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Effective transfer learning for molecular property prediction has shown considerable strength in addressing insufficient labeled molecules. Many existing methods either disregard the quantitative relationship between source and target properties, risking negative transfer, or require intensive training on target tasks. To quantify transferability concerning task-relatedness, we propose Principal Gradient-based Measurement (PGM) for transferring molecular property prediction ability. First, we design an optimization-free scheme to calculate a principal gradient for approximating the direction of model optimization on a molecular property prediction dataset. We have analyzed the close connection between the principal gradient and model optimization through mathematical proof. PGM measures the transferability as the distance between the principal gradient obtained from the source dataset and that derived from the target dataset. Then, we perform PGM on various molecular property prediction datasets to build a quantitative transferability map for source dataset selection. Finally, we evaluate PGM on multiple combinations of transfer learning tasks across 12 benchmark molecular property prediction datasets and demonstrate that it can serve as fast and effective guidance to improve the performance of a target task. This work contributes to more efficient discovery of drugs, materials, and catalysts by offering a task-relatedness quantification prior to transfer learning and understanding the relationship between chemical properties. Transfer learning is known to enhance molecular property prediction in limited data sets, however, negative transfer due to insufficient relatedness between source and target tasks continues to be a major challenge. Here, the authors develop a principal gradient-based measurement to evaluate the quantitative transferability from the source property to the target property before applying transfer learning, significantly improving the transfer learning performance. [ABSTRACT FROM AUTHOR]

In recent years, deep learning-based methods have been extensively developed to diagnose Prostate Cancer (PCa) with bi-parametric Magnetic Resonance Imaging (bpMRI) images. Due to the vague characteristic of PCa bpMRI images, the spacial lesion annotations and grading annotations inevitably contain some noises, which has a serious impact on the performance of deep learning models for the diagnosis of PCa. Furthermore, the similar background features of PCa bpMRI image also disturb the prediction performance of deep learning models. In this paper, we propose a two-branch Noise-Resistant Distillation Network (NRD-Net) for the accurate diagnosis of PCa with bpMRI images. Firstly, the influence of irrelevant background on the classification can be reduced by segmenting the labeled constrained classification response maps. Then a novel confidence-based binarization segmentation scheme and a multi-branch online distillation classification scheme are proposed to reduce the spatial and grading noises simultaneously. Extensive experiments are conducted on a private dataset and the public PROSTATEx-2 dataset. For the private dataset, the proposed network obtains the best performance for GG prediction, achieving a mean quadratic weighted Kappa of 0.5115 and a mean positive predictive value (PPV) of 0.9506. For the public dataset, the proposed method achieves state-of-the-art results of 0.5058 Kappa and 0.9473 PPV. [ABSTRACT FROM AUTHOR]

In recent years, the convolutional segmentation network has achieved remarkable performance in the computer vision area. However, training a practicable segmentation network is time- and resource-consuming. In this paper, focusing on the semantic image segmentation task, we attempt to disassemble a convolutional segmentation network into category-aware convolution kernels and achieve customizable tasks without additional training by utilizing those kernels. The core of disassembling convolutional segmentation networks is how to identify the relevant convolution kernels for a specific category. According to the encoder-decoder network architecture, the disassembling framework, named Disassembler, is devised to be composed of the forward channel-wise activation attribution and backward gradient attribution. In the forward channel-wise activation attribution process, for each image, the activation values of each feature map in the high-confidence mask area are summed into category-aware probability vectors. In the backward gradient attribution process, the positive gradients w.r.t. each feature map in the high-confidence mask area are summed into a relative coefficient vector for each category. With the cooperation of two vectors, the Disassembler can effectively disassemble category-aware convolution kernels. Extensive experiments demonstrate that the proposed Disassembler can accomplish the category-customizable task without additional training. The disassembled category-aware sub-network achieves comparable performance without any finetuning and will outperform existing state-of-the-art methods with one epoch of finetuning. [ABSTRACT FROM AUTHOR]

We aimed to develop an explainable and reliable method to diagnose cysts and tumors of the jaw with massive panoramic radiographs of healthy peoples based on deep learning, since collecting and labeling massive lesion samples are time-consuming, and existing deep learning-based methods lack explainability. Based on the collected 872 lesion samples and 10,000 healthy samples, a two-branch network was proposed for classifying the cysts and tumors of the jaw. The two-branch network is firstly pretrained on massive panoramic radiographs of healthy peoples, then is trained for classifying the sample categories and segmenting the lesion area. Totally, 200 healthy samples and 87 lesion samples were included in the testing stage. The average accuracy, precision, sensitivity, specificity, and F1 score of classification are 88.72%, 65.81%, 66.56%, 92.66%, and 66.14%, respectively. The average accuracy, precision, sensitivity, specificity, and F1 score of classification will reach 90.66%, 85.23%, 84.27%, 93.50%, and 84.74%, if only classifying the lesion samples and healthy samples. The proposed method showed encouraging performance in the diagnosis of cysts and tumors of the jaw. The classified categories and segmented lesion areas serve as the diagnostic basis for further diagnosis, which provides a reliable tool for diagnosing jaw tumors and cysts. [ABSTRACT FROM AUTHOR]

Image-based nondestructive textile fiber identification is a challenging computer vision problem, that is practically useful in fashion, decoration, and design. Although deep learning now outperforms humans in many scenarios such as face and object recognition, image-based fiber identification is still an open problem for deep learning given imbalanced sample and small sample size samples. In this paper, we propose the Component Unmixing Network (CU-Net) for nondestructive textile fiber identification. CU-Net learns effective representations given imbalanced sample and small sample size samples to achieve high-performance textile fiber identification. CU-Net comprises a Deep Feature Extraction Module (DFE-Module) and a Component Unmixing Module (CU-Module). Initially, mixed deep features are extracted by DFE-Module from the input textile patches. Then, CU-Module is employed to extract unmixed representations of different fibers from the mixed deep features. In CU-Module, we introduce a self-interchange and a restraining loss to reduce the mixture between representations of different fibers. Furthermore, we extend CU-Net to the proportion analysis task with very good effect. Extensive experiments demonstrate that: (1) self-interchange and the restraining loss effectively unmix different fiber representations and improve fiber identification accuracy; and (2) CU-Net achieves more accurate fiber identification than the current state-of-the-art multi-label classification methods. [ABSTRACT FROM AUTHOR]