Machine Learning Papers
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NEW! Predicting Individual Irregular Mobility via Web Search-Driven Bipartite Graph Neural Networks
Jiawei Xue, Takahiro Yabe, Kota Tsubouchi, Jianzhu Ma, Satish V. Ukkusuri
IEEE Transactions on Knowledge and Data Engineering 2024 corresponding author
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NEW! TFG: Unified Training-Free Guidance for Diffusion Models
Haotian Ye, Haowei Lin, Jiaqi Han, Minkai Xu, Sheng Liu, Yitao Liang, Jianzhu Ma, James Zou, Stefano Ermon
NeurIPS 2024 Spotlight
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NEW! Enhancing Protein Mutation Effect Prediction through a Retrieval-Augmented Framework
Ruihan Guo, Rui Wang, Ruidong Wu, Zhizhou Ren, Jiahan Li, Shitong Luo, Zuofan Wu, qiang liu, Jian Peng, Jianzhu Ma
NeurIPS 2024
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NEW! Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
Xiangxin Zhou, Jiaqi Guan, Yijia Zhang, Xingang Peng, Liang Wang, Jianzhu Ma
NeurIPS 2024
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NEW! Projecting Molecules into Synthesizable Chemical Spaces
Shitong Luo, Wenhao Gao, Zuofan Wu, Jian Peng, Connor W. Coley, Jianzhu Ma
ICML 2024
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NEW! Full-Atom Peptide Design based on Multi-modal Flow Matching
Jiahan Li, Chaoran Cheng, Zuofan Wu, Ruihan Guo, Shitong Luo, Zhizhou Ren, Jian Peng, Jianzhu Ma
ICML 2024
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NEW! FAFE: Immune Complex Modeling with Geodesic Distance Loss on Noisy Group Frames
Ruidong Wu, Ruihan Guo, Rui Wang, Shitong Luo, Yue Xu, Jiahan Li, Jianzhu Ma, Qiang Liu, Yunan Luo, Jian Peng
ICML 2024 corresponding author Spotlight
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NEW! Selecting Large Language Model to Fine-tune via Rectified Scaling Law
Haowei Lin, Baizhou Huang, Haotian Ye, Qinyu Chen, Zihao Wang, Sujian Li, Jianzhu Ma, Xiaojun Wan, James Zou, Yitao Liang
ICML 2024
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NEW! InstaFlow: One Step is Enough for High-Quality Diffusion-Based Text-to-Image Generation
Xingchao Liu, Xiwen Zhang, Jianzhu Ma, Jian Peng, Qiang Liu
ICLR 2024
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MCU: A Task-centric Framework for Open-ended Agent Evaluation in Minecraft
Haowei Lin, Zihao Wang, Jianzhu Ma, Yitao Liang
NeurIPS 2023 Workshop ALOE
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ProBio: A Protocol-guided Multimodal Dataset for Molecular Biology Lab
Jieming Cui, Ziren Gong, Baoxiong Jia, Siyuan Huang, Zilong Zheng, Jianzhu Ma, Yixin Zhu
NeurIPS 2023
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xTrimoGene: An Efficient and Scalable Representation Learner for Single-Cell RNA-Seq Data
Jing Gong, Minsheng Hao, Xin Zeng, Chiming Liu, Jianzhu Ma, Xingyi Cheng, Taifeng Wang, Xuegong Zhang, Le Song
NeurIPS 2023
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LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion
Jiaqi Guan, Xingang Peng, PeiQi Jiang, Yunan Luo, Jian Peng, Jianzhu Ma
NeurIPS 2023 Spotlight
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Scientific Computing with Diffractive Optical Neural Networks
Ruiyang Chen, Yingheng Tang, Jianzhu Ma , Weilu Gao
Advanced Intelligent Systems 2023
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DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design
Jiaqi Guan, Xiangxin Zhou, Yuwei Yang, Yu Bao, Jian Peng, Jianzhu Ma, Qiang Liu, Liang Wang, Quanquan Gu
ICML 2023
