Chang‐Yu Hsieh

1. Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models
   2019/06/22 by Guangyong Chen, Pengfei Chen, Chen, Guangyong +21 · 12 citations
   Materials Science · Computer Science · Biochemistry, Genetics and Molecular Biology · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Metabolomics and Mass Spectrometry Studies
2. Sample-efficient Multi-objective Molecular Optimization with GFlowNets
   2023/02/08 by Yiheng Zhu, Zhu, Yiheng, Jialu Wu +10 · 10 citations
   Computer Science · Engineering · Materials Science · #Computational Drug Discovery Methods #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning in Materials Science #Process Optimization and Integration
3. ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
   2021/03/30 by Guoli Xiong, Guo‐Li Xiong, Zhenxing Wu +14 · 7 citations
   Computer Science · Materials Science · Pharmacology, Toxicology and Pharmaceutics · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Pharmacogenetics and Drug Metabolism
4. Optimizing Quantum Annealing Schedules with Monte Carlo Tree Search enhanced with neural networks
   2020/04/06 by Yuqin Chen, Yu Chen, Chen, Yu-Qin +7 · 6 citations
   Computer Science · Materials Science · #Quantum Computing Algorithms and Architecture #Machine Learning in Materials Science #Quantum Information and Cryptography
5. Variational Quantum Simulation of Chemical Dynamics with Quantum Computers
   2021/10/12 by Chee‐Kong Lee, Chang‐Yu Hsieh, Lee, Chee-Kong +5 · 4 citations
   Computer Science · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Neural Networks and Reservoir Computing
6. Deep Lead Optimization: Leveraging Generative AI for Structural Modification
   2024/04/30 by Odin Zhang, Zhang, Odin, Haitao Lin +17 · 5 citations
   Engineering · #Artificial Intelligence (cs.AI) #BIM and Construction Integration #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Manufacturing Process and Optimization
7. A Nonequilibrium Variational Polaron Theory to Study Quantum Heat Transport
   2019/07/03 by Chang‐Yu Hsieh, Hsieh, ChangYu, Junjie Liu +5 · 2 citations
   Engineering · Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Statistical Mechanics (cond-mat.stat-mech) #Thermal Radiation and Cooling Technologies #Thermal properties of materials
8. ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution
   2022/05/19 by Lixue Cheng, Cheng, Lixue, Ziyi Yang +7 · 2 citations
   Biochemistry, Genetics and Molecular Biology · #Biomolecules (q-bio.BM) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Protein Structure and Dynamics #Quantitative Methods (q-bio.QM) #RNA and protein synthesis mechanisms #vaccines and immunoinformatics approaches
9. Rethinking the Usage of Batch Normalization and Dropout in the Training of Deep Neural Networks
   2019/05/14 by Guangyong Chen, Pengfei Chen, Chen, Guangyong +9 · 1 citation
   Computer Science · #Advanced Neural Network Applications #Adversarial Robustness in Machine Learning #Domain Adaptation and Few-Shot Learning #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning (stat.ML) #Machine Learning and Data Classification #Neural Networks and Applications
10. Modeling Protein Using Large-scale Pretrain Language Model
    2021/08/17 by Yijia Xiao, Xiao, Yijia, Jiezhong Qiu +7 · 2 citations
    Biochemistry, Genetics and Molecular Biology · #Biomolecules (q-bio.BM) #Computation and Language (cs.CL) #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Bioinformatics #Protein Structure and Dynamics #RNA and protein synthesis mechanisms
11. Graph Neural Networks in Modern AI-aided Drug Discovery
    2025/06/07 by Odin Zhang, Haitao Lin, Zhang, Odin +21 · 3 citations
    Computer Science · Materials Science · #Advanced Graph Neural Networks #Biomolecules (q-bio.BM) #Computational Drug Discovery Methods #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Machine Learning in Materials Science
12. ProtFlow: Fast Protein Sequence Design via Flow Matching on Compressed Protein Language Model Embeddings
    2025/04/15 by Zitai Kong, Yiheng Zhu, Kong, Zitai +16 · 2 citations
    Biochemistry, Genetics and Molecular Biology · Medicine · #vaccines and immunoinformatics approaches #Monoclonal and Polyclonal Antibodies Research #Machine Learning in Bioinformatics