Guoqing Liu

Senior Researcher

Publications

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- A Scientific Reasoning Model for Organic Synthesis Procedure Generation
  
  Guoqing Liu, Junren Li, Zihan Zhao, Eray Inanc, Krzysztof Maziarz, Jose Garrido Torres, Victor Garcia Satorras, Shoko Ueda, Christopher Bishop, Marwin Segler
  
  December 2025
  
  Preprint Project
- Accelerating protein engineering with fitness landscape modeling and reinforcement learning
  
  Haoran Sun, Liang He, Pan Deng, Guoqing Liu, Zhiyu Zhao, Yuliang Jiang, Chuan Cao, Fusong Ju, Lijun Wu, Haiguang Liu, Tao Qin, Tie-Yan Liu
  
  Nature Machine Intelligence | September 2025
  
  DOI Publication Github
- Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
  
  Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Austin Tripp, Junren Li, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
  
  August 2025
  
  Publication Access Project
- Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
  
  Yingce Xia, Peiran Jin, Shufang Xie, Liang He, Chuan Cao, Renqian Luo, Guoqing Liu, Yue Wang, Zequn Liu, Yuan-Jyue Chen, Yuan Chen, Zekun Guo, Yeqi Bai, Pan Deng, Yaosen Min, Zi‐Ang Lu, Hongxia Hao, Han Yang, Jielan Li, Chang Liu, Jia Zhang, Jian-Bo Zhu, Ke-Ming Wu, Wei Zhang, Kaiyuan Gao, Qizhi Pei, Qian Wang, Xixian Liu, Yanting Li, Houtian Zhu, Yeqing Lu, Mingqian Ma, Zun Wang, Tian Xie, Krzysztof Maziarz, Marwin H. S. Segler, Zhao Yang, Zi-wei Chen, Yu Shi, Shuxin Zheng, Lijun Wu, Chen Hu, Peggy Dai, Tiemin Liu, Hai-Long Liu, Tao Qin
  
  March 2025
  
  Preprint
- HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model
  
  Mingqian Ma, Guoqing Liu, Chuan Cao, Pan Deng, Tri Dao, Albert Gu, Peiran Jin, Zhao Yang, Yingce Xia, Renqian Luo, Pipi Hu, Zun Wang, Yuan-Jyue Chen, Haiguang Liu, Tao Qin
  
  February 2025
  
  Preprint
- Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases
  
  Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
  
  December 2024
  
  Publication Video Project
- Token-level Direct Preference Optimization
  
  Yongcheng Zeng, Guoqing Liu, Weiyu Ma, Ning Yang, Haifeng Zhang, Jun Wang
  
  ICML 2024 | April 2024
  
  DOI Publication Publication
- Re-evaluating Retrosynthesis Algorithms with Syntheseus
  
  Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
  
  Faraday Discussions | October 2023
  
  DOI Publication Publication
- Efficiently incorporating quintuple interactions into geometric deep learning force fields
  
  Zun Wang, Guoqing Liu, Yichi Zhou, Tong Wang, Bin Shao
  
  NeurIPS 2023 | October 2023
  
  Publication
- Connecting Large Language Models with Evolutionary Algorithms Yields Powerful Prompt Optimizers
  
  Qingyan Guo, Rui Wang, Junliang Guo, Bei Li, Kaitao Song, Xu Tan, Guoqing Liu, Jiang Bian, Yuqing Yang
  
  ICLR 2024 | September 2023
  
  Publication Publication
- Retrosynthetic Planning with Dual Value Networks
  
  Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu
  
  ICML 2023 | June 2023
  
  Publication
- Re-Evaluating Chemical Synthesis Planning Algorithms
  
  Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Guoqing Liu, Marwin Segler
  
  NeurIPS 2022 (AI for Science: Progress and Promises Workshop) | December 2022
  
  Publication PDF Project

- A Scientific Reasoning Model for Organic Synthesis Procedure Generation
  
  Guoqing Liu, Junren Li, Zihan Zhao, Eray Inanc, Krzysztof Maziarz, Jose Garrido Torres, Victor Garcia Satorras, Shoko Ueda, Christopher Bishop, Marwin Segler
  
  December 2025
  
  Preprint Project
- Accelerating protein engineering with fitness landscape modeling and reinforcement learning
  
  Haoran Sun, Liang He, Pan Deng, Guoqing Liu, Zhiyu Zhao, Yuliang Jiang, Chuan Cao, Fusong Ju, Lijun Wu, Haiguang Liu, Tao Qin, Tie-Yan Liu
  
  Nature Machine Intelligence | September 2025
  
  DOI Publication Github
- Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
  
  Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Austin Tripp, Junren Li, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
  
  August 2025
  
  Publication Access Project
- Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
  