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Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Generation
Xingang Peng, Jiaqi Guan, Qiang Liu, Jianzhu Ma
ICML 2023
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Rotamer Density Estimators are Unsupervised Learners of the Effect of Mutations on Protein-Protein Interaction
Shitong Luo, Yufeng Su, Zuofan Wu, Chenpeng Su, Jian Peng, Jianzhu Ma
ICLR 2023
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Learning Sparse Group Models Through Boolean Relaxation
Yijie Wang, Yuan Zhou, Xiaoqing Huang, Kun Huang, Jie Zhang, Jianzhu Ma
ICLR 2023
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Boosting the Cycle Counting Power of Graph Neural Networks with I^2-GNNs
Yinan Huang, Xingang Peng, Jianzhu Ma, Jianzhu Ma, Muhan Zhang
ICLR 2023
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3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
Jiaqi Guan, Wesley Wei Qian, Xingang Peng, Yufeng Su, Jian Peng, Jianzhu Ma
ICLR 2023
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Physics-informed Neural Network for Forecasting Time-domain Signals in Terahertz Resonances
Yingheng Tang, Jichao Fan, Xinwei Li, Jianzhu Ma, Minghao Qi, Cunxi Yu, Weilu Gao
CLEO: Science and Innovations 2022
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Device-System End-to-End Design of Photonic Neuromorphic Processor Using Reinforcement Learning
Yingheng Tang, Princess Tara Zamani, Ruiyang Chen, Jianzhu Ma, Minghao Qi, Cunxi Yu, Weilu Gao
Laser & Photonics reviews 2022
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Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models
Shitong Luo, Yufeng Su, Xingang Peng, Sheng Wang, Jian Peng, Jianzhu Ma
NeurlPS 2022
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Efficient Meta Reinforcement Learning for Preference-based Fast Adaptation
Zhizhou Ren, Anji Liu, Yitao Liang, Jian Peng, Jianzhu Ma
NeurlPS 2022
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MobilePrune: Neural Network Compression via ℓ0 Sparse Group Lasso on
the Mobile System
Yubo Shao, Kaikai Zhao, Zhiwen Cao, Zhehao Peng, Xingang Peng, Pan Li, Yijie Wang, Jianzhu Ma
Sensor 2022
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Multiwave COVID-19 Prediction from Social Awareness using Web Search and Mobility Data
Jiawei Xue, Takahiro Yabe, Kota Tsubouchi, Jianzhu Ma , Satish V. Ukkusuri
KDD 2022 corresponding author Oral presentation
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Proximal Exploration for Model-guided Biological Sequence Design
Zhizhou Ren, Jiahan Li, Fan Ding, Yuan Zhou, Jianzhu Ma , Jian Peng
ICML 2022 Short presentation
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Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Xingang Peng, Shitong Luo, Jiaqi Guan, Qi Xie, Jian Peng, Jianzhu Ma
ICML 2022 Short presentation
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3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
Yinan Huang, Xingang Peng, Jianzhu Ma , Muhan Zhang
ICML 2022 corresponding author Long presentation
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Equivariant Point Set Analysis via Learning Orientations for Message Passing
Shitong Luo, Jiahan Li, Jiaqi Guan, Yufeng Su, Chaoran Cheng, Jian Peng, Jianzhu Ma
CVPR 2022 Oral presentation
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Physics-Guided and Physics-Explainable Recurrent Neural Network for Time Dynamics in Optical Resonances
Yingheng Tang, Jichao Fan, Xinwei Li, Jianzhu Ma , Minghao Qi, Cunxi Yu, Weilu Gao
Nature Computational Science 2022
