Weiwei Tu

Xu Wang, Huan Zhao, Weiwei Tu et al.

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.

Fanqi Lin, Shiyu Huang, Weiwei Tu

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.

Huan Zhao, Quanming Yao, Weiwei Tu

Recent years have witnessed the popularity and success of graph neural networks (GNN) in various scenarios. To obtain data-specific GNN architectures, researchers turn to neural architecture search (NAS), which has made impressive success in discovering effective architectures in convolutional neural networks. However, it is non-trivial to apply NAS approaches to GNN due to challenges in search space design and the expensive searching cost of existing NAS methods. In this work, to obtain the data-specific GNN architectures and address the computational challenges facing by NAS approaches, we propose a framework, which tries to Search to Aggregate NEighborhood (SANE), to automatically design data-specific GNN architectures. By designing a novel and expressive search space, we propose a differentiable search algorithm, which is more efficient than previous reinforcement learning based methods. Experimental results on four tasks and seven real-world datasets demonstrate the superiority of SANE compared to existing GNN models and NAS approaches in terms of effectiveness and efficiency. (Code is available at: https://github.com/AutoML-4Paradigm/SANE).

XU Wang, Huan Zhao, Weiwei TU et al.

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.

Xiawei Guo, Yuhan Quan, Huan Zhao et al.

Tabular data prediction (TDP) is one of the most popular industrial applications, and various methods have been designed to improve the prediction performance. However, existing works mainly focus on feature interactions and ignore sample relations, e.g., users with the same education level might have a similar ability to repay the debt. In this work, by explicitly and systematically modeling sample relations, we propose a novel framework TabGNN based on recently popular graph neural networks (GNN). Specifically, we firstly construct a multiplex graph to model the multifaceted sample relations, and then design a multiplex graph neural network to learn enhanced representation for each sample. To integrate TabGNN with the tabular solution in our company, we concatenate the learned embeddings and the original ones, which are then fed to prediction models inside the solution. Experiments on eleven TDP datasets from various domains, including classification and regression ones, show that TabGNN can consistently improve the performance compared to the tabular solution AutoFE in 4Paradigm.

Yuanfei Luo, Hao Zhou, Weiwei Tu et al.

Tabular data is the most common data format adopted by our customers ranging from retail, finance to E-commerce, and tabular data classification plays an essential role to their businesses. In this paper, we present Network On Network (NON), a practical tabular data classification model based on deep neural network to provide accurate predictions. Various deep methods have been proposed and promising progress has been made. However, most of them use operations like neural network and factorization machines to fuse the embeddings of different features directly, and linearly combine the outputs of those operations to get the final prediction. As a result, the intra-field information and the non-linear interactions between those operations (e.g. neural network and factorization machines) are ignored. Intra-field information is the information that features inside each field belong to the same field. NON is proposed to take full advantage of intra-field information and non-linear interactions. It consists of three components: field-wise network at the bottom to capture the intra-field information, across field network in the middle to choose suitable operations data-drivenly, and operation fusion network on the top to fuse outputs of the chosen operations deeply. Extensive experiments on six real-world datasets demonstrate NON can outperform the state-of-the-art models significantly. Furthermore, both qualitative and quantitative study of the features in the embedding space show NON can capture intra-field information effectively.

Guanghui Wang, Shiyin Lu, Weiwei Tu et al.

The Adam algorithm has become extremely popular for large-scale machine learning. Under convexity condition, it has been proved to enjoy a data-dependant $O(\sqrt{T})$ regret bound where $T$ is the time horizon. However, whether strong convexity can be utilized to further improve the performance remains an open problem. In this paper, we give an affirmative answer by developing a variant of Adam (referred to as SAdam) which achieves a data-dependant $O(\log T)$ regret bound for strongly convex functions. The essential idea is to maintain a faster decaying yet under controlled step size for exploiting strong convexity. In addition, under a special configuration of hyperparameters, our SAdam reduces to SC-RMSprop, a recently proposed variant of RMSprop for strongly convex functions, for which we provide the first data-dependent logarithmic regret bound. Empirical results on optimizing strongly convex functions and training deep networks demonstrate the effectiveness of our method.

Yuanfei Luo, Mengshuo Wang, Hao Zhou et al.

Feature crossing captures interactions among categorical features and is useful to enhance learning from tabular data in real-world businesses. In this paper, we present AutoCross, an automatic feature crossing tool provided by 4Paradigm to its customers, ranging from banks, hospitals, to Internet corporations. By performing beam search in a tree-structured space, AutoCross enables efficient generation of high-order cross features, which is not yet visited by existing works. Additionally, we propose successive mini-batch gradient descent and multi-granularity discretization to further improve efficiency and effectiveness, while ensuring simplicity so that no machine learning expertise or tedious hyper-parameter tuning is required. Furthermore, the algorithms are designed to reduce the computational, transmitting, and storage costs involved in distributed computing. Experimental results on both benchmark and real-world business datasets demonstrate the effectiveness and efficiency of AutoCross. It is shown that AutoCross can significantly enhance the performance of both linear and deep models.

Quanming Yao, Xiawei Guo, James T. Kwok et al.

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.