基本信息
马英晋 男 硕导 中国科学院计算机网络信息中心
电子邮件： yingjin.ma@sccas.cn
通信地址： 中科院信息化大厦
邮政编码：
电子邮件： yingjin.ma@sccas.cn
通信地址： 中科院信息化大厦
邮政编码：
招生信息
招生专业
081202-计算机软件与理论
085400-电子信息
085400-电子信息
招生方向
高性能计算（量子）化学
机器学习辅助的高性能计算技术
复杂电子结构问题计算求解
机器学习辅助的高性能计算技术
复杂电子结构问题计算求解
工作经历
出版信息
发表论文
[1] 李宁, 徐丽娜, 方国勇, 马英晋. 结合容错编码的量子化学分布式计算. 化学学报[J]. 2024, 第 4 作者 通讯作者 82: 138-145,
[2] Jiayi Guo, Danni Hu, Chenqi Bai, Lina Xu, Hongping Xiao, Qian Shi, Xinhua Li, Xian Chen, Yingjin Ma, Guoyong Fang. Structural and electrochemical properties of Tan+1Cn MXene anode materials for metal-ion batteries. INORGANIC CHEMISTRY FRONTIERS[J]. 2024, 第 9 作者 通讯作者 11: 2945-2956,
[3] 彭方文, 罗贞, 马英晋, 马海波. Theoretical study of aromaticity reversal in dimethyldihydropyrene derivatives. 结构化学[J]. 2024, 第 3 作者 通讯作者
[4] Ma, Yingjin, Li, ZhiYing, Chen, Xin, Ding, Bowen, Li, Ning, Lu, Teng, Zhang, Baohua, Suo, BingBing, Jin, Zhong. Machine-learning assisted scheduling optimization and its application in quantum chemical calculations. JOURNAL OF COMPUTATIONAL CHEMISTRY[J]. 2023, 第 1 作者 通讯作者 44(12): 1174-1188, https://www.doi.org/10.1002/jcc.27075.
[5] 梁文昊, 靳润锋, 马英晋, 金钟. Efficient Computing for Reduced Density Matrix on GPUs. 2023 IEEE International Conference on High Performance Computing & Communications. 2023, 第 3 作者 通讯作者
[6] 李治莹, 马硕, 周超, 马英晋, 刘倩, 金钟. 基于\“AI+HPC\”的第一原理计算时间预测及其在社区平台中的应用. 计算机科学. 2022, 第 4 作者49(10): 36-43, https://d.wanfangdata.com.cn/periodical/jsjkx202210005.
[7] Ma, Shuo, Ma, Yingjin, Zhang, Baohua, Tian, Yingqi, Jin, Zhong. Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics. ACS OMEGA[J]. 2021, 第 2 作者 通讯作者 6(3): 2001-2024, https://doaj.org/article/6958ca992b9644debab2fab449b14111.
[8] 马英晋, 张坦, 何连花, 金钟. 第一性原理软件北京原子技术模拟工具包的重构进展. 物理学报[J]. 2020, 第 1 作者69(4): 94-101, https://wulixb.iphy.ac.cn/cn/article/doi/10.7498/aps.69.20191658.
[9] Qu, Zexing, Ma, Yingjin. Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2020, 第 2 作者 通讯作者 16(8): 4912-4922, http://dx.doi.org/10.1021/acs.jctc.0c00208.
[10] Song, Yinxuan, Cheng, Yifan, Ma, Yingjin, Ma, Haibo. Multi-reference Epstein-Nesbet perturbation theory with density matrix renormalization group reference wavefunction. ELECTRONIC STRUCTURE[J]. 2020, 第 3 作者 通讯作者 2(1):
[11] Zhang, Baohua, Ma, Yingjin, Jin, Xinsheng, Wang, Ying, Suo, Bingbing, He, Xiao, Jin, Zhong. GridMol2.0: Implementation and application of linear-scale quantum mechanics methods and molecular visualization. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY[J]. 2020, 第 2 作者120(23): http://dx.doi.org/10.1002/qua.26402.
[12] Wang, Ting, Ma, Yingjin, Zhao, Lian, Jiang, Jinrong. Portably parallel construction of aconfiguration-interactionwave function from a matrix-product state using theCharm plus plus framework. JOURNAL OF COMPUTATIONAL CHEMISTRY[J]. 2020, 第 2 作者 通讯作者 41(32): 2707-2721, https://www.webofscience.com/wos/woscc/full-record/WOS:000573088500001.
