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Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space., , , , , , , , , and 2 other author(s). J. Chem. Inf. Model., 64 (4): 1213-1228 (February 2024)Learning on topological surface and geometric structure for 3D molecular generation., , , , , , , , , and 5 other author(s). Nat. Comput. Sci., 3 (10): 849-859 (2023)SPLDExtraTrees: robust machine learning approach for predicting kinase inhibitor resistance., , , , and . Briefings Bioinform., (2022)ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling., , , , , , , , , and 4 other author(s). Nat. Mac. Intell., 5 (9): 1020-1030 (September 2023)Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer., , , and . CoRR, (2022)Generative AI for Controllable Protein Sequence Design: A Survey., , , , , , , , and . CoRR, (2024)Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models., , , , , , , , , and . J. Cheminformatics, 13 (1): 12 (2021)Retroformer: Pushing the Limits of End-to-end Retrosynthesis Transformer., , , and . ICML, volume 162 of Proceedings of Machine Learning Research, page 22475-22490. PMLR, (2022)From molecules to scaffolds to functional groups: building context-dependent molecular representation via multi-channel learning., , , , and . CoRR, (2023)Quantum algorithms for feedforward neural networks., , , and . CoRR, (2018)