Hsieh, Chang-Yu

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Jiang, D., Wu, Z., Hsieh, C.-Y., Chen, G., Liao, B., Wang, Z., Shen, C., Cao, D., Wu, J., & Hou, T. (2021) · Journal of Cheminformatics

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 664

Could graph neural networks learn better molecular representation for drug discovery? a comparison study of descriptor-based and graph-based models

Jiang, D., Wu, Z., Hsieh, C.-Y., Chen, G., Liao, B., Wang, Z., Shen, C., Cao, D., Wu, J., & Hou, T. (2020) · Journal of Cheminformatics

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 664

A unified drug–target interaction prediction framework based on knowledge graph and recommendation system

Ye, Q., Hsieh, C.-Y., Yang, Z., Kang, Y., Chen, J., Cao, D., He, S., & Hou, T. (2021) · Nature Communications

Computational Drug Discovery MethodsRecommender Systems and Techniques

Cited by 261

RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design

Wang, M., Hsieh, C.-Y., Wang, J., Wang, D., Weng, G., Shen, C., Yao, X., Bing, Z., Li, H., Cao, D., et al. (2022) · Journal of Medicinal Chemistry

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 99

Neural predictor based quantum architecture search

Zhang, S.-X., Hsieh, C.-Y., Zhang, S., & Yao, H. (2021) · Machine Learning: Science and Technology

Quantum Computing Algorithms and ArchitectureQuantum many-body systems

Cited by 88

The prospects of Monte Carlo antibody loop modelling on a fault-tolerant quantum computer

Allcock, J., Vangone, A., Meyder, A., Adaszewski, S., Strahm, M., Hsieh, C.-Y., & Zhang, S. (2022) · Frontiers in Drug Discovery

Quantum Computing Algorithms and ArchitectureComputational Drug Discovery Methods

Cited by 12

Evaluating Large Language Models in Scientific Discovery

Song, Z., Lu, J., Du, Y., Yu, B., Pruyn, T. M., Huang, Y., Guo, K., Luo, X., Qu, Y., Qu, Y., et al. (2025) · arXiv

Topic ModelingArtificial Intelligence Applications

Cited by 3