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
Guoqing Liu
Senior Researcher
Publications
Publications by Year
-
Token-level Direct Preference Optimization
Yongcheng Zeng, Guoqing Liu, Weiyu Ma, Ning Yang, Haifeng Zhang, Jun Wang
ICML 2024 | April 2024
-
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
Efficiently incorporating quintuple interactions into geometric deep learning force fields
Zun Wang, Guoqing Liu, Yichi Zhou, Tong Wang, Bin Shao
NeurIPS 2023 | October 2023
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
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
-
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
Publications by Research Area
-
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
Token-level Direct Preference Optimization
Yongcheng Zeng, Guoqing Liu, Weiyu Ma, Ning Yang, Haifeng Zhang, Jun Wang
ICML 2024 | April 2024
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
Efficiently incorporating quintuple interactions into geometric deep learning force fields
Zun Wang, Guoqing Liu, Yichi Zhou, Tong Wang, Bin Shao
NeurIPS 2023 | October 2023
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
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
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
Publications by Type
-
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
-
Token-level Direct Preference Optimization
Yongcheng Zeng, Guoqing Liu, Weiyu Ma, Ning Yang, Haifeng Zhang, Jun Wang
ICML 2024 | April 2024
Efficiently incorporating quintuple interactions into geometric deep learning force fields
Zun Wang, Guoqing Liu, Yichi Zhou, Tong Wang, Bin Shao
NeurIPS 2023 | October 2023
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
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
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
-
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