2 citations · 5 across the 11 of their papers we have counts for
5 papers · 1 filter
GraphCliff: Short-Long Range Gating for Modeling Critical Activity Changes Caused by Subtle Molecular Differences
Hajung Kim, Jueon Park, Junseok Choe +3
The quantitative structure-activity relationship assumes a smooth mapping between molecular structure and biological activity. However, activity cliffs, defined as pairs of structu…
Understanding and Tackling Over-Dilution in Graph Neural Networks
Junhyun Lee, Veronika Thost, Bumsoo Kim +2
Message Passing Neural Networks (MPNNs) hold a key position in machine learning on graphs, but they struggle with unintended behaviors, such as over-smoothing and over-squashing, d…
HiRef: Leveraging Hierarchical Ontology and Network Refinement for Robust Medication Recommendation
Yan Ting Chok, Soyon Park, Seungheun Baek +3
Medication recommendation is a crucial task for assisting physicians in making timely decisions from longitudinal patient medical records. However, real-world EHR data present sign…
CoTox: Chain-of-Thought-Based Molecular Toxicity Reasoning and Prediction
Jueon Park, Yein Park, Minju Song +4
Drug toxicity remains a major challenge in pharmaceutical development. Recent machine learning models have improved in silico toxicity prediction, but their reliance on annotated d…
GPO-VAE: Modeling Explainable Gene Perturbation Responses utilizing GRN-Aligned Parameter Optimization
Seungheun Baek, Soyon Park, Yan Ting Chok +2
Motivation: Predicting cellular responses to genetic perturbations is essential for understanding biological systems and developing targeted therapeutic strategies. While variation…