Chang-Yu Hsieh

发表

From molecules to scaffolds to functional groups: building context-dependent molecular representation via multi-channel learning

Jialun Wu, Tingjun Hou, Yue Wan, 2023, ArXiv.

From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery

Zhenxing Wu, Yafeng Deng, Tingjun Hou, 2023, J. Chem. Inf. Model..

Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning

Huanxiang Liu, Qing Ye, Zhenxing Wu, 2023, Research.

Generative AI for Controllable Protein Sequence Design: A Survey

Hongxia Xu, Weize Liu, Jialun Wu, 2024, ArXiv.

Deep-learning-based prediction framework for protein-peptide interactions with structure generation pipeline

Huiyong Sun, P. Pan, Dejun Jiang, 2024, Cell Reports Physical Science.

Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening.

Xujun Zhang, Yu Kang, Haotian Zhang, 2024, Accounts of chemical research.

Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes.

Ercheng Wang, Hongyan Du, Dejun Jiang, 2024, Physical chemistry chemical physics : PCCP.

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

P. Pan, Gaoqi Weng, Xiaojun Yao, 2024, J. Chem. Inf. Model..

Learning on topological surface and geometric structure for 3D molecular generation

Guangyong Chen, P. Pan, Gaoqi Weng, 2023, Nature Computational Science.

CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training

P. Pan, Xujun Zhang, Jianfei Song, 2023, Chemical science.

ECloudGen: Access to Broader Chemical Space for Structure-based Molecule Generation

Jintu Zhang, Odin Zhang, Jieyu Jin, 2024, bioRxiv.

Deep Geometry Handling and Fragment-wise Molecular 3D Graph Generation

P. Pan, Xujun Zhang, Zhenxing Wu, 2024, ArXiv.

SynCluster: Reaction Type Clustering and Recommendation Framework for Synthesis Planning

Yu Kang, Tiantao Liu, Tingjun Hou, 2023, JACS Au.

DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery

Hongyan Du, Dejun Jiang, Xujun Zhang, 2024, J. Chem. Inf. Model..

A flexible data-free framework for structure-based de novo drug design with reinforcement learning

P. Pan, Dan Li, Hongyan Du, 2023, Chemical science.

Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency

Guangyong Chen, P. Pan, Xujun Zhang, 2023, Briefings in bioinformatics.

Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization.

P. Pan, Zhe Wang, Yu Kang, 2024, Journal of chemical theory and computation.