Zhenhui Yang

Zijian Li, Zunhong Xu, Ruichu Cai et al.

Although graph neural networks have achieved great success in the task of molecular property prediction in recent years, their generalization ability under out-of-distribution (OOD) settings is still under-explored. Different from existing methods that learn discriminative representations for prediction, we propose a generative model with semantic-components identifiability, named SCI. We demonstrate that the latent variables in this generative model can be explicitly identified into semantic-relevant (SR) and semantic-irrelevant (SI) components, which contributes to better OOD generalization by involving minimal change properties of causal mechanisms. Specifically, we first formulate the data generation process from the atom level to the molecular level, where the latent space is split into SI substructures, SR substructures, and SR atom variables. Sequentially, to reduce misidentification, we restrict the minimal changes of the SR atom variables and add a semantic latent substructure regularization to mitigate the variance of the SR substructure under augmented domain changes. Under mild assumptions, we prove the block-wise identifiability of the SR substructure and the comment-wise identifiability of SR atom variables. Experimental studies achieve state-of-the-art performance and show general improvement on 21 datasets in 3 mainstream benchmarks. Moreover, the visualization results of the proposed SCI method provide insightful case studies and explanations for the prediction results. The code is available at: https://github.com/DMIRLAB-Group/SCI.

Ruichu Cai, Junxian Huang, Zhenhui Yang et al.

Time series domain adaptation aims to transfer the complex temporal dependence from the labeled source domain to the unlabeled target domain. Recent advances leverage the stable causal mechanism over observed variables to model the domain-invariant temporal dependence. However, modeling precise causal structures in high-dimensional data, such as videos, remains challenging. Additionally, direct causal edges may not exist among observed variables (e.g., pixels). These limitations hinder the applicability of existing approaches to real-world scenarios. To address these challenges, we find that the high-dimension time series data are generated from the low-dimension latent variables, which motivates us to model the causal mechanisms of the temporal latent process. Based on this intuition, we propose a latent causal mechanism identification framework that guarantees the uniqueness of the reconstructed latent causal structures. Specifically, we first identify latent variables by utilizing sufficient changes in historical information. Moreover, by enforcing the sparsity of the relationships of latent variables, we can achieve identifiable latent causal structures. Built on the theoretical results, we develop the Latent Causality Alignment (LCA) model that leverages variational inference, which incorporates an intra-domain latent sparsity constraint for latent structure reconstruction and an inter-domain latent sparsity constraint for domain-invariant structure reconstruction. Experiment results on eight benchmarks show a general improvement in the domain-adaptive time series classification and forecasting tasks, highlighting the effectiveness of our method in real-world scenarios. Codes are available at https://github.com/DMIRLAB-Group/LCA.

Zijian Li, Ruichu Cai, Zhenhui Yang et al.

As environments evolve, temporal distribution shifts can degrade time series forecasting performance. A straightforward solution is to adapt to nonstationary changes while preserving stationary dependencies. Hence, some methods disentangle stationary and nonstationary components by assuming uniform distribution shifts, but it is impractical since when the distribution changes is unknown. To address this challenge, we propose the \textbf{U}nknown \textbf{D}istribution \textbf{A}daptation (\textbf{UDA}) model for nonstationary time series forecasting, which detects when distribution shifts occur and disentangles stationary/nonstationary latent variables, thus enabling adaptation to unknown distribution without assuming a uniform distribution shift. Specifically, under a Hidden Markov assumption of latent environments, we demonstrate that the latent environments are identifiable. Sequentially, we further disentangle stationary/nonstationary latent variables by leveraging the variability of historical information. Based on these theoretical results, we propose a variational autoencoder-based model, which incorporates an autoregressive hidden Markov model to estimate latent environments. Additionally, we further devise the modular prior networks to disentangle stationary/nonstationary latent variables. These two modules realize automatic adaptation and enhance nonstationary forecasting performance. Experimental results on several datasets validate the effectiveness of our approach.