[13] Qu, Zexing, Ma, Yingjin, Gao, Jiali. Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations (vol 16, pg 4912, 2020). JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2020, 第 2 作者 通讯作者 16(9): 5983-5983, http://dx.doi.org/10.1021/acs.jctc.0c00841.
[14] Ma, Yingjin. Elucidating the multi-configurational character of the firefly dioxetanone anion and its prototypes in the biradical region using full valence active spaces. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2020, 第 1 作者 通讯作者 22(9): 4957-4966, https://www.webofscience.com/wos/woscc/full-record/WOS:000519248900008.
[15] Galvan, Ignacio Fdez, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickael G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Manuel Frutos, Luis, Gagliardi, Laura, Gendron, Frederic, Giussani, Angelo, Gonzalez, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovacevic, Goran, Kallman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, Joao Pedro, Malmqvist, Per Ake, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Quan Manh Phung, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sorensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesolowski, Tomasz A, Widmark, PerOlof, Wouters, Sebastian, Zech, Alexander, Zobel, J Patrick, Lindh, Roland. OpenMolcas: From Source Code to Insight. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2019, 第 33 作者15(11): 5925-5964, http://dx.doi.org/10.1021/acs.jctc.9b00532.
[16] Freitag, Leon, Ma, Yingjin, Baiardi, Alberto, Knecht, Stefan, Reiher, Markus. Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2019, 第 2 作者15(12): 6724-6737, https://www.webofscience.com/wos/woscc/full-record/WOS:000502688500017.
[17] Luo, Zhen, Ma, Yingjin, Wang, Xicun, Ma, Haibo. Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2018, 第 2 作者14(9): 4747-4755, http://www.corc.org.cn/handle/1471x/2374276.
[18] 田英齐, 马英晋, 索兵兵, 金钟. 异构计算量子化学软件的研发恰逢其时. 中国科学基金[J]. 2018, 第 2 作者32(1): 109-117, http://lib.cqvip.com/Qikan/Article/Detail?id=674403043.
[19] Tian Yingqi, Suo Bingbing, Ma Yingjin, Jin Zhong, Assoc Comp Machinery. Optimizing Two-Electron Repulsion Integral Calculation on Knights Landing Architecture. HPC ASIA'18: PROCEEDINGS OF WORKSHOPS OF HPC ASIA. 2018, 第 3 作者48-51, http://dx.doi.org/10.1145/3176364.3176371.
[20] Luo, Zhen, Ma, Yingjin, Liu, Chungen, Ma, Haibo. Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic Algorithm. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2017, 第 2 作者 通讯作者 13(10): 4699-4710, http://www.corc.org.cn/handle/1471x/2374212.
[21] Ma, Yingjin, Knecht, Stefan, Reiher, Markus. Multiconfigurational Effects in Theoretical Resonance Raman Spectra. CHEMPHYSCHEM[J]. 2017, 第 1 作者18(4): 384-393, https://www.webofscience.com/wos/woscc/full-record/WOS:000394650000007.
[22] Ma, Yingjin, Knecht, Stefan, Keller, Sebastian, Reiher, Markus. Second-Order Self-Consistent-Field Density-Matrix Renormalization Group. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2017, 第 1 作者 通讯作者 13(6): 2533-2549, https://www.webofscience.com/wos/woscc/full-record/WOS:000403530100016.
[23] Ma, Yingjin, Wen, Jing, Ma, Haibo. Density-matrix renormalization group algorithm with multi-level active space. JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 第 1 作者 通讯作者 143(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000358429800005.
[24] Dresselhaus, Thomas, Neugebauer, Johannes, Knecht, Stefan, Keller, Sebastian, Ma, Yingjin, Reiher, Markus. Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment. JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 第 5 作者142(4): https://www.webofscience.com/wos/woscc/full-record/WOS:000349018100014.
[25] Ma, Yingjin, Ma, Haibo. Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations. JOURNAL OF CHEMICAL PHYSICS[J]. 2013, 第 1 作者138(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000320675800010.
[26] Ma, Yingjin, Ma, Haibo. Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2013, 第 1 作者117(17): 3655-3665, https://www.webofscience.com/wos/woscc/full-record/WOS:000318536800011.
