4 papers · 1 filter
ISAAC: Auditing Causal Reasoning in Deep Models for Drug-Target Interaction
Barbara Tarantino, Sun Kim, Yijingxiu Lu +1
Deep learning models for drug--target interaction (DTI) prediction often achieve strong benchmark performance without necessarily relying on mechanistically meaningful molecular fe…
CombiMOTS: Combinatorial Multi-Objective Tree Search for Dual-Target Molecule Generation
Thibaud Southiratn, Bonil Koo, Yijingxiu Lu +1
Dual-target molecule generation, which focuses on discovering compounds capable of interacting with two target proteins, has garnered significant attention due to its potential for…
Improving out-of-distribution generalization in graphs via hierarchical semantic environments
Yinhua Piao, Sangseon Lee, Yijingxiu Lu +1
Out-of-distribution (OOD) generalization in the graph domain is challenging due to complex distribution shifts and a lack of environmental contexts. Recent methods attempt to enhan…
Triangular Contrastive Learning on Molecular Graphs
MinGyu Choi, Wonseok Shin, Yijingxiu Lu +1
Recent contrastive learning methods have shown to be effective in various tasks, learning generalizable representations invariant to data augmentation thereby leading to state of t…