Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density functional theory (DFT) in physics are proved to be time-consuming for predicting large number of molecules. Recently, the machine learning methods, which consider much rule-based information, have also shown potentials for this issue. However, the complex inherent quantum interactions of molecules are still largely underexplored by existing solutions. In this paper, we propose a generalizable and transferable Multilevel Graph Convolutional neural Network (MGCN) for molecular property prediction. Specifically, we represent each molecule as a graph to preserve its internal structure. Moreover, the well-designed hierarchical graph neural network directly extracts features from the conformation and spatial information followed by the multilevel interactions. As a consequence, the multilevel overall representations can be utilized to make the prediction. Extensive experiments on both datasets of equilibrium and off-equilibrium molecules demonstrate the effectiveness of our model. Furthermore, the detailed results also prove that MGCN is generalizable and transferable for the prediction.

For offering proactive services (e.g., personalized exercise recommendation) to the students in computer supported intelligent education, one of the fundamental tasks is predicting student performance (e.g., scores) on future exercises, where it is necessary to track the change of each student's knowledge acquisition during her exercising activities. Unfortunately, to the best of our knowledge, existing approaches can only exploit the exercising records of students, and the problem of extracting rich information existed in the materials (e.g., knowledge concepts, exercise content) of exercises to achieve both more precise prediction of student performance and more interpretable analysis of knowledge acquisition remains underexplored. To this end, in this paper, we present a holistic study of student performance prediction. To directly achieve the primary goal of performance prediction, we first propose a general Exercise-Enhanced Recurrent Neural Network (EERNN) framework by exploring both student's exercising records and the text content of corresponding exercises. In EERNN, we simply summarize each student's state into an integrated vector and trace it with a recurrent neural network, where we design a bidirectional LSTM to learn the encoding of each exercise from its content. For making final predictions, we design two implementations on the basis of EERNN with different prediction strategies, i.e., EERNNM with Markov property and EERNNA with Attention mechanism. Then, to explicitly track student's knowledge acquisition on multiple knowledge concepts, we extend EERNN to an explainable Exercise-aware K nowledge T racing (EKT) framework by incorporating the knowledge concept information, where the student's integrated state vector is now extended to a knowledge state matrix. In EKT, we further develop a memory network for quantifying how much each exercise can affect the mastery of students on multiple knowledge concepts during the exercising process. Finally, we conduct extensive experiments and evaluate both EERNN and EKT frameworks on a large-scale real-world data. The results in both general and cold-start scenarios clearly demonstrate the effectiveness of two frameworks in student performance prediction as well as the superior interpretability of EKT.

Cognitive diagnosis is a fundamental issue in intelligent education, which aims to discover the proficiency level of students on specific knowledge concepts. Existing approaches usually mine linear interactions of student exercising process by manual-designed function (e.g., logistic function), which is not sufficient for capturing complex relations between students and exercises. In this paper, we propose a general Neural Cognitive Diagnosis (NeuralCD) framework, which incorporates neural networks to learn the complex exercising interactions, for getting both accurate and interpretable diagnosis results. Specifically, we project students and exercises to factor vectors and leverage multi neural layers for modeling their interactions, where the monotonicity assumption is applied to ensure the interpretability of both factors. Furthermore, we propose two implementations of NeuralCD by specializing the required concepts of each exercise, i.e., the NeuralCDM with traditional Q-matrix and the improved NeuralCDM+ exploring the rich text content. Extensive experimental results on real-world datasets show the effectiveness of NeuralCD framework with both accuracy and interpretability.

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Molecular property prediction (e.g., energy) is an essential problem in chemistry and biology. Unfortunately, many supervised learning methods usually suffer from the problem of scarce labeled molecules in the chemical space, where such property labels are generally obtained by Density Functional Theory (DFT) calculation which is extremely computational costly. An effective solution is to incorporate the unlabeled molecules in a semi-supervised fashion. However, learning semi-supervised representation for large amounts of molecules is challenging, including the joint representation issue of both molecular essence and structure, the conflict between representation and property leaning. Here we propose a novel framework called Active Semi-supervised Graph Neural Network (ASGN) by incorporating both labeled and unlabeled molecules. Specifically, ASGN adopts a teacher-student framework. In the teacher model, we propose a novel semi-supervised learning method to learn general representation that jointly exploits information from molecular structure and molecular distribution. Then in the student model, we target at property prediction task to deal with the learning loss conflict. At last, we proposed a novel active learning strategy in terms of molecular diversities to select informative data during the whole framework learning. We conduct extensive experiments on several public datasets. Experimental results show the remarkable performance of our ASGN framework.