| Open Graph Benchmark: Datasets for Machine Learning on Graphs W Hu, M Fey, M Zitnik, Y Dong, H Ren, B Liu, M Catasta, J Leskovec Advances in Neural Information Processing Systems, 22118-22133, 2020 | 2387 | 2020 |
| Strategies for Pre-training Graph Neural Networks W Hu*, B Liu*, J Gomes, M Zitnik, P Liang, V Pande, J Leskovec International Conference on Learning Representations 2020, 2019 | 1286 | 2019 |
| Graph convolutional policy network for goal-directed molecular graph generation J You*, B Liu*, Z Ying, V Pande, J Leskovec Advances in Neural Information Processing Systems, 6410-6421, 2018 | 1025 | 2018 |
| Retrosynthetic reaction prediction using neural sequence-to-sequence models B Liu, B Ramsundar, P Kawthekar, J Shi, J Gomes, QL Nguyen, S Ho, ... ACS central science 3 (10), 1103-1113, 2017 | 484 | 2017 |
| Is multitask deep learning practical for pharma? B Ramsundar, B Liu, Z Wu, A Verras, M Tudor, RP Sheridan, V Pande Journal of chemical information and modeling 57 (8), 2068-2076, 2017 | 263 | 2017 |
| Pre-training graph neural networks W Hu, B Liu, J Gomes, M Zitnik, P Liang, V Pande, J Leskovec arXiv preprint arXiv:1905.12265, 2019 | 50 | 2019 |
| Lighting up sugars: fluorescent BODIPY–gluco-furanose and–septanose conjugates linked by direct B–O–C bonds B Liu, N Novikova, MC Simpson, MSM Timmer, BL Stocker, T Söhnel, ... Organic & Biomolecular Chemistry 14 (23), 5205-5209, 2016 | 42 | 2016 |
| Regression modeling on DNA encoded libraries R Ma, GHS Dreiman, F Ruggiu, AJ Riesselman, B Liu, K James, M Sultan, ... NeurIPS 2021 AI for Science Workshop, 2021 | 8 | 2021 |
| A targeted computational screen of the SWEETLEAD database reveals FDA-approved compounds with anti-dengue viral activity J Moshiri, DA Constant, B Liu, R Mateo, S Kearnes, P Novick, R Prasad, ... Mbio 11 (6), 2020 | 6 | 2020 |
| Machine learning pipeline using dna-encoded library selections R Ma, G Dreiman, F Ruggiu, A Riesselman, B Liu, MM Sultan US Patent App. 17/971,366, 2023 | | 2023 |
| Pretraining deep learning molecular representations for property prediction B Liu, W Hu, J Leskovec, P Liang, V Pande ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
| Tethering BODIPY through boron B Liu, N Novikova, M Simpson, B Stocker, T Soehnel, M Timmer, D Ware, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