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Neural Energy Minimization for Molecular Conformation Optimization
Jiaqi Guan, Wei Qian, Qiang Liu, Wei-ying Ma, Jianzhu Ma, Jian Peng
ICLR 2022
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Neural Predicting Higher-order Patterns in Temporal Networks
Yuyun Liu, Jianzhu Ma, Pan Li
WWW 2022
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Quantifying spatial homogeneity of urban road networks via graph neural networks
Jiawei Xue, Nan Jiang, Senwei Liang, Qiyuan Pang, Takahiro Yabe, Satish Ukkusuri, Jianzhu Ma
Nature Machine Intelligence 2022 cover paper
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A 3D Generative Model for Structure-Based Drug Design
Shitong Luo, Jiaqi Guan, Jianzhu Ma, Jian Peng
NeurlPS 2021
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Fast Projection onto the Capped Simplex withApplications to Sparse Regression in Bioinformatics
Andersen Ang, Jianzhu Ma, Nianjun Liu, Kun Huang, Yijie Wang
NeurlPS 2021
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XOR-CD: Linearly Convergent Constrained Structure Generation
Fan Ding, Jianzhu Ma, Jinbo Xu, Yexiang Xue
ICML 2021 oral presentation
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AirSign: Smartphone Authentication by Signing in the Air
Yubo Shao, Tinghan Yang, He Wang, Jianzhu Ma
Sensor 2021
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PALM: Probabilistic Area Loss Minimization for Protein Sequence Alignment
Fan Ding, Nan Jiang, Jianzhu Ma, Jian Peng, Jinbo Xu, Yexiang Xue
UAI 2021
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Breaking the Limit of Graph Neural Networks by Improving the Assortativity of Graphs with Local Mixing Patterns
Susheel Suresh, Vinith Budde, Jennifer Neville, Pan Li, Jianzhu Ma
KDD 2021
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Causality in machine learning: When causal inference meets deep neural networks
Yunan Luo, Jian Peng, Jianzhu Ma
Nature Machine Intelligence 2020
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Structure Learning Constrained by Node-Specific Degree Distribution
Jianzhu Ma, Sheng Wang and Jinbo Xu
UAI 2015
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Estimating the Partition Function of Graphical Models Using Langevin Importance Sampling
Jianzhu Ma, Jian Peng, Sheng Wang and Jinbo Xu
AI & Statistics 2013 oral presentation
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Biology Papers
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NEW! Group retrosynthetic planning as neurosymbolic programming
Xuefeng Zhang, Haowei Lin, Muhan Zhang, Yuan Zhou, and Jianzhu Ma
Nature Communications 2024 corresponding author
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NEW! Large Scale Foundation Model on Single-cell Transcriptomics
Minsheng Hao, Jing Gong, Xin Zeng, Chiming Liu, Yucheng Guo, Xingyi Cheng, Taifeng Wang, Jianzhu Ma, Le Song, Xuegong Zhang
Nature Methods 2024 corresponding author
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Single-cell transcriptomics reveals the heterogeneity of the immune landscape of IDH-wildtype high-grade gliomas
Xiaojuan Ran, Jian Zheng, Linchao Chen, Zhen Xia, Yin Wang, Chengfang Sun, Chen Guo, Peng Lin, Fuyi Liu, Chun Wang, Jianguo Zhou, Chongyuan Sun, Qichang Liu,
Jianzhu Ma , Zhiyong Qin, Xiangdong Zhu, Qi Xie
Cancer Immunology Research 2023
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Extrapolating Heterogeneous Time-Series Gene Expression Data using Sagittarius
Addie Woicik, Mingxin Zhang, Janelle Chan, Jianzhu Ma, Sheng Wang
