4 papers
SurfSpec: Enhancing Off-Target-Agnostic Specificity by Bounding Pocket-Ligand Geometric Mismatch
Minyeong Hwang, Yoorim Gang, Ziseok Lee +5
Lead optimization in structure-based drug design aims to improve target binding while avoiding unintended interactions with off-target pockets. However, existing affinity-driven me…
On the Collapse of Generative Paths: A Criterion and Correction for Diffusion Steering
Ziseok Lee, Minyeong Hwang, Wooyeol Lee +6
Inference-time steering adapts pretrained diffusion and flow models to new tasks without retraining, often utilizing ratio-of-densities constructions that reweight time-indexed mar…
ReviewScore: Misinformed Peer Review Detection with Large Language Models
Hyun Ryu, Doohyuk Jang, Hyemin S. Lee +16
Peer review serves as a backbone of academic research, but in most AI conferences, the review quality is degrading as the number of submissions explodes. To reliably detect low-qua…
HybridLinker: Topology-Guided Posterior Sampling for Enhanced Diversity and Validity in 3D Molecular Linker Generation
Minyeong Hwang, Ziseok Lee, Kwang-Soo Kim +2
Linker generation is critical in drug discovery applications such as lead optimization and PROTAC design, where molecular fragments are assembled into diverse drug candidates via m…