Jaemin's Research Notes
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Papers
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Structure-Based Modeling Papers
sbdd
5 items under this folder.
Sep 22, 2026
LDDM — A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design
papers
sbdd
structure-based-modeling
molecular-generation
docking
fragment-design
flow-matching
synthesizable-design
protein-ligand
Sep 12, 2026
NEAT-POCKET — Pocket-Conditioned Autoregressive 3D Molecular Generation with a Neighborhood-Guided Set Transformer
papers
sbdd
structure-based-modeling
molecular-generation
autoregressive
flow-matching
set-transformer
protein-ligand
fragment-completion
Sep 08, 2026
AdaptiveFlow — AI-enhanced adaptive virtual screening of large libraries for ligand discovery
papers
sbdd
structure-based-modeling
virtual-screening
docking
active-learning
chemical-space
hpc
Sep 05, 2026
SurfSpec — Enhancing Off-Target-Agnostic Specificity by Bounding Pocket-Ligand Geometric Mismatch
papers
sbdd
structure-based-modeling
lead-optimization
molecular-generation
specificity
diffusion
Jun 26, 2026
PoseBusters
papers
docking
evaluation