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Many crucial scientific problems involve designing novel molecules with desired properties, which can be formulated as an expensive black-box optimization problem over the discrete chemical space. Computational methods have achieved initial success but still struggle with simultaneously optimizing multiple competing properties in a sample-efficient manner. In this work, we propose a multi-objective Bayesian optimization (MOBO) algorithm leveraging the hypernetwork-based GFlowNets (HN-GFN) as an acquisition function optimizer, with the purpose of sampling a diverse batch of candidate molecular graphs from an approximate Pareto front. Using a single preference-conditioned hypernetwork, HN-GFN learns to explore various trade-offs between objectives. Inspired by reinforcement learning, we further propose a hindsight-like off-policy strategy to share high-performing molecules among different preferences in order to speed up learning for HN-GFN. Through synthetic experiments, we illustrate that HN-GFN has adequate capacity to generalize over preferences. Extensive experiments show that our framework outperforms the best baselines by a large margin in terms of hypervolume in various real-world MOBO settings.

The information bottleneck (IB) approach, initially introduced by [1] to assess the compression-relevance tradeoff for a remote source coding problem in communication, quickly gains popularity recently in its application to modern machine learning (ML). Unlike the use of most - if not all - IB in the literature, either for the analysis of, say deep neural networks, or as an optimization objective, in this paper, we propose to address the secrecy issue in ML, by considering the fundamental model of Gaussian mixture classification. We derive, for the first time, closed-form achievable bounds for the IB problem under the above setting, and provide precise characterization of the underlying performance-secrecy tradeoff. Experiments on both synthetic and real-world data are performed to confirm the satisfactory performance of the proposed scheme.

Recently, various normalization layers have been proposed to stabilize the training of deep neural networks. Among them, group normalization is a generalization of layer normalization and instance normalization by allowing a degree of freedom in the number of groups it uses. However, to determine the optimal number of groups, trial-and-error-based hyperparameter tuning is required, and such experiments are time-consuming. In this study, we discuss a reasonable method for setting the number of groups. First, we find that the number of groups influences the gradient behavior of the group normalization layer. Based on this observation, we derive the ideal number of groups, which calibrates the gradient scale to facilitate gradient descent optimization. Our proposed number of groups is theoretically grounded, architecture-aware, and can provide a proper value in a layer-wise manner for all layers. The proposed method exhibited improved performance over existing methods in numerous neural network architectures, tasks, and datasets.

In this paper, we propose SCANING, an unsupervised framework for paraphrasing via controlled noise injection. We focus on the novel task of paraphrasing algebraic word problems having practical applications in online pedagogy as a means to reduce plagiarism as well as ensure understanding on the part of the student instead of rote memorization. This task is more complex than paraphrasing general-domain corpora due to the difficulty in preserving critical information for solution consistency of the paraphrased word problem, managing the increased length of the text and ensuring diversity in the generated paraphrase. Existing approaches fail to demonstrate adequate performance on at least one, if not all, of these facets, necessitating the need for a more comprehensive solution. To this end, we model the noising search space as a composition of contextual and syntactic aspects and sample noising functions consisting of either one or both aspects. This allows for learning a denoising function that operates over both aspects and produces semantically equivalent and syntactically diverse outputs through grounded noise injection. The denoising function serves as a foundation for learning a paraphrasing function which operates solely in the input-paraphrase space without carrying any direct dependency on noise. We demonstrate SCANING considerably improves performance in terms of both semantic preservation and producing diverse paraphrases through extensive automated and manual evaluation across 4 datasets.

Few-shot image classification aims to classify unseen classes with limited labeled samples. Recent works benefit from the meta-learning process with episodic tasks and can fast adapt to class from training to testing. Due to the limited number of samples for each task, the initial embedding network for meta learning becomes an essential component and can largely affects the performance in practice. To this end, many pre-trained methods have been proposed, and most of them are trained in supervised way with limited transfer ability for unseen classes. In this paper, we proposed to train a more generalized embedding network with self-supervised learning (SSL) which can provide slow and robust representation for downstream tasks by learning from the data itself. We evaluate our work by extensive comparisons with previous baseline methods on two few-shot classification datasets ({\em i.e.,} MiniImageNet and CUB). Based on the evaluation results, the proposed method achieves significantly better performance, i.e., improve 1-shot and 5-shot tasks by nearly \textbf{3\%} and \textbf{4\%} on MiniImageNet, by nearly \textbf{9\%} and \textbf{3\%} on CUB. Moreover, the proposed method can gain the improvement of (\textbf{15\%}, \textbf{13\%}) on MiniImageNet and (\textbf{15\%}, \textbf{8\%}) on CUB by pretraining using more unlabeled data. Our code will be available at \hyperref[//github.com/phecy/SSL-FEW-SHOT.]{//github.com/phecy/ssl-few-shot.}

Many tasks in natural language processing can be viewed as multi-label classification problems. However, most of the existing models are trained with the standard cross-entropy loss function and use a fixed prediction policy (e.g., a threshold of 0.5) for all the labels, which completely ignores the complexity and dependencies among different labels. In this paper, we propose a meta-learning method to capture these complex label dependencies. More specifically, our method utilizes a meta-learner to jointly learn the training policies and prediction policies for different labels. The training policies are then used to train the classifier with the cross-entropy loss function, and the prediction policies are further implemented for prediction. Experimental results on fine-grained entity typing and text classification demonstrate that our proposed method can obtain more accurate multi-label classification results.

Video anomaly detection under weak labels is formulated as a typical multiple-instance learning problem in previous works. In this paper, we provide a new perspective, i.e., a supervised learning task under noisy labels. In such a viewpoint, as long as cleaning away label noise, we can directly apply fully supervised action classifiers to weakly supervised anomaly detection, and take maximum advantage of these well-developed classifiers. For this purpose, we devise a graph convolutional network to correct noisy labels. Based upon feature similarity and temporal consistency, our network propagates supervisory signals from high-confidence snippets to low-confidence ones. In this manner, the network is capable of providing cleaned supervision for action classifiers. During the test phase, we only need to obtain snippet-wise predictions from the action classifier without any extra post-processing. Extensive experiments on 3 datasets at different scales with 2 types of action classifiers demonstrate the efficacy of our method. Remarkably, we obtain the frame-level AUC score of 82.12% on UCF-Crime.

With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.

While existing machine learning models have achieved great success for sentiment classification, they typically do not explicitly capture sentiment-oriented word interaction, which can lead to poor results for fine-grained analysis at the snippet level (a phrase or sentence). Factorization Machine provides a possible approach to learning element-wise interaction for recommender systems, but they are not directly applicable to our task due to the inability to model contexts and word sequences. In this work, we develop two Position-aware Factorization Machines which consider word interaction, context and position information. Such information is jointly encoded in a set of sentiment-oriented word interaction vectors. Compared to traditional word embeddings, SWI vectors explicitly capture sentiment-oriented word interaction and simplify the parameter learning. Experimental results show that while they have comparable performance with state-of-the-art methods for document-level classification, they benefit the snippet/sentence-level sentiment analysis.