A multiscale molecular structural neural network for molecular property prediction.

Molecular Property Prediction (MPP) is a fundamental task in important research fields such as chemistry, materials, biology, and medicine, where traditional computational chemistry methods based on quantum mechanics often consume substantial time and computing power. In recent years, machine learning has been increasingly used in computational chemistry, in which graph neural networks have shown good performance in molecular property prediction tasks, but they have some limitations in terms of generalizability, interpretability, and certainty. In order to address the above challenges, a Multiscale Molecular Structural Neural Network (MMSNet) is proposed in this paper, which obtains rich multiscale molecular representations through the information fusion between bonded and non-bonded "message passing" structures at the atomic scale and spatial feature information "encoder-decoder" structures at the molecular scale; a multi-level attention mechanism is introduced on the basis of theoretical analysis of molecular mechanics in order to enhance the model's interpretability; the prediction results of MMSNet are used as label values and clustered in the molecular library by the K-NN (K-Nearest Neighbors) algorithm to reverse match the spatial structure of the molecules, and the certainty of the model is quantified by comparing virtual screening results across different K-values.

Pose Mask: A Model-Based Augmentation Method for 2D Pose Estimation in Classroom Scenes Using Surveillance Images.

Solid developments have been seen in deep-learning-based pose estimation, but few works have explored performance in dense crowds, such as a classroom scene; furthermore, no specific knowledge is considered in the design of image augmentation for pose estimation. A masked autoencoder was shown to have a non-negligible capability in image reconstruction, where the masking mechanism that randomly drops patches forces the model to build unknown pixels from known pixels. Inspired by this self-supervised learning method, where the restoration of the feature loss induced by the mask is consistent with tackling the occlusion problem in classroom scenarios, we discovered that the transfer performance of the pre-trained weights could be used as a model-based augmentation to overcome the intractable occlusion in classroom pose estimation.