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cs.LG2026
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…
cs.LG2026
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…
cs.LG2025
GraphT5: Unified Molecular Graph-Language Modeling via Multi-Modal Cross-Token Attention
Sangyeup Kim, Nayeon Kim, Yinhua Piao +1
Molecular language modeling tasks such as molecule captioning have been recognized for their potential to further understand molecular properties that can aid drug discovery or mat…