[27] Ma, Haibo, Ma, Yingjin. Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: Revisited by quantum mechanics/molecular mechanics (QM/MM) simulations. JOURNALOFCHEMICALPHYSICS[J]. 2013, 第 2 作者138(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000320675800032.
[28] Ma, Yingjin, Liu, Yang, Ma, Haibo. A new fragment-based approach for calculating electronic excitation energies of large systems. JOURNAL OF CHEMICAL PHYSICS[J]. 2012, 第 1 作者 通讯作者 136(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000299126400015.
[29] Ma, Haibo, Ma, Yingjin. Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation. JOURNAL OF CHEMICAL PHYSICS[J]. 2012, 第 2 作者137(21): https://www.webofscience.com/wos/woscc/full-record/WOS:000312252900038.
[2] Jiayi Guo, Danni Hu, Chenqi Bai, Lina Xu, Hongping Xiao, Qian Shi, Xinhua Li, Xian Chen, Yingjin Ma, Guoyong Fang. Structural and electrochemical properties of Tan+1Cn MXene anode materials for metal-ion batteries. INORGANIC CHEMISTRY FRONTIERS[J]. 2024, 第 9 作者 通讯作者 11: 2945-2956,
[3] 彭方文, 罗贞, 马英晋, 马海波. Theoretical study of aromaticity reversal in dimethyldihydropyrene derivatives. 结构化学[J]. 2024, 第 3 作者 通讯作者
[4] Ma, Yingjin, Li, ZhiYing, Chen, Xin, Ding, Bowen, Li, Ning, Lu, Teng, Zhang, Baohua, Suo, BingBing, Jin, Zhong. Machine-learning assisted scheduling optimization and its application in quantum chemical calculations. JOURNAL OF COMPUTATIONAL CHEMISTRY[J]. 2023, 第 1 作者 通讯作者 44(12): 1174-1188, https://www.doi.org/10.1002/jcc.27075.
[5] 梁文昊, 靳润锋, 马英晋, 金钟. Efficient Computing for Reduced Density Matrix on GPUs. 2023 IEEE International Conference on High Performance Computing & Communications. 2023, 第 3 作者 通讯作者
[6] 李治莹, 马硕, 周超, 马英晋, 刘倩, 金钟. 基于\“AI+HPC\”的第一原理计算时间预测及其在社区平台中的应用. 计算机科学. 2022, 第 4 作者49(10): 36-43, https://d.wanfangdata.com.cn/periodical/jsjkx202210005.
[7] Ma, Shuo, Ma, Yingjin, Zhang, Baohua, Tian, Yingqi, Jin, Zhong. Forecasting System of Computational Time of DFT/TDDFT Calculations under the Multiverse Ansatz via Machine Learning and Cheminformatics. ACS OMEGA[J]. 2021, 第 2 作者 通讯作者 6(3): 2001-2024, https://doaj.org/article/6958ca992b9644debab2fab449b14111.
[8] 马英晋, 张坦, 何连花, 金钟. 第一性原理软件北京原子技术模拟工具包的重构进展. 物理学报[J]. 2020, 第 1 作者69(4): 94-101, https://wulixb.iphy.ac.cn/cn/article/doi/10.7498/aps.69.20191658.
[9] Qu, Zexing, Ma, Yingjin. Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2020, 第 2 作者 通讯作者 16(8): 4912-4922, http://dx.doi.org/10.1021/acs.jctc.0c00208.
[10] Song, Yinxuan, Cheng, Yifan, Ma, Yingjin, Ma, Haibo. Multi-reference Epstein-Nesbet perturbation theory with density matrix renormalization group reference wavefunction. ELECTRONIC STRUCTURE[J]. 2020, 第 3 作者 通讯作者 2(1):
[11] Zhang, Baohua, Ma, Yingjin, Jin, Xinsheng, Wang, Ying, Suo, Bingbing, He, Xiao, Jin, Zhong. GridMol2.0: Implementation and application of linear-scale quantum mechanics methods and molecular visualization. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY[J]. 2020, 第 2 作者120(23): http://dx.doi.org/10.1002/qua.26402.
[12] Wang, Ting, Ma, Yingjin, Zhao, Lian, Jiang, Jinrong. Portably parallel construction of aconfiguration-interactionwave function from a matrix-product state using theCharm plus plus framework. JOURNAL OF COMPUTATIONAL CHEMISTRY[J]. 2020, 第 2 作者 通讯作者 41(32): 2707-2721, https://www.webofscience.com/wos/woscc/full-record/WOS:000573088500001.
