 on news and more than 2.0 F1 on out-of-domain text.

The potential of graph convolutional neural networks for the task of zero-shot learning has been demonstrated recently. These models are highly sample efficient as related concepts in the graph structure share statistical strength allowing generalization to new classes when faced with a lack of data. However, knowledge from distant nodes can get diluted when propagating through intermediate nodes, because current approaches to zero-shot learning use graph propagation schemes that perform Laplacian smoothing at each layer. We show that extensive smoothing does not help the task of regressing classifier weights in zero-shot learning. In order to still incorporate information from distant nodes and utilize the graph structure, we propose an Attentive Dense Graph Propagation Module (ADGPM). ADGPM allows us to exploit the hierarchical graph structure of the knowledge graph through additional connections. These connections are added based on a node's relationship to its ancestors and descendants and an attention scheme is further used to weigh their contribution depending on the distance to the node. Finally, we illustrate that finetuning of the feature representation after training the ADGPM leads to considerable improvements. Our method achieves competitive results, outperforming previous zero-shot learning approaches.