| What can large language models do in chemistry? a comprehensive benchmark on eight tasks T Guo, B Nan, Z Liang, Z Guo, N Chawla, O Wiest, X Zhang Advances in Neural Information Processing Systems 36, 59662-59688, 2023 | 170 | 2023 |
| Graph-based molecular representation learning Z Guo, K Guo, B Nan, Y Tian, RG Iyer, Y Ma, O Wiest, X Zhang, W Wang, ... arXiv preprint arXiv:2207.04869, 2022 | 74 | 2022 |
| On the use of real-world datasets for reaction yield prediction M Saebi, B Nan, JE Herr, J Wahlers, Z Guo, AM Zurański, T Kogej, ... Chemical science 14 (19), 4997-5005, 2023 | 71 | 2023 |
| Strategic elements in computer-assisted retrosynthesis: A case study of the pupukeanane natural products MA Hardy, B Nan, O Wiest, R Sarpong Tetrahedron 104, 132584, 2022 | 9 | 2022 |
| Examination of Milstein Ru-PNN and Rh-Tribi/Tetrabi dual metal catalyst for isomerization-linear-hydroformylation of C4 raffinate and internal olefins R Zhang, X Yan, ST Bai, C Chen, B Nan, B Ma, J Wen, X Zhang Green Synthesis and Catalysis 3 (1), 40-45, 2022 | 6 | 2022 |
| MolX: Enhancing Large Language Models for Molecular Learning with A Multi-Modal Extension K Le, Z Guo, K Dong, X Huang, B Nan, R Iyer, X Zhang, O Wiest, W Wang, ... arXiv preprint arXiv:2406.06777, 2024 | 4 | 2024 |
| Can llms solve molecule puzzles? a multimodal benchmark for molecular structure elucidation K Guo, B Nan, Y Zhou, T Guo, Z Guo, M Surve, Z Liang, N Chawla, ... Advances in Neural Information Processing Systems 37, 134721-134746, 2025 | 3 | 2025 |
| Are we making much progress? Revisiting chemical reaction yield prediction from an imbalanced regression perspective Y Ma, X Huang, B Nan, N Moniz, X Zhang, O Wiest, NV Chawla Companion Proceedings of the ACM on Web Conference 2024, 790-793, 2024 | 3 | 2024 |
| Modeling non-uniform uncertainty in Reaction Prediction via Boosting and Dropout T Guo, C Ma, X Chen, B Nan, K Guo, S Pei, NV Chawla, O Wiest, X Zhang arXiv preprint arXiv:2310.04674, 2023 | 3 | 2023 |
| Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks Y Zhu, J Hwang, K Adams, Z Liu, B Nan, B Stenfors, Y Du, J Chauhan, ... The Twelfth International Conference on Learning Representations, 2023 | 3 | 2023 |
| Can LLMs Solve Molecule Puzzles? A MultimodalCan MultimodalBenchmark for Molecular Structure ElucidationBenchmark Elucidation K Guo, B Nan, Y Zhou, T Guo, Z Guo, M Surve, Z Liang, NV Chawla, ... NeuralPS, 2025 | | 2025 |
Olaf WiestUniversity of Notre DameVerificeret mail på nd.edu