Using Neural Networks for Classification Tasks — Some Experiments on Datasets and Practical Advice

1992 ◽  
Vol 43 (3) ◽  
pp. 215-226
Author(s):  
Anna Hart
2019 ◽  
Vol 28 (6) ◽  
pp. 1177-1183
Author(s):  
Pengyuan Zhang ◽  
Hangting Chen ◽  
Haichuan Bai ◽  
Qingsheng Yuan

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Dejun Jiang ◽  
Zhenxing Wu ◽  
Chang-Yu Hsieh ◽  
Guangyong Chen ◽  
Ben Liao ◽  
...  

AbstractGraph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods. In this study, based on 11 public datasets covering various property endpoints, the predictive capacity and computational efficiency of the prediction models developed by eight machine learning (ML) algorithms, including four descriptor-based models (SVM, XGBoost, RF and DNN) and four graph-based models (GCN, GAT, MPNN and Attentive FP), were extensively tested and compared. The results demonstrate that on average the descriptor-based models outperform the graph-based models in terms of prediction accuracy and computational efficiency. SVM generally achieves the best predictions for the regression tasks. Both RF and XGBoost can achieve reliable predictions for the classification tasks, and some of the graph-based models, such as Attentive FP and GCN, can yield outstanding performance for a fraction of larger or multi-task datasets. In terms of computational cost, XGBoost and RF are the two most efficient algorithms and only need a few seconds to train a model even for a large dataset. The model interpretations by the SHAP method can effectively explore the established domain knowledge for the descriptor-based models. Finally, we explored use of these models for virtual screening (VS) towards HIV and demonstrated that different ML algorithms offer diverse VS profiles. All in all, we believe that the off-the-shelf descriptor-based models still can be directly employed to accurately predict various chemical endpoints with excellent computability and interpretability.


Author(s):  
Le Hui ◽  
Xiang Li ◽  
Chen Gong ◽  
Meng Fang ◽  
Joey Tianyi Zhou ◽  
...  

Convolutional Neural Networks (CNNs) have shown great power in various classification tasks and have achieved remarkable results in practical applications. However, the distinct learning difficulties in discriminating different pairs of classes are largely ignored by the existing networks. For instance, in CIFAR-10 dataset, distinguishing cats from dogs is usually harder than distinguishing horses from ships. By carefully studying the behavior of CNN models in the training process, we observe that the confusion level of two classes is strongly correlated with their angular separability in the feature space. That is, the larger the inter-class angle is, the lower the confusion will be. Based on this observation, we propose a novel loss function dubbed “Inter-Class Angular Loss” (ICAL), which explicitly models the class correlation and can be directly applied to many existing deep networks. By minimizing the proposed ICAL, the networks can effectively discriminate the examples in similar classes by enlarging the angle between their corresponding class vectors. Thorough experimental results on a series of vision and nonvision datasets confirm that ICAL critically improves the discriminative ability of various representative deep neural networks and generates superior performance to the original networks with conventional softmax loss.


2018 ◽  
Vol 2018 ◽  
pp. 1-15 ◽  
Author(s):  
Qi Zhao ◽  
Shuchang Lyu ◽  
Boxue Zhang ◽  
Wenquan Feng

Convolutional neural networks (CNNs) are becoming more and more popular today. CNNs now have become a popular feature extractor applying to image processing, big data processing, fog computing, etc. CNNs usually consist of several basic units like convolutional unit, pooling unit, activation unit, and so on. In CNNs, conventional pooling methods refer to 2×2 max-pooling and average-pooling, which are applied after the convolutional or ReLU layers. In this paper, we propose a Multiactivation Pooling (MAP) Method to make the CNNs more accurate on classification tasks without increasing depth and trainable parameters. We add more convolutional layers before one pooling layer and expand the pooling region to 4×4, 8×8, 16×16, and even larger. When doing large-scale subsampling, we pick top-k activation, sum up them, and constrain them by a hyperparameter σ. We pick VGG, ALL-CNN, and DenseNets as our baseline models and evaluate our proposed MAP method on benchmark datasets: CIFAR-10, CIFAR-100, SVHN, and ImageNet. The classification results are competitive.


1999 ◽  
Vol 11 (3) ◽  
pp. 783-802 ◽  
Author(s):  
Randal A. Koene ◽  
Yoshio Takane

Neural networks are often employed as tools in classification tasks. The use of large networks increases the likelihood of the task's being learned, although it may also lead to increased complexity. Pruning is an effective way of reducing the complexity of large networks. We present discriminant components pruning (DCP), a method of pruning matrices of summed contributions between layers of a neural network. Attempting to interpret the underlying functions learned by the network can be aided by pruning the network. Generalization performance should be maintained at its optimal level following pruning. We demonstrate DCP's effectiveness at maintaining generalization performance, applicability to a wider range of problems, and the usefulness of such pruning for network interpretation. Possible enhancements are discussed for the identification of the optimal reduced rank and inclusion of nonlinear neural activation functions in the pruning algorithm.


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