  Yingce Xia, Peiran Jin, Shufang Xie, Liang He, Chuan Cao, Renqian Luo, Guoqing Liu, Yue Wang, Zequn Liu, Yuan-Jyue Chen, Yuan Chen, Zekun Guo, Yeqi Bai, Pan Deng, Yaosen Min, Zi‐Ang Lu, Hongxia Hao, Han Yang, Jielan Li, Chang Liu, Jia Zhang, Jian-Bo Zhu, Ke-Ming Wu, Wei Zhang, Kaiyuan Gao, Qizhi Pei, Qian Wang, Xixian Liu, Yanting Li, Houtian Zhu, Yeqing Lu, Mingqian Ma, Zun Wang, Tian Xie, Krzysztof Maziarz, Marwin H. S. Segler, Zhao Yang, Zi-wei Chen, Yu Shi, Shuxin Zheng, Lijun Wu, Chen Hu, Peggy Dai, Tiemin Liu, Hai-Long Liu, Tao Qin
  
  March 2025
  
  Preprint
- HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model
  
  Mingqian Ma, Guoqing Liu, Chuan Cao, Pan Deng, Tri Dao, Albert Gu, Peiran Jin, Zhao Yang, Yingce Xia, Renqian Luo, Pipi Hu, Zun Wang, Yuan-Jyue Chen, Haiguang Liu, Tao Qin
  
  February 2025
  
  Preprint
- Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases
  
  Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
  
  December 2024
  
  Publication Video Project
- Token-level Direct Preference Optimization
  
  Yongcheng Zeng, Guoqing Liu, Weiyu Ma, Ning Yang, Haifeng Zhang, Jun Wang
  
  ICML 2024 | April 2024
  
  DOI Publication Publication
- Re-evaluating Retrosynthesis Algorithms with Syntheseus
  
  Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
  
  Faraday Discussions | October 2023
  
  DOI Publication Publication
- Efficiently incorporating quintuple interactions into geometric deep learning force fields
  
  Zun Wang, Guoqing Liu, Yichi Zhou, Tong Wang, Bin Shao
  
  NeurIPS 2023 | October 2023
  
  Publication
- Connecting Large Language Models with Evolutionary Algorithms Yields Powerful Prompt Optimizers
  
  Qingyan Guo, Rui Wang, Junliang Guo, Bei Li, Kaitao Song, Xu Tan, Guoqing Liu, Jiang Bian, Yuqing Yang
  
  ICLR 2024 | September 2023
  
  Publication Publication
- Retrosynthetic Planning with Dual Value Networks
  
  Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu
  
  ICML 2023 | June 2023
  
  Publication
- Re-Evaluating Chemical Synthesis Planning Algorithms
  
  Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Guoqing Liu, Marwin Segler
  
  NeurIPS 2022 (AI for Science: Progress and Promises Workshop) | December 2022
  
  Publication PDF Project

- A Scientific Reasoning Model for Organic Synthesis Procedure Generation
  
  Guoqing Liu, Junren Li, Zihan Zhao, Eray Inanc, Krzysztof Maziarz, Jose Garrido Torres, Victor Garcia Satorras, Shoko Ueda, Christopher Bishop, Marwin Segler
  
  December 2025
  
  Preprint Project
- Chemist-aligned retrosynthesis by ensembling diverse inductive bias models
  
  Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Austin Tripp, Junren Li, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
  
  August 2025
  
  Publication Access Project
- Accelerating protein engineering with fitness landscape modeling and reinforcement learning
  
  Haoran Sun, Liang He, Pan Deng, Guoqing Liu, Zhiyu Zhao, Yuliang Jiang, Chuan Cao, Fusong Ju, Lijun Wu, Haiguang Liu, Tao Qin, Tie-Yan Liu
  
  Nature Machine Intelligence | September 2025
  
  DOI Publication Github
- Re-evaluating Retrosynthesis Algorithms with Syntheseus
  
  Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
  
  Faraday Discussions | October 2023
  
  DOI Publication Publication
- Nature Language Model: Deciphering the Language of Nature for Scientific Discovery
  
  Yingce Xia, Peiran Jin, Shufang Xie, Liang He, Chuan Cao, Renqian Luo, Guoqing Liu, Yue Wang, Zequn Liu, Yuan-Jyue Chen, Yuan Chen, Zekun Guo, Yeqi Bai, Pan Deng, Yaosen Min, Zi‐Ang Lu, Hongxia Hao, Han Yang, Jielan Li, Chang Liu, Jia Zhang, Jian-Bo Zhu, Ke-Ming Wu, Wei Zhang, Kaiyuan Gao, Qizhi Pei, Qian Wang, Xixian Liu, Yanting Li, Houtian Zhu, Yeqing Lu, Mingqian Ma, Zun Wang, Tian Xie, Krzysztof Maziarz, Marwin H. S. Segler, Zhao Yang, Zi-wei Chen, Yu Shi, Shuxin Zheng, Lijun Wu, Chen Hu, Peggy Dai, Tiemin Liu, Hai-Long Liu, Tao Qin
  
