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q-bio.BM2024
Persistent Directed Flag Laplacian (PDFL)-Based Machine Learning for Protein-Ligand Binding Affinity Prediction
Mushal Zia, Benjamin Jones, Hongsong Feng +1
Directionality in molecular and biomolecular networks plays a significant role in the accurate represention of the complex, dynamic, and asymmetrical nature of interactions present…
q-bio.BM2024
Multiscale differential geometry learning for protein flexibility analysis
Hongsong Feng, Jeffrey Y. Zhao, Guo-Wei Wei
Protein flexibility is crucial for understanding protein structures, functions, and dynamics, and it can be measured through experimental methods such as X-ray crystallography. The…
cs.LG2024
Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data
Nicole Hayes, Ekaterina Merkurjev, Guo-Wei Wei
Data sets with imbalanced class sizes, where one class size is much smaller than that of others, occur exceedingly often in many applications, including those with biological found…