Nature Machine Intelligence 2023
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Con-AAE: Contrastive Cycle Adversarial Autoencoders for Single-cell Multi-omics Alignment and Integration
Xuesong Wang, Zhihang Hu, Tingyang Yu, Yixuan Wang, Ruijie Wang, Yumeng Wei, Juan Shu, Jianzhu Ma and Yu Li
Bioinformatics 2023
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Characterizing the interaction conformation between T cell receptors and epitopes with deep learning
Xingang Peng, Yipin Lei, Peiyuan Feng, Lemei Jia, Jianzhu Ma , Dan Zhao and Jianyang Zeng
Nature Machine Intelligence 2023
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Pisces: A combo-wise contrastive learning approach to synergistic drug combination prediction
Jiacheng Lin, Hanwen Xu, Addie Woicik, Jianzhu Ma and Sheng Wang
RECOMB 2023
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Boosting single-cell gene regulatory network
reconstruction via bulk-cell transcriptomic data
Hantao Shu, Fan Ding, Jingtian Zhou, Yexiang Xue, Dan Zhao, Jianyang Zeng and Jianzhu Ma
Briefings in Bioinformatics 2022
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Single-cell multiomics analysis reveals regulatory programs in clear cell renal cell carcinoma
Qi Xie, Zhilin Long, Chengfang Sun, Min Tang, Yin Wang, Jiayan Ma, Jichuan Yu, Jingchao Wei, Jianzhu Ma , Bohan Wang, and Jiaming Wen
Cell Discovery 2022
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Deep learning guided optimization of human antibody against SARS-Cov-2 variants with broad neutralization
Sisi Shan, Shitong Luo, Ziqing Yang, Junxian Hong, Yufeng Su, Fan Ding, Chengyu Li, Peng Chen, Jianzhu Ma, Xuanling Shi, Qi Zhang, Bonnie Berger, Linqi Zhang, Jian Peng
PNAS 2022
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scPretrain: Multi-task self-supervised learning for cell type classification
Ruiyi Zhang, Yunan Luo, Jianzhu Ma, Ming Zhang, Sheng Wang
Bioinformatics 2022
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Next decade’s AI-based drug development features the tight integration of data and computation
Yunan Luo, Jian Peng, Jianzhu Ma
Health Data Science 2021
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A multi-scale map of cell structure fusing protein images and interactions
Yue Qin, Edward L. Huttlin, Casper F. Winsnes, Maya L. Gosztyla, Ludivine Wacheul, Marcus R. Kelly, Steven M. Blue, Fan Zheng, Michael Chen, Leah V. Schaffer, Katherine Licon, Anna Bäckström,
Laura Pontano Vaites, John J. Lee, Wei Ouyang, Sophie N. Liu, Tian Zhang, Erica Silva, Jisoo Park, Adriana Pitea, Jason F. Kreisberg, Steven P. Gygi, Jianzhu Ma, J. Wade Harper, Gene W. Yeo,
Denis L. J. Lafontaine, Emma Lundberg,Trey Ideker
Nature 2021
SARS-CoV-2 exacerbates proinflammatory responses in myeloid cells through ACE2-independent interactions via C-type lectin receptors and TTYH2
Qiao Lu, Jia Liu, Shuai Zhao, Maria Florencia Gomez Castro, Maudry Laurent-Rolle, Jianbo Dong, Xiaojuan Ran, Payal Damani-Yokota, Hongzheng Tang, Triantafyllia Karakousi, Juhee Son, Maria E. Kaczmarek, Ze Zhang, Stephen T. Yeung, Broc T. McCune, Rita E. Chen, Fei Tang, Xianwen Ren, Xufeng Chen, Jack C.C. Hsu, Marianna Teplova, Betty Huang, Haijing Deng, Zhilin Long, Tenny Mudianto, Shumin Jin, Peng Lin, Jasper Du, Ruochen Zang, Tina Tianjiao Su, Alberto Herrera, Ming Zhou, Renhong Yan, Jia Cui, James Zhu, Qiang Zhou, Tao Wang, Jianzhu Ma, Sergei B. Koralov, Zemin Zhang, Iannis Aifantis, Leopoldo N. Segal, Michael S. Diamond, Kamal M. Khanna, Kenneth A. Stapleford, Peter Cresswel, Yue Liu, Siyuan Ding, Qi Xie, Jun Wang
