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Reinforcement learning has achieved great success in many decision-making tasks, and traditional reinforcement learning algorithms are mainly designed for obtaining a single optimal solution. However, recent works show the importance of developing diverse policies, which makes it an emerging research topic. Despite the variety of diversity reinforcement learning algorithms that have emerged, none of them theoretically answer the question of how the algorithm converges and how efficient the algorithm is. In this paper, we provide a unified diversity reinforcement learning framework and investigate the convergence of training diverse policies. Under such a framework, we also propose a provably efficient diversity reinforcement learning algorithm. Finally, we verify the effectiveness of our method through numerical experiments.

Molecular property prediction is an important problem in drug discovery and materials science. As geometric structures have been demonstrated necessary for molecular property prediction, 3D information has been combined with various graph learning methods to boost prediction performance. However, obtaining the geometric structure of molecules is not feasible in many real-world applications due to the high computational cost. In this work, we propose a novel 3D pre-training framework (dubbed 3D PGT), which pre-trains a model on 3D molecular graphs, and then fine-tunes it on molecular graphs without 3D structures. Based on fact that bond length, bond angle, and dihedral angle are three basic geometric descriptors corresponding to a complete molecular 3D conformer, we first develop a multi-task generative pre-train framework based on these three attributes. Next, to automatically fuse these three generative tasks, we design a surrogate metric using the \textit{total energy} to search for weight distribution of the three pretext task since total energy corresponding to the quality of 3D conformer.Extensive experiments on 2D molecular graphs are conducted to demonstrate the accuracy, efficiency and generalization ability of the proposed 3D PGT compared to various pre-training baselines.

Double-strand DNA breaks (DSBs) are a form of DNA damage that can cause abnormal chromosomal rearrangements. Recent technologies based on high-throughput experiments have obvious high costs and technical challenges.Therefore, we design a graph neural network based method to predict DSBs (GraphDSB), using DNA sequence features and chromosome structure information. In order to improve the expression ability of the model, we introduce Jumping Knowledge architecture and several effective structural encoding methods. The contribution of structural information to the prediction of DSBs is verified by the experiments on datasets from normal human epidermal keratinocytes (NHEK) and chronic myeloid leukemia cell line (K562), and the ablation studies further demonstrate the effectiveness of the designed components in the proposed GraphDSB framework. Finally, we use GNNExplainer to analyze the contribution of node features and topology to DSBs prediction, and proved the high contribution of 5-mer DNA sequence features and two chromatin interaction modes.

To meet the standard of differential privacy, noise is usually added into the original data, which inevitably deteriorates the predicting performance of subsequent learning algorithms. In this paper, motivated by the success of improving predicting performance by ensemble learning, we propose to enhance privacy-preserving logistic regression by stacking. We show that this can be done either by sample-based or feature-based partitioning. However, we prove that when privacy-budgets are the same, feature-based partitioning requires fewer samples than sample-based one, and thus likely has better empirical performance. As transfer learning is difficult to be integrated with a differential privacy guarantee, we further combine the proposed method with hypothesis transfer learning to address the problem of learning across different organizations. Finally, we not only demonstrate the effectiveness of our method on two benchmark data sets, i.e., MNIST and NEWS20, but also apply it into a real application of cross-organizational diabetes prediction from RUIJIN data set, where privacy is of significant concern.