Peiliang Zhang

Peiliang Zhang, Jingling Yuan, Shiqing Wu et al.

Recent advances in molecular representation integrates molecular topological and visual modalities, opening new avenues for precise Molecular Relational Learning (MRL). Existing MRL methods focus on intra-domain modeling, and their inherent domain-closed effect limits applicability to molecular science, particularly in elucidating cross-domain interaction mechanisms. Consequently, the imperative for Cross-Domain Molecular Relational Learning has become increasingly pressing. Benefiting from structure-activity analysis, we propose the Domain Adversarial Training Network with Structural-Semantic Transfer Discrepancy (DisTrans) to optimize cross-domain adaptive representation for molecular structures and visual images. 1) We employ the gradient reversal strategy based on substructure topological discrepancies between domains to learn the domain dependence of molecular structures. This strategy guides the model to adapt to the structural adjacency patterns in the target domain, generating domain-separable structural representations. 2) We apply the cross-domain representation guidance mechanism to align the functional-group semantic information between the source and target domains, learning cross-domain consistency information. The experimental results in two typical cross-domain strategies demonstrate that DisTrans outperforms 16 baseline methods, maintaining satisfactory performance even under pronounced inter-domain discrepancy.

Peiliang Zhang, Jingling Yuan, Qing Xie et al.

Molecular Relational Learning (MRL) is widely applied in natural sciences to predict relationships between molecular pairs by extracting structural features. The representational similarity between substructure pairs determines the functional compatibility of molecular binding sites. Nevertheless, aligning substructure representations by attention mechanisms lacks guidance from chemical knowledge, resulting in unstable model performance in chemical space (\textit{e.g.}, functional group, scaffold) shifted data. With theoretical justification, we propose the \textbf{Re}presentational \textbf{Align}ment with Chemical Induced \textbf{Fit} (ReAlignFit) to enhance the stability of MRL. ReAlignFit dynamically aligns substructure representation in MRL by introducing chemical Induced Fit-based inductive bias. In the induction process, we design the Bias Correction Function based on substructure edge reconstruction to align representations between substructure pairs by simulating chemical conformational changes (dynamic combination of substructures). ReAlignFit further integrates the Subgraph Information Bottleneck during fit process to refine and optimize substructure pairs exhibiting high chemical functional compatibility, leveraging them to generate molecular embeddings. Experimental results on nine datasets demonstrate that ReAlignFit outperforms state-of-the-art models in two tasks and significantly enhances model's stability in both rule-shifted and scaffold-shifted data distributions.

Peiliang Zhang, Yujia Tong, Chenghu Du et al.

Deep learning-based RGB caries detection improves the efficiency of caries identification and is crucial for preventing oral diseases. The performance of deep learning models depends on high-quality data and requires substantial training resources, making efficient deployment challenging. Core data selection, by eliminating low-quality and confusing data, aims to enhance training efficiency without significantly compromising model performance. However, distance-based data selection methods struggle to distinguish dependencies among high-dimensional caries data. To address this issue, we propose a Core Data Selection Method with Jensen-Shannon Divergence (JSCDS) for efficient caries image learning and caries classification. We describe the core data selection criterion as the distribution of samples in different classes. JSCDS calculates the cluster centers by sample embedding representation in the caries classification network and utilizes Jensen-Shannon Divergence to compute the mutual information between data samples and cluster centers, capturing nonlinear dependencies among high-dimensional data. The average mutual information is calculated to fit the above distribution, serving as the criterion for constructing the core set for model training. Extensive experiments on RGB caries datasets show that JSCDS outperforms other data selection methods in prediction performance and time consumption. Notably, JSCDS exceeds the performance of the full dataset model with only 50% of the core data, with its performance advantage becoming more pronounced in the 70% of core data.