Leak Proof PDBBind: A Reorganized Dataset of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction

por Li, Jie, Guan, Xingyi, Zhang, Oufan, Sun, Kunyang, Wang, Yingze, Bagni, Dorian, Head-Gordon, Teresa
Publicado 2023

Using Diffusion Maps to Analyze Reaction Dynamics for a Hydrogen Combustion Benchmark Dataset

por Ko, Taehee, Heindel, Joseph P., Guan, Xingyi, Head-Gordon, Teresa, Williams-Young, David B., Yang, Chao
Publicado 2023

A benchmark dataset for Hydrogen Combustion

por Guan, Xingyi, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Bertels, Luke, Liu, Meili, Haghighatlari, Mojtaba, Li, Jie, Zhang, Oufan, Hao, Hongxia, Leven, Itai, Head-Gordon, Martin, Head-Gordon, Teresa
Publicado 2022

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

por Haghighatlari, Mojtaba, Li, Jie, Guan, Xingyi, Zhang, Oufan, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Liu, Meili, Head-Gordon, Martin, Bertels, Luke, Hao, Hongxia, Leven, Itai, Head-Gordon, Teresa
Publicado 2022