No abstract

Class Activation Mapping (CAM) has been widely adopted to generate saliency maps which provides visual explanations for deep neural networks (DNNs). The saliency maps are conventionally generated by fusing the channels of the target feature map using a weighted average scheme. It is a weak model for the inter-channel relation, in the sense that it only models the relation among channels in a contrastive way (i.e., channels that play key roles in the prediction are given higher weights for them to stand out in the fusion). The collaborative relation, which makes the channels work together to provide cross reference, has been ignored. Furthermore, the model has neglected the intra-channel relation thoroughly. In this paper, we address this problem by introducing Conceptor learning into CAM generation. Conceptor leaning has been originally proposed to model the patterns of state changes in recurrent neural networks (RNNs). By relaxing the dependency of Conceptor learning to RNNs, we make Conceptor-CAM not only generalizable to more DNN architectures but also able to learn both the inter-and intra-channel relations for better saliency map generation. Moreover, we have enabled the use of Boolean operations to combine the positive and pseudo-negative evidences, which has made the CAM inference more robust and comprehensive. The effectiveness of Conceptor-CAM has been validated with both formal verifications and experiments on the dataset of the largest scale in literature. The experimental results show that Conceptor-CAM is compatible with and can bring significant improvement to all well recognized CAM-based methods, and has outperformed the state-of-the-art methods by 43.14% ∼ 72.79% (88.39% ∼ 168.15%) on ILSVRC2012 in Average Increase (Drop), 15.42% ∼ 42.55% (47.09% ∼ 372.09%) on VOC, and 17.43% ∼ 31.32% (47.54% ∼ 206.45%) on COCO, respectively.

Anatomical Therapeutic Chemical (ATC) classification for compounds/drugs plays an important role in drug development and basic research. However, previous methods depend on interactions extracted from STITCH dataset which may make it depend on lab experiments. We present a pilot study to explore the possibility of conducting the ATC prediction solely based on the molecular structures. The motivation is to eliminate the reliance on the costly lab experiments so that the characteristics of a drug can be pre-assessed for better decision-making and effort-saving before the actual development. To this end, we construct a new benchmark consisting of 4545 compounds which is with larger scale than the one used in previous study. A light-weight prediction model is proposed. The model is with better explainability in the sense that it is consists of a straightforward tokenization that extracts and embeds statistically and physicochemically meaningful tokens, and a deep network backed by a set of pyramid kernels to capture multi-resolution chemical structural characteristics. Its efficacy has been validated in the experiments where it outperforms the state-of-the-art methods by 15.53% in accuracy and by 69.66% in terms of efficiency. We make the benchmark dataset, source code and web server open to ease the reproduction of this study.