| Unimap: universal smiles-graph representation learning S Feng, L Yang, Y Huang, Y Ni, W Ma, Y Lan arXiv preprint arXiv:2310.14216, 2023 | 6 | 2023 |
| UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning S Feng, Y Ni, M Li, Y Huang, ZM Ma, WY Ma, Y Lan International Conference on Machine Learning (ICML 2024), 2024 | 4 | 2024 |
| Rethinking Specificity in SBDD: Leveraging Delta Score and Energy-Guided Diffusion B Gao, M Ren, Y Ni, Y Huang, B Qiang, ZM Ma, WY Ma, Y Lan International Conference on Machine Learning (ICML 2024), 2024 | 2 | 2024 |
| GPX4 allosteric activators inhibit ferroptosis and exert myocardial protection in doxorubicin-induced myocardial injury mouse model X Liu, Y Guo, Y Huang, Q Wang, Y Huang, Y Lei, Z Liu, L Zhang European Journal of Medicinal Chemistry 277, 116721, 2024 | | 2024 |
| Deep contrastive learning enables genome-wide virtual screening Y Jia, B Gao, J Tan, X Hong, W Zhu, H Tan, Y Xiao, Y Huang, Y Jin, ... bioRxiv, 2024.09. 02.610777, 2024 | | 2024 |
| SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction Y Huang, B Gao, Y Jia, H Ma, WY Ma, YQ Zhang, Y Lan arXiv preprint arXiv:2406.08961, 2024 | | 2024 |
| MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis S Feng, J Zheng, Y Jia, Y Huang, F Zhou, WY Ma, Y Lan arXiv preprint arXiv:2406.17797, 2024 | | 2024 |
| From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics B Gao, H Tan, Y Huang, M Ren, X Huang, WY Ma, YQ Zhang, Y Lan arXiv preprint arXiv:2406.08980, 2024 | | 2024 |
| Decipher Fundamental Atomic Interactions to Unify Generative Molecular Docking and Design X Peng, R Guo, Y Xu, J Guan, Y Jia, Y Huang, M Zhang, J Peng, J Sun, ... bioRxiv, 2024.10. 17.618827, 2024 | | 2024 |
| Recent advances from computer-aided drug design to artificial intelligence drug design K Wang, Y Huang, Y Wang, Q You, L Wang RSC Medicinal Chemistry 15 (12), 3978-4000, 2024 | | 2024 |
