Xiangtai Kong

PertKGE improves compound-protein interaction prediction using knowledge graph embedding of perturbation transcriptomics, outperforming baselines in cold-start settings and identifying novel therapeutic targets.

PackDock predicts accurate protein-ligand complex conformations using a diffusion model for side-chain packing, validated through multiple docking experiments.

TranSiGen denoises and reconstructs chemical-induced transcriptional profiles using deep generative modeling, effectively predicting differential expression genes and serving as alternative phenotype information for drug discovery.