Chang-Yu Hsieh

发表

ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution

Shengyu Zhang, Lixue Cheng, Ziyi Yang, 2022, ArXiv.

Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation

Huanxiang Liu, Tingjun Hou, Yuwei Yang, 2022, J. Chem. Inf. Model..

An adaptive graph learning method for automated molecular interactions and properties predictions

Qifeng Bai, Huanxiang Liu, Shengyu Zhang, 2022, Nature Machine Intelligence.

ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution

Shengyu Zhang, Lixue Cheng, Ziyi Yang, 2022, ArXiv.

ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery.

Jike Wang, Huiyong Sun, Tingjun Hou, 2022, Journal of medicinal chemistry.

ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution

Shengyu Zhang, Lixue Cheng, Ziyi Yang, 2022, ArXiv.

MdrDB: Mutation-induced drug resistance DataBase

J. Qiu, J. Allcock, Zhaofeng Ye, 2022, bioRxiv.

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

Honglin Li, Jike Wang, Zhitong Bing, 2022, Journal of medicinal chemistry.

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

Aiping Lu, Xiangxiang Zeng, Tingjun Hou, 2021, Nucleic Acids Res..

Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform

Jonathan P. Mailoa, J. Qiu, Shengyu Zhang, 2023, ArXiv.

Heterogeneous relational message passing networks for molecular dynamics simulations pdf

Bing-Lin Gu, Wenhui Duan, Zun Wang, 2021, npj Computational Materials.

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

Jiming Chen, Shibo He, Tingjun Hou, 2021, Nature Communications.

Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning

Tingjun Hou, Benben Liao, Jike Wang, 2021, Nature Machine Intelligence.

Retroformer: Pushing the Limits of Interpretable End-to-end Retrosynthesis Transformer

Chang-Yu Hsieh, Shengyu Zhang, Ben Liao, 2022, ICML.

TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions.

Jike Wang, Tingjun Hou, Lei Xu, 2022, Journal of medicinal chemistry.

InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictions.

Jike Wang, Tingjun Hou, Lei Xu, 2021, Journal of medicinal chemistry.

Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning

Jike Wang, Huiyong Sun, Tingjun Hou, 2022, Briefings Bioinform..

Modeling Protein Using Large-scale Pretrain Language Model pdf

Jiezhong Qiu, Jie Tang, Yijia Xiao, 2021, ArXiv.

Deep-BGCpred: A unified deep learning genome-mining framework for biosynthetic gene cluster prediction

Shengyu Zhang, B. Liao, Ziyi Yang, 2021, bioRxiv.

SPLDExtraTrees: Robust machine learning approach for predicting kinase inhibitor resistance pdf

Zhaofeng Ye, Yijia Xiao, Ziyi Yang, 2021, Briefings Bioinform..

A mutation-induced drug resistance database (MdrDB)

J. Qiu, J. Allcock, Shengyu Zhang, 2023, Communications chemistry.

Knowledge-based BERT: a method to extract molecular features like computational chemists

Jike Wang, Tingjun Hou, Dongsheng Cao, 2022, Briefings Bioinform..

ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution

Shengyu Zhang, Lixue Cheng, Ziyi Yang, 2022, ArXiv.

Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform

J. Qiu, Shengyu Zhang, Zhaofeng Ye, 2023, ArXiv.