Retrosynthetic reaction prediction using neural sequence-to-sequence models. - Bowen Liu 014; Bharath Ramsundar; Prasad Kawthekar; Jade Shi; Joseph Gomes; Quang Luu Nguyen; Stephen Ho; Jack Sloane; Paul Wender; Vijay S. Pande (CoRR, 2017)

Is Multitask Deep Learning Practical for Pharma? - Bharath Ramsundar; Bowen Liu 014; Zhenqin Wu; Andreas Verras; Matthew Tudor; Robert P. Sheridan; Vijay S. Pande (J. Chem. Inf. Model., 2017)

Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation. - Jiaxuan You; Bowen Liu 014; Zhitao Ying; Vijay S. Pande; Jure Leskovec (NeurIPS, 2018)

Pre-training Graph Neural Networks. - Weihua Hu; Bowen Liu 014; Joseph Gomes; Marinka Zitnik; Percy Liang; Vijay S. Pande; Jure Leskovec (CoRR, 2019)

Strategies for Pre-training Graph Neural Networks. - Weihua Hu; Bowen Liu 014; Joseph Gomes; Marinka Zitnik; Percy Liang; Vijay S. Pande; Jure Leskovec (ICLR, 2020)

Open Graph Benchmark: Datasets for Machine Learning on Graphs. - Weihua Hu; Matthias Fey; Marinka Zitnik; Yuxiao Dong; Hongyu Ren; Bowen Liu 014; Michele Catasta; Jure Leskovec (NeurIPS, 2020)