Zihao Wang

Zihao Wang, Yongqiang Chen, Yang Duan et al.

Machine Learning (ML) techniques have found applications in estimating chemical kinetic properties. With the accumulated drug molecules identified through "AI4drug discovery", the next imperative lies in AI-driven design for high-throughput chemical synthesis processes, with the estimation of properties of unseen reactions with unexplored molecules. To this end, the existing ML approaches for kinetics property prediction are required to be Out-Of-Distribution (OOD) generalizable. In this paper, we categorize the OOD kinetic property prediction into three levels (structure, condition, and mechanism), revealing unique aspects of such problems. Under this framework, we create comprehensive datasets to benchmark (1) the state-of-the-art ML approaches for reaction prediction in the OOD setting and (2) the state-of-the-art graph OOD methods in kinetics property prediction problems. Our results demonstrated the challenges and opportunities in OOD kinetics property prediction. Our datasets and benchmarks can further support research in this direction.

Wei You, Chao Qin, Zihao Wang et al.

We consider the best-k-arm identification problem for multi-armed bandits, where the objective is to select the exact set of k arms with the highest mean rewards by sequentially allocating measurement effort. We characterize the necessary and sufficient conditions for the optimal allocation using dual variables. Remarkably these optimality conditions lead to the extension of top-two algorithm design principle (Russo, 2020), initially proposed for best-arm identification. Furthermore, our optimality conditions induce a simple and effective selection rule dubbed information-directed selection (IDS) that selects one of the top-two candidates based on a measure of information gain. As a theoretical guarantee, we prove that integrated with IDS, top-two Thompson sampling is (asymptotically) optimal for Gaussian best-arm identification, solving a glaring open problem in the pure exploration literature (Russo, 2020). As a by-product, we show that for k > 1, top-two algorithms cannot achieve optimality even when the algorithm has access to the unknown "optimal" tuning parameter. Numerical experiments show the superior performance of the proposed top-two algorithms with IDS and considerable improvement compared with algorithms without adaptive selection.

Hang Yin, Zihao Wang, Yangqiu Song · tsinghua

Knowledge graphs contain informative factual knowledge but are considered incomplete. To answer complex queries under incomplete knowledge, learning-based Complex Query Answering (CQA) models are proposed to directly learn from the query-answer samples to avoid the direct traversal of incomplete graph data. Existing works formulate the training of complex query answering models as multi-task learning and require a large number of training samples. In this work, we explore the compositional structure of complex queries and argue that the different logical operator types, rather than the different complex query types, are the key to improving generalizability. Accordingly, we propose a meta-learning algorithm to learn the meta-operators with limited data and adapt them to different instances of operators under various complex queries. Empirical results show that learning meta-operators is more effective than learning original CQA or meta-CQA models.

Hong Ting Tsang, Zihao Wang, Yangqiu Song

Complex Query Answering (CQA) has been extensively studied in recent years. In order to model data that is closer to real-world distribution, knowledge graphs with different modalities have been introduced. Triple KGs, as the classic KGs composed of entities and relations of arity 2, have limited representation of real-world facts. Real-world data is more sophisticated. While hyper-relational graphs have been introduced, there are limitations in representing relationships of varying arity that contain entities with equal contributions. To address this gap, we sampled new CQA datasets: JF17k-HCQA and M-FB15k-HCQA. Each dataset contains various query types that include logical operations such as projection, negation, conjunction, and disjunction. In order to answer knowledge hypergraph (KHG) existential first-order queries, we propose a two-stage transformer model, the Logical Knowledge Hypergraph Transformer (LKHGT), which consists of a Projection Encoder for atomic projection and a Logical Encoder for complex logical operations. Both encoders are equipped with Type Aware Bias (TAB) for capturing token interactions. Experimental results on CQA datasets show that LKHGT is a state-of-the-art CQA method over KHG and is able to generalize to out-of-distribution query types.

Qi Hu, Weifeng Jiang, Haoran Li et al.

The increasing demand for deep learning-based foundation models has highlighted the importance of efficient data retrieval mechanisms. Neural graph databases (NGDBs) offer a compelling solution, leveraging neural spaces to store and query graph-structured data, thereby enabling LLMs to access precise and contextually relevant information. However, current NGDBs are constrained to single-graph operation, limiting their capacity to reason across multiple, distributed graphs. Furthermore, the lack of support for multi-source graph data in existing NGDBs hinders their ability to capture the complexity and diversity of real-world data. In many applications, data is distributed across multiple sources, and the ability to reason across these sources is crucial for making informed decisions. This limitation is particularly problematic when dealing with sensitive graph data, as directly sharing and aggregating such data poses significant privacy risks. As a result, many applications that rely on NGDBs are forced to choose between compromising data privacy or sacrificing the ability to reason across multiple graphs. To address these limitations, we propose to learn Federated Neural Graph DataBase (FedNGDB), a pioneering systematic framework that empowers privacy-preserving reasoning over multi-source graph data. FedNGDB leverages federated learning to collaboratively learn graph representations across multiple sources, enriching relationships between entities, and improving the overall quality of graph data.

Zihao Wang, Kun Li, Steve Q. Xia et al.

We investigate the effectiveness of different machine learning methodologies in predicting economic cycles. We identify the deep learning methodology of Bi-LSTM with Autoencoder as the most accurate model to forecast the beginning and end of economic recessions in the U.S. We adopt commonly-available macro and market-condition features to compare the ability of different machine learning models to generate good predictions both in-sample and out-of-sample. The proposed model is flexible and dynamic when both predictive variables and model coefficients vary over time. It provided good out-of-sample predictions for the past two recessions and early warning about the COVID-19 recession.