Siyu Wu

Lei Shi, Zhimeng Liu, Yi Yang et al.

The extraction of Metal-Organic Frameworks (MOFs) synthesis route from literature has been crucial for the logical MOFs design with desirable functionality. The recent advent of large language models (LLMs) provides disruptively new solution to this long-standing problem. While the latest researches mostly stick to primitive zero-shot LLMs lacking specialized material knowledge, we introduce in this work the few-shot LLM in-context learning paradigm. First, a human-AI interactive data curation approach is proposed to secure high-quality demonstrations. Second, an information retrieval algorithm is applied to pick and quantify few-shot demonstrations for each extraction. Over three datasets randomly sampled from nearly 90,000 well-defined MOFs, we conduct triple evaluations to validate our method. The synthesis extraction, structure inference, and material design performance of the proposed few-shot LLMs all significantly outplay zero-shot LLM and baseline methods. The lab-synthesized material guided by LLM surpasses 91.1% high-quality MOFs of the same class reported in the literature, on the key physical property of specific surface area.

Jie Qiao, Ruichu Cai, Siyu Wu et al.

Learning causal structure among event types from discrete-time event sequences is a particularly important but challenging task. Existing methods, such as the multivariate Hawkes processes based methods, mostly boil down to learning the so-called Granger causality which assumes that the cause event happens strictly prior to its effect event. Such an assumption is often untenable beyond applications, especially when dealing with discrete-time event sequences in low-resolution; and typical discrete Hawkes processes mainly suffer from identifiability issues raised by the instantaneous effect, i.e., the causal relationship that occurred simultaneously due to the low-resolution data will not be captured by Granger causality. In this work, we propose Structure Hawkes Processes (SHPs) that leverage the instantaneous effect for learning the causal structure among events type in discrete-time event sequence. The proposed method is featured with the minorization-maximization of the likelihood function and a sparse optimization scheme. Theoretical results show that the instantaneous effect is a blessing rather than a curse, and the causal structure is identifiable under the existence of the instantaneous effect. Experiments on synthetic and real-world data verify the effectiveness of the proposed method.

Ruichu Cai, Siyu Wu, Jie Qiao et al.

Learning causal structure among event types on multi-type event sequences is an important but challenging task. Existing methods, such as the Multivariate Hawkes processes, mostly assumed that each sequence is independent and identically distributed. However, in many real-world applications, it is commonplace to encounter a topological network behind the event sequences such that an event is excited or inhibited not only by its history but also by its topological neighbors. Consequently, the failure in describing the topological dependency among the event sequences leads to the error detection of the causal structure. By considering the Hawkes processes from the view of temporal convolution, we propose a Topological Hawkes process (THP) to draw a connection between the graph convolution in the topology domain and the temporal convolution in time domains. We further propose a causal structure learning method on THP in a likelihood framework. The proposed method is featured with the graph convolution-based likelihood function of THP and a sparse optimization scheme with an Expectation-Maximization of the likelihood function. Theoretical analysis and experiments on both synthetic and real-world data demonstrate the effectiveness of the proposed method