2 papers
cs.LG2021
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural Networks
Ziyao Li, Shuwen Yang, Guojie Song +1
Well-designed molecular representations (fingerprints) are vital to combine medical chemistry and deep learning. Whereas incorporating 3D geometry of molecules (i.e. conformations)…
cs.LG2019
DANE: Domain Adaptive Network Embedding
Yizhou Zhang, Guojie Song, Lun Du +2
Recent works reveal that network embedding techniques enable many machine learning models to handle diverse downstream tasks on graph structured data. However, as previous methods…