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Adverse events are a serious issue in drug development and many prediction methods using machine learning have been developed. The random split cross-validation is the de facto standard for model building and evaluation in machine learning, but care should be taken in adverse event prediction because this approach tends to be overoptimistic compared with the real-world situation. The time split, which uses the time axis, is considered suitable for real-world prediction. However, the differences in model performance obtained using the time and random splits are not fully understood. To understand the differences, we compared the model performance between the time and random splits using eight types of compound information as input, eight adverse events as targets, and six machine learning algorithms. The random split showed higher area under the curve values than did the time split for six of eight targets. The chemical spaces of the training and test datasets of the time split were similar, suggesting that the concept of applicability domain is insufficient to explain the differences derived from the splitting. The area under the curve differences were smaller for the protein interaction than for the other datasets. Subsequent detailed analyses suggested the danger of confounding in the use of knowledge-based information in the time split. These findings indicate the importance of understanding the differences between the time and random splits in adverse event prediction and suggest that appropriate use of the splitting strategies and interpretation of results are necessary for the real-world prediction of adverse events.

The Mixture-of-Experts (MoE) technique can scale up the model size of Transformers with an affordable computational overhead. We point out that existing learning-to-route MoE methods suffer from the routing fluctuation issue, i.e., the target expert of the same input may change along with training, but only one expert will be activated for the input during inference. The routing fluctuation tends to harm sample efficiency because the same input updates different experts but only one is finally used. In this paper, we propose StableMoE with two training stages to address the routing fluctuation problem. In the first training stage, we learn a balanced and cohesive routing strategy and distill it into a lightweight router decoupled from the backbone model. In the second training stage, we utilize the distilled router to determine the token-to-expert assignment and freeze it for a stable routing strategy. We validate our method on language modeling and multilingual machine translation. The results show that StableMoE outperforms existing MoE methods in terms of both convergence speed and performance.

It is expensive to evaluate the results of Machine Translation(MT), which usually requires manual translation as a reference. Machine Translation Quality Estimation (QE) is a task of predicting the quality of machine translations without relying on any reference. Recently, the emergence of predictor-estimator framework which trains the predictor as a feature extractor and estimator as a QE predictor, and pre-trained language models(PLM) have achieved promising QE performance. However, we argue that there are still gaps between the predictor and the estimator in both data quality and training objectives, which preclude QE models from benefiting from a large number of parallel corpora more directly. Based on previous related work that have alleviated gaps to some extent, we propose a novel framework that provides a more accurate direct pretraining for QE tasks. In this framework, a generator is trained to produce pseudo data that is closer to the real QE data, and a estimator is pretrained on these data with novel objectives that are the same as the QE task. Experiments on widely used benchmarks show that our proposed framework outperforms existing methods, without using any pretraining models such as BERT.

This paper identifies and addresses a serious design bias of existing salient object detection (SOD) datasets, which unrealistically assume that each image should contain at least one clear and uncluttered salient object. This design bias has led to a saturation in performance for state-of-the-art SOD models when evaluated on existing datasets. However, these models are still far from satisfactory when applied to real-world scenes. Based on our analyses, we propose a new high-quality dataset and update the previous saliency benchmark. Specifically, our dataset, called Salient Objects in Clutter~\textbf{(SOC)}, includes images with both salient and non-salient objects from several common object categories. In addition to object category annotations, each salient image is accompanied by attributes that reflect common challenges in common scenes, which can help provide deeper insight into the SOD problem. Further, with a given saliency encoder, e.g., the backbone network, existing saliency models are designed to achieve mapping from the training image set to the training ground-truth set. We, therefore, argue that improving the dataset can yield higher performance gains than focusing only on the decoder design. With this in mind, we investigate several dataset-enhancement strategies, including label smoothing to implicitly emphasize salient boundaries, random image augmentation to adapt saliency models to various scenarios, and self-supervised learning as a regularization strategy to learn from small datasets. Our extensive results demonstrate the effectiveness of these tricks. We also provide a comprehensive benchmark for SOD, which can be found in our repository: //github.com/DengPingFan/SODBenchmark.

