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Ogb-lsc: A large-scale challenge for machine learning on graphs
W Hu, M Fey, H Ren, M Nakata, Y Dong, J Leskovec
arXiv preprint arXiv:2103.09430, 2021
Reduced-density-matrix mechanics: with application to many-electron atoms and molecules
AJ Coleman, M Rosina, DA Mazziotti, RM Erdahl, BJ Braams, JK Percus, ...
John Wiley & Sons, Inc. 134, 1-9, 2007
Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm
M Nakata, H Nakatsuji, M Ehara, M Fukuda, K Nakata, K Fujisawa
The Journal of Chemical Physics 114 (19), 8282-8292, 2001
PubChemQC project: a large-scale first-principles electronic structure database for data-driven chemistry
M Nakata, T Shimazaki
Journal of chemical information and modeling 57 (6), 1300-1308, 2017
A high-performance software package for semidefinite programs: SDPA 7
M Yamashita, K Fujisawa, K Nakata, M Nakata, M Fukuda, K Kobayashi, ...
Tokyo, Japan, 2010
Latest developments in the SDPA family for solving large-scale SDPs
M Yamashita, K Fujisawa, M Fukuda, K Kobayashi, K Nakata, M Nakata
Handbook on semidefinite, conic and polynomial optimization, 687-713, 2012
A numerical evaluation of highly accurate multiple-precision arithmetic version of semidefinite programming solver: SDPA-GMP,-QD and-DD.
M Nakata
2010 IEEE International Symposium on Computer-Aided Control System Design, 29-34, 2010
Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver
M Nakata, BJ Braams, K Fujisawa, M Fukuda, JK Percus, M Yamashita, ...
The Journal of chemical physics 128 (16), 2008
Large-scale semidefinite programs in electronic structure calculation
M Fukuda, BJ Braams, M Nakata, ML Overton, JK Percus, M Yamashita, ...
Mathematical programming 109, 553-580, 2007
Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems
M Nakata, M Ehara, H Nakatsuji
The Journal of chemical physics 116 (13), 5432-5439, 2002
Strange behaviors of interior-point methods for solving semidefinite programming problems in polynomial optimization
H Waki, M Nakata, M Muramatsu
Computational Optimization and Applications 53, 823-844, 2012
PubChemQC PM6: Data sets of 221 million molecules with optimized molecular geometries and electronic properties
M Nakata, T Shimazaki, M Hashimoto, T Maeda
Journal of Chemical Information and Modeling 60 (12), 5891-5899, 2020
Direct determination of the density matrix using the density equation: Potential energy curves of HF, CH4, BH3, NH3, and H2O
M Ehara, M Nakata, H Kou, K Yasuda, H Nakatsuji
Chemical physics letters 305 (5-6), 483-488, 1999
The MPACK (MBLAS/MLAPACK); multiple-precision arithmetic version of BLAS and LAPACK
M Nakata
http://mplapack. sourceforge. net/, 2010
Direct determination of second-order density matrix using density equation: Open-shell system and excited state
M Nakata, M Ehara, K Yasuda, H Nakatsuji
The Journal of Chemical Physics 112 (20), 8772-8778, 2000
Molecule3d: A benchmark for predicting 3d geometries from molecular graphs
Z Xu, Y Luo, X Zhang, X Xu, Y Xie, M Liu, K Dickerson, C Deng, M Nakata, ...
arXiv preprint arXiv:2110.01717, 2021
The PubChemQC project: A large chemical database from the first principle calculations
N Maho
AIP conference proceedings 1702 (1), 2015
Algorithm 925: Parallel solver for semidefinite programming problem having sparse schur complement matrix
M Yamashita, K Fujisawa, M Fukuda, K Nakata, M Nakata
ACM Transactions on Mathematical Software (TOMS) 39 (1), 1-22, 2012
High-performance general solver for extremely large-scale semidefinite programming problems
K Fujisawa, H Sato, S Matsuoka, T Endo, M Yamashita, M Nakata
SC'12: Proceedings of the International Conference on High Performance …, 2012
Size extensivity of the variational reduced-density-matrix method
M Nakata, K Yasuda
Physical Review A—Atomic, Molecular, and Optical Physics 80 (4), 042109, 2009
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