Immunity 2021 (Impact Factor=22)
Modeling Gene Regulatory Networks Using Neural Network Architectures
Hantao Shu, Jingtian Zhou, Qiuyu Lian, Han Li, Dan Zhao, Jianyang Zeng, Jianzhu Ma
Nature Computational Science 2021
ParsVNN: parsimony visible neural networks for uncovering cancer-specific and drug-sensitive genes and pathways
Xiaoqing Huang, Kun Huang, Travis Johnson, Milan Radovich, Jie Zhang, Jianzhu Ma, Yijie Wang
NAR genomics and bioinformatics 2021 corresponding author
Predicting MHC-peptide binding affinity by differential boundary tree
Peiyuan Feng, Jianyang Zeng and Jianzhu Ma
ISMB 2021
Disease Gene Prediction with Privileged Information and Heteroscedastic Dropout
Juan Shu, Yu Li, Sheng Wang, Bowei Xi and Jianzhu Ma
ISMB 2021
Towards the prediction of higher-order genetic interactions
Ruochi Zhang, Jianzhu Ma, Jian Ma
RECOMB 2021 corresponding author
Predicting drug response and synergy using a deep learning model of a cancer cell
Brent Kuenzi, Jisoo Park, Samson H. Fong, Kyle Salinas Sanchez, Jason F. Kreisberg, Jianzhu Ma, Trey Ideker
Cancer Cell 2020
A conserved epigenetic progression aligns dog and human age
Tina Wang, Jianzhu Ma, Andrew N. Hogan, Samson Fong, Katherine Licon, Brian Tsui, Jason F. Kreisberg, Peter D. Adams, Anne-Ruxandra Carvunis, Danika L. Bannasch, Elaine A. Ostrander and Trey Ideker
Cell Systems 2020
Artificial-Cell-Type Aware Cell Type Classification in CITE-seq
Qiuyu Lian, Hongyi Xin, Jianzhu Ma, Liza Konnikova, Wei Chen, Jin Gu and Kong Chen
ISMB 2020
Few-shot learning creates predictive models of drug response that translate from high-throughput screens to individual patients
Jianzhu Ma, Samson Fong, Yunan Luo, Christopher Bakkenist, John Paul Shen, Soufiane Mourragui, Lodewyk Wessels, Marc Hafner, Roded Sharan, Jian Peng, Trey Ideker
Nature Cancer 2020
Robust Single-Cell Hi-C Clustering by Convolution and Random Walk based Imputation
Jingtian Zhou, Jianzhu Ma, Yusi Chen, Chuankai Cheng, Bokan Bao, Jian Peng, Terrence J. Sejnowski, Jesse R. Dixon, Joseph R. Ecker
PNAS 2019 co-first author
DDOT: A Swiss-Army Knife for Investigating Data-Driven Biological Ontologies
Michael Ku Yu, Jianzhu Ma, Keiichiro Ono, Fan Zheng, Samson H. Fong, Aaron Gary, Jing Chen, Barry Demchak, Dexter Pratt, Trey Ideker
Cell Systems 2019 co-first author
Mitigating Data Scarcity in Protein Binding Prediction Using Meta-Learning
Yunan Luo, Jianzhu Ma, Xiaoming Zhao, Yufeng Su, Yang Liu, Trey Ideker, Jian Peng
RECOMB 2019 co-first author
Visible Machine Learning for Biomedicine
Michael Ku Yu, Jianzhu Ma, Jasmin Fisher, Jason F. Kreisberg, Benjamin J. Raphael, Trey Ideker
Cell 2018 co-first author
Typing tumors using pathways selected by somatic evolution
Sheng Wang, Jianzhu Ma, Wei Zhang, John Shen, Justin Huang, Jian Peng, Trey Ideker
Nature Communications 2018 co-first author
Classifying tumors by supervised network propagation
Wei Zhang, Jianzhu Ma, Trey Ideker
ISMB 2018 co-first author
Using deep learning to model the hierarchical structure and function of a cell
Jianzhu Ma, Michael Ku Yu, Samson Fong, Keiichiro Ono, Eric Sage, Barry Demchak, Roded Sharan, Trey Ideker
Nature Methods 2018
Deciphering signaling specificity with deep neural networks
Yunan Luo, Jianzhu Ma, Yang Liu, Qing Ye, Trey Ideker, Jian Peng
RECOMB 2018 co-first author
Annotating gene sets by mining large literature collections with protein networks
Sheng Wang, Jianzhu Ma, Michael Ku Yu, Fan Zheng, Edward W Huang, Jiawei Han, Jian Peng, Trey Ideker
Pacific Symposium on Biocomputing 2018 co-first author
