Fragment-based Pretraining and Finetuning on Molecular Graphs. - Kha-Dinh Luong; Ambuj K. Singh (NeurIPS, 2023)

Global Human-guided Counterfactual Explanations for Molecular Properties via Reinforcement Learning. - Danqing Wang; Antonis Antoniades; Kha-Dinh Luong; Edwin Zhang; Mert Kosan; Jiachen Li; Ambuj K. Singh; William Yang Wang; Lei Li 005 (KDD, 2024)

Combining Graph Neural Network and Mamba to Capture Local and Global Tissue Spatial Relationships in Whole Slide Images. - Ruiwen Ding; Kha-Dinh Luong; Erika Rodriguez; Ana Cristina Araujo Lemos Da Silva; William Hsu (CoRR, 2024)

Application of Transformers in Cheminformatics. - Kha-Dinh Luong; Ambuj K. Singh (J. Chem. Inf. Model., 2024)

Evaluating an information theoretic approach for selecting multimodal data fusion methods. - Tengyue Zhang; Ruiwen Ding; Kha-Dinh Luong; William Hsu (J. Biomed. Informatics, 2025)