3 papers
physics.comp-ph2022
Driving atomic structures of molecules, crystals, and complex systems with local similarity kernels
Ziheng Lu, Wenlei Shi, Lixin Sun +2
Accessing structures of molecules, crystals, and complex interfaces with atomic level details is vital to the understanding and engineering of materials, chemical reactions, and bi…
q-bio.BM2022
Multi-View Substructure Learning for Drug-Drug Interaction Prediction
Zimeng Li, Shichao Zhu, Bin Shao +3
Drug-drug interaction (DDI) prediction provides a drug combination strategy for systemically effective treatment. Previous studies usually model drug information constrained on a s…
physics.chem-ph2022
An Empirical Study of Graphormer on Large-Scale Molecular Modeling Datasets
Yu Shi, Shuxin Zheng, Guolin Ke +7
This technical note describes the recent updates of Graphormer, including architecture design modifications, and the adaption to 3D molecular dynamics simulation. The "Graphormer-V…