[13] Qu, Zexing, Ma, Yingjin, Gao, Jiali. Variational Multistate Density Functional Theory for a Balanced Treatment of Static and Dynamic Correlations (vol 16, pg 4912, 2020). JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2020, 第 2 作者 通讯作者 16(9): 5983-5983, http://dx.doi.org/10.1021/acs.jctc.0c00841.
[14] Ma, Yingjin. Elucidating the multi-configurational character of the firefly dioxetanone anion and its prototypes in the biradical region using full valence active spaces. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2020, 第 1 作者 通讯作者 22(9): 4957-4966, https://www.webofscience.com/wos/woscc/full-record/WOS:000519248900008.
[15] Galvan, Ignacio Fdez, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickael G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Manuel Frutos, Luis, Gagliardi, Laura, Gendron, Frederic, Giussani, Angelo, Gonzalez, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovacevic, Goran, Kallman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, Joao Pedro, Malmqvist, Per Ake, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Quan Manh Phung, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sorensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesolowski, Tomasz A, Widmark, PerOlof, Wouters, Sebastian, Zech, Alexander, Zobel, J Patrick, Lindh, Roland. OpenMolcas: From Source Code to Insight. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2019, 第 33 作者15(11): 5925-5964, http://dx.doi.org/10.1021/acs.jctc.9b00532.
[16] Freitag, Leon, Ma, Yingjin, Baiardi, Alberto, Knecht, Stefan, Reiher, Markus. Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2019, 第 2 作者15(12): 6724-6737, https://www.webofscience.com/wos/woscc/full-record/WOS:000502688500017.
[17] Luo, Zhen, Ma, Yingjin, Wang, Xicun, Ma, Haibo. Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2018, 第 2 作者14(9): 4747-4755, http://www.corc.org.cn/handle/1471x/2374276.
[18] 田英齐, 马英晋, 索兵兵, 金钟. 异构计算量子化学软件的研发恰逢其时. 中国科学基金[J]. 2018, 第 2 作者32(1): 109-117, http://lib.cqvip.com/Qikan/Article/Detail?id=674403043.
[19] Tian Yingqi, Suo Bingbing, Ma Yingjin, Jin Zhong, Assoc Comp Machinery. Optimizing Two-Electron Repulsion Integral Calculation on Knights Landing Architecture. HPC ASIA'18: PROCEEDINGS OF WORKSHOPS OF HPC ASIA. 2018, 第 3 作者48-51, http://dx.doi.org/10.1145/3176364.3176371.
[20] Luo, Zhen, Ma, Yingjin, Liu, Chungen, Ma, Haibo. Efficient Reconstruction of CAS-CI-Type Wave Functions for a DMRG State Using Quantum Information Theory and a Genetic Algorithm. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2017, 第 2 作者 通讯作者 13(10): 4699-4710, http://www.corc.org.cn/handle/1471x/2374212.
[21] Ma, Yingjin, Knecht, Stefan, Reiher, Markus. Multiconfigurational Effects in Theoretical Resonance Raman Spectra. CHEMPHYSCHEM[J]. 2017, 第 1 作者18(4): 384-393, https://www.webofscience.com/wos/woscc/full-record/WOS:000394650000007.
[22] Ma, Yingjin, Knecht, Stefan, Keller, Sebastian, Reiher, Markus. Second-Order Self-Consistent-Field Density-Matrix Renormalization Group. JOURNAL OF CHEMICAL THEORY AND COMPUTATION[J]. 2017, 第 1 作者 通讯作者 13(6): 2533-2549, https://www.webofscience.com/wos/woscc/full-record/WOS:000403530100016.
[23] Ma, Yingjin, Wen, Jing, Ma, Haibo. Density-matrix renormalization group algorithm with multi-level active space. JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 第 1 作者 通讯作者 143(3): https://www.webofscience.com/wos/woscc/full-record/WOS:000358429800005.
[24] Dresselhaus, Thomas, Neugebauer, Johannes, Knecht, Stefan, Keller, Sebastian, Ma, Yingjin, Reiher, Markus. Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment. JOURNAL OF CHEMICAL PHYSICS[J]. 2015, 第 5 作者142(4): https://www.webofscience.com/wos/woscc/full-record/WOS:000349018100014.
