All publications
Research in machine learning, biomolecular design, and computational biology.
2025
1 publication
TMLR 2025 · NeurIPS AIDrugX Workshop 2024
GGFlow: A Graph Flow Matching Method with Efficient Optimal Transport
Discrete flow matching with efficient optimal transport for graph generation. An edge-augmented graph transformer and a goal-guided framework steer generation toward desired properties.
2024
2 publications
Bioinformatics 2024
GTAM: A Molecular Pretraining Model with Geometric Triangle Awareness
Geometry-aware molecular encoders connect 2D topology and 3D conformations. Two contrastive objectives transfer edge information between these views to improve molecular representations.
Big Data Mining and Analytics 2024
DMSS: An Attention-Based Deep Learning Model for High-Quality Mass Spectrometry Prediction
2023
1 publication* Equal contribution.