The dynamic response of the legged robot locomotion is non-Lipschitz and can be stochastic due to environmental uncertainties. To test, validate, and characterize the safety performance of legged robots, existing solutions on observed and inferred risk can be incomplete and sampling inefficient. Some formal verification methods suffer from the model precision and other surrogate assumptions. In this paper, we propose a scenario sampling based testing framework that characterizes the overall safety performance of a legged robot by specifying (i) where (in terms of a set of states) the robot is potentially safe, and (ii) how safe the robot is within the specified set. The framework can also help certify the commercial deployment of the legged robot in real-world environment along with human and compare safety performance among legged robots with different mechanical structures and dynamic properties. The proposed framework is further deployed to evaluate a group of state-of-the-art legged robot locomotion controllers from various model-based, deep neural network involved, and reinforcement learning based methods in the literature. Among a series of intended work domains of the studied legged robots (e.g. tracking speed on sloped surface, with abrupt changes on demanded velocity, and against adversarial push-over disturbances), we show that the method can adequately capture the overall safety characterization and the subtle performance insights. Many of the observed safety outcomes, to the best of our knowledge, have never been reported by the existing work in the legged robot literature.

Most object recognition approaches predominantly focus on learning discriminative visual patterns while overlooking the holistic object structure. Though important, structure modeling usually requires significant manual annotations and therefore is labor-intensive. In this paper, we propose to "look into object" (explicitly yet intrinsically model the object structure) through incorporating self-supervisions into the traditional framework. We show the recognition backbone can be substantially enhanced for more robust representation learning, without any cost of extra annotation and inference speed. Specifically, we first propose an object-extent learning module for localizing the object according to the visual patterns shared among the instances in the same category. We then design a spatial context learning module for modeling the internal structures of the object, through predicting the relative positions within the extent. These two modules can be easily plugged into any backbone networks during training and detached at inference time. Extensive experiments show that our look-into-object approach (LIO) achieves large performance gain on a number of benchmarks, including generic object recognition (ImageNet) and fine-grained object recognition tasks (CUB, Cars, Aircraft). We also show that this learning paradigm is highly generalizable to other tasks such as object detection and segmentation (MS COCO). Project page: //github.com/JDAI-CV/LIO.

Graph Neural Networks (GNNs), which generalize deep neural networks to graph-structured data, have drawn considerable attention and achieved state-of-the-art performance in numerous graph related tasks. However, existing GNN models mainly focus on designing graph convolution operations. The graph pooling (or downsampling) operations, that play an important role in learning hierarchical representations, are usually overlooked. In this paper, we propose a novel graph pooling operator, called Hierarchical Graph Pooling with Structure Learning (HGP-SL), which can be integrated into various graph neural network architectures. HGP-SL incorporates graph pooling and structure learning into a unified module to generate hierarchical representations of graphs. More specifically, the graph pooling operation adaptively selects a subset of nodes to form an induced subgraph for the subsequent layers. To preserve the integrity of graph's topological information, we further introduce a structure learning mechanism to learn a refined graph structure for the pooled graph at each layer. By combining HGP-SL operator with graph neural networks, we perform graph level representation learning with focus on graph classification task. Experimental results on six widely used benchmarks demonstrate the effectiveness of our proposed model.

It is always well believed that modeling relationships between objects would be helpful for representing and eventually describing an image. Nevertheless, there has not been evidence in support of the idea on image description generation. In this paper, we introduce a new design to explore the connections between objects for image captioning under the umbrella of attention-based encoder-decoder framework. Specifically, we present Graph Convolutional Networks plus Long Short-Term Memory (dubbed as GCN-LSTM) architecture that novelly integrates both semantic and spatial object relationships into image encoder. Technically, we build graphs over the detected objects in an image based on their spatial and semantic connections. The representations of each region proposed on objects are then refined by leveraging graph structure through GCN. With the learnt region-level features, our GCN-LSTM capitalizes on LSTM-based captioning framework with attention mechanism for sentence generation. Extensive experiments are conducted on COCO image captioning dataset, and superior results are reported when comparing to state-of-the-art approaches. More remarkably, GCN-LSTM increases CIDEr-D performance from 120.1% to 128.7% on COCO testing set.

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.

Image segmentation is still an open problem especially when intensities of the interested objects are overlapped due to the presence of intensity inhomogeneity (also known as bias field). To segment images with intensity inhomogeneities, a bias correction embedded level set model is proposed where Inhomogeneities are Estimated by Orthogonal Primary Functions (IEOPF). In the proposed model, the smoothly varying bias is estimated by a linear combination of a given set of orthogonal primary functions. An inhomogeneous intensity clustering energy is then defined and membership functions of the clusters described by the level set function are introduced to rewrite the energy as a data term of the proposed model. Similar to popular level set methods, a regularization term and an arc length term are also included to regularize and smooth the level set function, respectively. The proposed model is then extended to multichannel and multiphase patterns to segment colourful images and images with multiple objects, respectively. It has been extensively tested on both synthetic and real images that are widely used in the literature and public BrainWeb and IBSR datasets. Experimental results and comparison with state-of-the-art methods demonstrate that advantages of the proposed model in terms of bias correction and segmentation accuracy.