[25] Ma, Yingjin, Ma, Haibo. Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations. JOURNAL OF CHEMICAL PHYSICS[J]. 2013, 第 1 作者138(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000320675800010.
[26] Ma, Yingjin, Ma, Haibo. Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2013, 第 1 作者117(17): 3655-3665, https://www.webofscience.com/wos/woscc/full-record/WOS:000318536800011.
[27] Ma, Haibo, Ma, Yingjin. Solvent effect on electronic absorption, fluorescence, and phosphorescence of acetone in water: Revisited by quantum mechanics/molecular mechanics (QM/MM) simulations. JOURNALOFCHEMICALPHYSICS[J]. 2013, 第 2 作者138(22): https://www.webofscience.com/wos/woscc/full-record/WOS:000320675800032.
[28] Ma, Yingjin, Liu, Yang, Ma, Haibo. A new fragment-based approach for calculating electronic excitation energies of large systems. JOURNAL OF CHEMICAL PHYSICS[J]. 2012, 第 1 作者 通讯作者 136(2): https://www.webofscience.com/wos/woscc/full-record/WOS:000299126400015.
[29] Ma, Haibo, Ma, Yingjin. Solvatochromic shifts of polar and non-polar molecules in ambient and supercritical water: A sequential quantum mechanics/molecular mechanics study including solute-solvent electron exchange-correlation. JOURNAL OF CHEMICAL PHYSICS[J]. 2012, 第 2 作者137(21): https://www.webofscience.com/wos/woscc/full-record/WOS:000312252900038.
科研活动
科研项目
（ 1 ） 针对密度矩阵重正化群及其衍生方法的高性能计算程序开发研究, 负责人, 国家任务, 2022-01--2025-12
（ 2 ） 态平均密度矩阵重整化群的激发态能量梯度计算研究, 负责人, 国家任务, 2018-01--2020-12
（ 3 ） 面向智能分子动力学应用的数据共享平台与示范性公共开放数据集, 参与, 中国科学院计划, 2022-01--2023-12
（ 4 ） 第一性原理计算模拟软件, 负责人, 中国科学院计划, 2017-05--2020-12
（ 5 ） 高性能应用服务化计量计费模型与交易系统, 负责人, 国家任务, 2018-05--2021-06
（ 6 ） 中国科学院青年创新促进会专项, 负责人, 中国科学院计划, 2022-01--2025-12
（ 7 ） 复杂体系光化学反应网络的自动化构建, 参与, 国家任务, 2024-01--2028-12
（ 2 ） 态平均密度矩阵重整化群的激发态能量梯度计算研究, 负责人, 国家任务, 2018-01--2020-12
（ 3 ） 面向智能分子动力学应用的数据共享平台与示范性公共开放数据集, 参与, 中国科学院计划, 2022-01--2023-12
（ 4 ） 第一性原理计算模拟软件, 负责人, 中国科学院计划, 2017-05--2020-12
（ 5 ） 高性能应用服务化计量计费模型与交易系统, 负责人, 国家任务, 2018-05--2021-06
（ 6 ） 中国科学院青年创新促进会专项, 负责人, 中国科学院计划, 2022-01--2025-12
（ 7 ） 复杂体系光化学反应网络的自动化构建, 参与, 国家任务, 2024-01--2028-12
参与会议
（1）QC calculations with ML-assisted scheduling optimization & DMRG/DMRG-SCF and its usage with parallel acceleration 第10届 亚洲-太平洋理论与计算化学会议 2023-02-21
（2）ML-assisted scheduling optimization and parallel DMRG-ecMRCI 2022年，国际高性能与计算化学会议 2022-07-13
（3）基于“AI+HPC”的机时预测及低标度量子化学计算 第16届全国计算(机)化学学术会议 2021-10-19
（4）Progress of low-scaling excited-state calculations by the virtue of AI@HPC 2020-12-04
（2）ML-assisted scheduling optimization and parallel DMRG-ecMRCI 2022年，国际高性能与计算化学会议 2022-07-13
（3）基于“AI+HPC”的机时预测及低标度量子化学计算 第16届全国计算(机)化学学术会议 2021-10-19
（4）Progress of low-scaling excited-state calculations by the virtue of AI@HPC 2020-12-04