Deep learning is an important branch of artificial intelligence that has been successfully applied into medicine and two-dimensional ligand design. The three-dimensional (3D) ligand generation in the 3D pocket of protein target is an interesting and challenging issue for drug design by deep learning. Here, the MolAICal software is introduced to supply a way for generating 3D drugs in the 3D pocket of protein targets by combining with merits of deep learning model and classical algorithm. The MolAICal software mainly contains two modules for 3D drug design. In the first module of MolAICal, it employs the genetic algorithm, deep learning model trained by FDA-approved drug fragments and Vinardo score fitting on the basis of PDBbind database for drug design. In the second module, it uses deep learning generative model trained by drug-like molecules of ZINC database and molecular docking invoked by Autodock Vina automatically. Besides, the Lipinski’s rule of five, Pan-assay interference compounds (PAINS), synthetic accessibility (SA) and other user-defined rules are introduced for filtering out unwanted ligands in MolAICal. To show the drug design modules of MolAICal, the membrane protein glucagon receptor and non-membrane protein SARS-CoV-2 main protease are chosen as the investigative drug targets. The results show MolAICal can generate the various and novel ligands with good binding scores and appropriate XLOGP values. We believe that MolAICal can use the advantages of deep learning model and classical programming for designing 3D drugs in protein pocket. MolAICal is freely for any nonprofit purpose and accessible at https://molaical.github.io.

The sudden deterioration of patients with novel coronavirus disease 2019 (COVID-19) into critical illness is of major concern. It is imperative to identify these patients early. We show that a deep learning-based survival model can predict the risk of COVID-19 patients developing critical illness based on clinical characteristics at admission. We develop this model using a cohort of 1590 patients from 575 medical centers, with internal validation performance of concordance index 0.894 We further validate the model on three separate cohorts from Wuhan, Hubei and Guangdong provinces consisting of 1393 patients with concordance indexes of 0.890, 0.852 and 0.967 respectively. This model is used to create an online calculation tool designed for patient triage at admission to identify patients at risk of severe illness, ensuring that patients at greatest risk of severe illness receive appropriate care as early as possible and allow for effective allocation of health resources.

Despite the recent success of end-to-end learned representations, hand-crafted optical flow features are still widely used in video analysis tasks. To fill this gap, we propose TVNet, a novel end-to-end trainable neural network, to learn optical-flow-like features from data. TVNet subsumes a specific optical flow solver, the TV-L1 method, and is initialized by unfolding its optimization iterations as neural layers. TVNet can therefore be used directly without any extra learning. Moreover, it can be naturally concatenated with other task-specific networks to formulate an end-to-end architecture, thus making our method more efficient than current multi-stage approaches by avoiding the need to pre-compute and store features on disk. Finally, the parameters of the TVNet can be further fine-tuned by end-to-end training. This enables TVNet to learn richer and task-specific patterns beyond exact optical flow. Extensive experiments on two action recognition benchmarks verify the effectiveness of the proposed approach. Our TVNet achieves better accuracies than all compared methods, while being competitive with the fastest counterpart in terms of features extraction time.

We study network pruning which aims to remove redundant channels/kernels and accelerate the inference of deep networks. Existing pruning methods either train from scratch with sparsity constraints or minimize the reconstruction error between the feature maps of the pre-trained models and the compressed ones. Both strategies suffer from some limitations: the former kind is computationally expensive and difficult to converge, while the latter kind optimizes the reconstruction error but ignores the discriminative power of channels. In this paper, we propose a discrimination-aware channel pruning (DCP) method to choose the channels that actually contribute to the discriminative power. Based on DCP, we further propose several techniques to improve the optimization efficiency. Note that the parameters of a channel (3D tensor) may contain redundant kernels (each with a 2D matrix). To solve this issue, we propose a discrimination-aware kernel pruning (DKP) method to select the kernels with promising discriminative power. Experiments on image classification and face recognition demonstrate the effectiveness of our methods. For example, on ILSVRC-12, the resultant ResNet-50 with 30% reduction of channels even outperforms the baseline model by 0.36% on Top-1 accuracy. The pruned MobileNetV1 and MobileNetV2 achieve 1.93x and 1.42x inference acceleration on a mobile device, respectively, with negligible performance degradation.