Zhehao Guo

Jianping Zhao, Qiong Zhou, Tian Wang et al.

MolProphecy is a human-in-the-loop (HITL) multi-modal framework designed to integrate chemists' domain knowledge into molecular property prediction models. While molecular pre-trained models have enabled significant gains in predictive accuracy, they often fail to capture the tacit, interpretive reasoning central to expert-driven molecular design. To address this, MolProphecy employs ChatGPT as a virtual chemist to simulate expert-level reasoning and decision-making. The generated chemist knowledge is embedded by the large language model (LLM) as a dedicated knowledge representation and then fused with graph-based molecular features through a gated cross-attention mechanism, enabling joint reasoning over human-derived and structural features. Evaluated on four benchmark datasets (FreeSolv, BACE, SIDER, and ClinTox), MolProphecy outperforms state-of-the-art (SOTA) models, achieving a 15.0 percent reduction in RMSE on FreeSolv and a 5.39 percent improvement in AUROC on BACE. Analysis reveals that chemist knowledge and structural features provide complementary contributions, improving both accuracy and interpretability. MolProphecy offers a practical and generalizable approach for collaborative drug discovery, with the flexibility to incorporate real chemist input in place of the current simulated proxy--without the need for model retraining. The implementation is publicly available at https://github.com/zhangruochi/MolProphecy.

Yusi Fan, Tian Wang, Zhiying Yan et al.

Feature selection is a combinatorial optimization problem that is NP-hard. Conventional approaches often employ heuristic or greedy strategies, which are prone to premature convergence and may fail to capture subtle yet informative features. This limitation becomes especially critical in high-dimensional datasets, where complex and interdependent feature relationships prevail. We introduce the HeFS (Helper-Enhanced Feature Selection) framework to refine feature subsets produced by existing algorithms. HeFS systematically searches the residual feature space to identify a Helper Set - features that complement the original subset and improve classification performance. The approach employs a biased initialization scheme and a ratio-guided mutation mechanism within a genetic algorithm, coupled with Pareto-based multi-objective optimization to jointly maximize predictive accuracy and feature complementarity. Experiments on 18 benchmark datasets demonstrate that HeFS consistently identifies overlooked yet informative features and achieves superior performance over state-of-the-art methods, including in challenging domains such as gastric cancer classification, drug toxicity prediction, and computer science applications. The code and datasets are available at https://healthinformaticslab.org/supp/.