  March 2025
  
  Preprint
- HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model
  
  Mingqian Ma, Guoqing Liu, Chuan Cao, Pan Deng, Tri Dao, Albert Gu, Peiran Jin, Zhao Yang, Yingce Xia, Renqian Luo, Pipi Hu, Zun Wang, Yuan-Jyue Chen, Haiguang Liu, Tao Qin
  
  February 2025
  
  Preprint
- Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases
  
  Krzysztof Maziarz, Guoqing Liu, Hubert Misztela, Aleksei Kornev, Piotr Gaiński, Holger Hoefling, Mike Fortunato, Rishi Gupta, Marwin Segler
  
  December 2024
  
  Publication Video Project
- Token-level Direct Preference Optimization
  
  Yongcheng Zeng, Guoqing Liu, Weiyu Ma, Ning Yang, Haifeng Zhang, Jun Wang
  
  ICML 2024 | April 2024
  
  DOI Publication Publication
- Efficiently incorporating quintuple interactions into geometric deep learning force fields
  
  Zun Wang, Guoqing Liu, Yichi Zhou, Tong Wang, Bin Shao
  
  NeurIPS 2023 | October 2023
  
  Publication
- Connecting Large Language Models with Evolutionary Algorithms Yields Powerful Prompt Optimizers
  
  Qingyan Guo, Rui Wang, Junliang Guo, Bei Li, Kaitao Song, Xu Tan, Guoqing Liu, Jiang Bian, Yuqing Yang
  
  ICLR 2024 | September 2023
  
  Publication Publication
- Retrosynthetic Planning with Dual Value Networks
  
  Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu
  
  ICML 2023 | June 2023
  
  Publication
- Re-Evaluating Chemical Synthesis Planning Algorithms
  
  Austin Tripp, Krzysztof Maziarz, Sarah Lewis, Guoqing Liu, Marwin Segler
  
  NeurIPS 2022 (AI for Science: Progress and Promises Workshop) | December 2022
  
  Publication PDF Project

Guoqing Liu

Publications

A Scientific Reasoning Model for Organic Synthesis Procedure Generation

Accelerating protein engineering with fitness landscape modeling and reinforcement learning

Chemist-aligned retrosynthesis by ensembling diverse inductive bias models

Nature Language Model: Deciphering the Language of Nature for Scientific Discovery

HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model

Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases

Token-level Direct Preference Optimization

Re-evaluating Retrosynthesis Algorithms with Syntheseus

Efficiently incorporating quintuple interactions into geometric deep learning force fields

Connecting Large Language Models with Evolutionary Algorithms Yields Powerful Prompt Optimizers

Retrosynthetic Planning with Dual Value Networks

Re-Evaluating Chemical Synthesis Planning Algorithms

A Scientific Reasoning Model for Organic Synthesis Procedure Generation

Accelerating protein engineering with fitness landscape modeling and reinforcement learning

Chemist-aligned retrosynthesis by ensembling diverse inductive bias models

Nature Language Model: Deciphering the Language of Nature for Scientific Discovery

HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model

Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases

Token-level Direct Preference Optimization

Re-evaluating Retrosynthesis Algorithms with Syntheseus

Efficiently incorporating quintuple interactions into geometric deep learning force fields

Connecting Large Language Models with Evolutionary Algorithms Yields Powerful Prompt Optimizers

Retrosynthetic Planning with Dual Value Networks

Re-Evaluating Chemical Synthesis Planning Algorithms

A Scientific Reasoning Model for Organic Synthesis Procedure Generation

Chemist-aligned retrosynthesis by ensembling diverse inductive bias models

Accelerating protein engineering with fitness landscape modeling and reinforcement learning

Re-evaluating Retrosynthesis Algorithms with Syntheseus

Nature Language Model: Deciphering the Language of Nature for Scientific Discovery

HybriDNA: A Hybrid Transformer-Mamba2 Long-Range DNA Language Model

Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases

Token-level Direct Preference Optimization

Efficiently incorporating quintuple interactions into geometric deep learning force fields

Connecting Large Language Models with Evolutionary Algorithms Yields Powerful Prompt Optimizers

Retrosynthetic Planning with Dual Value Networks

Re-Evaluating Chemical Synthesis Planning Algorithms

Contact Guoqing Liu

Microsoft Research AI for Science