4 papers
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…
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…
MV-CLAM: Multi-View Molecular Interpretation with Cross-Modal Projection via Language Model
Sumin Ha, Jun Hyeong Kim, Yinhua Piao +1
Human expertise in chemistry and biomedicine relies on contextual molecular understanding, a capability that large language models (LLMs) can extend through fine-grained alignment…