3 papers
cs.LG2026
h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network
Yanru Qu, Yijie Zhang, Wenjuan Tan +6
Accurate molecular representations are critical for drug discovery, and a central challenge lies in capturing the chemical environment of molecular fragments, as key interactions,…
cs.LG2025
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning
Rui Jiao, Xiangzhe Kong, Li Zhang +5
Pretraining on a large number of unlabeled 3D molecules has showcased superiority in various scientific applications. However, prior efforts typically focus on pretraining models i…
cs.CL2024
GAProtoNet: A Multi-head Graph Attention-based Prototypical Network for Interpretable Text Classification
Ximing Wen, Wenjuan Tan, Rosina O. Weber
Pretrained transformer-based Language Models (LMs) are well-known for their ability to achieve significant improvement on text classification tasks with their powerful word embeddi…