DeepBound: Accurate Identification of Transcript Boundaries via Deep Convolutional Neural Fields
Mingfu Shao, Jianzhu Ma, Sheng Wang
ISMB 2017 co-first author
AUCpreD: proteome-level protein disorder prediction by AUC-maximized Deep Convolutional Neural Fields
Sheng Wang, Jianzhu Ma, Jinbo Xu
ECCB 2016
ModuleAlign: Module-based global alignment of protein-protein interaction networks
Somaye Hashemifar, Jianzhu Ma, Hammad Naveed, Stefan Canzar, Jinbo Xu
ECCB 2016
Protein secondary structure prediction using deep convolutional neural fields
Sheng Wang, Jian Peng, Jianzhu Ma, Jinbo Xu
Scientific Reports 2016
Bermuda: de novo assembly of transcripts with new insights for handling uneven coverage
Qingming Tang, Sheng Wang, Jian Peng, Jianzhu Ma, Jinbo Xu
ACM BCB 2016
AcconPred: Predicting Solvent Accessibility and Contact Number Simultaneously by a Multi-Task Learning Framework under the Conditional Random Fields Model
Jianzhu Ma and Sheng Wang
BioMed Research International 2015
Protein Contact Prediction by Integrating Joint Evolutionary Coupling Analysis and Supervised Learning
Jianzhu Ma, Sheng Wang, Zhiyong Wang and Jinbo Xu
RECOMB and Biofinformatics 2015
MRFalign: Protein Homology Detection through Alignment of Markov Random Fields
Jianzhu Ma, Sheng Wang, Jinbo Xu
RECOMB and PLOS Computational Biology 2014
This work also won the following awards:
Best Paper Award of RECOMB 2014
Best Poster Award of 2nd Zing Conference on Protein and RNA Structure Prediction
Warren DeLano Award of 3DSIG 2014
Predicting diverse M-best protein contact maps
Siqi Sun,Jianzhu Ma, Jinbo Xu
BIBM 2015
DeepCNF-D: Predicting Protein Order/Disorder Regions by Weighted Deep Convolutional Neural Fields
Sheng Wang, Jianzhu Ma, Jinbo Xu
International Journal of Molecular Sciences 2015
An Integrative Computational Approach for Prioritization of Genomic Variants
Inna Dubchak, Sandhya Balasubramanian, Sheng Wang, Cem Meyden, Dinanath Sulakhe, Alexander Poliakov, Daniela Börnigen, Bingqing Xie, Andrew Taylor, Jianzhu Ma, Alex R Paciorkowski, Ghayda M Mirzaa, Paul Dave, Gady Agam, Jinbo Xu, Lihadh Al-Gazali, Christopher E Mason, M Elizabeth Ross, Natalia Maltsev and T Conrad Gilliam
PLOS ONE 2015
Algorithms, Applications and Challenges of Protein Structure Alignment
Jianzhu Ma and Sheng Wang
Journal of Advances in Protein Chemistry and Structural Biology 2014
Protein Threading Using Context-Specific Alignment Potential
Jianzhu Ma, Sheng Wang and Jinbo Xu
ISMB 2013
A Conditional Neural Fields Model for Protein Threading
Jianzhu Ma, Jian Peng, Sheng Wang and Jinbo Xu
ISMB 2012
Fast and Automatic Pairwise Structure Alignment Algorithm close to Manually-Curated Precision
Scientific Reports and 3DSIG 2012. Warren DeLano Award
A Self-Adaptive Mechanism for Software Configuration Based on Case-based Reasoning and Policy
Maoguang Wang, Hong Mei, Wenpin Jiao, Junjing Jie and Jianzhu Ma
AICI 2010
An Empirical Study on the Impacts of Autonomy of Components on Qualities of Software Systems
Shiting Xun, Jianzhu Ma, Wenpin Jiao and Fanjing Meng
EASe 2011
A Two-way Selections based Approach to Automated Integration of Multi-Agent Systems
Xi Fang, Jianzhu Ma, Maoguang Wang and Wenpin Jiao
3rd National Conference on Agent Theory and Application 2010
A Browser-based Framework for Data Cache in Web-Delivered Service Composition
Jiyu Huang, Xuanzhe Liu, Qi Zhao, Jianzhu Ma and Gang Huang
SOCA 2010 (Best paper running up)
Design and Implementation of a Cooperate Framework for Autonomous Component based on Rule Injection
Jianzhu Ma, Jiyu Huang and Wenpin Jiao
NASAC 2009
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