Maho Nakata

Basics and Practice of Linear Algebra Calculation Library BLAS and LAPACK

Maho Nakata, 2019, The Art of High Performance Computing for Computational Science, Vol. 1.

PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry

Maho Nakata, Tomomi Shimazaki, Maho Nakata, 2017, J. Chem. Inf. Model..

OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs pdf

Jure Leskovec, Yuxiao Dong, Weihua Hu, 2021, NeurIPS Datasets and Benchmarks.

Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs pdf

Shuiwang Ji, Maho Nakata, Youzhi Luo, 2021, ArXiv.

MPLAPACK version 1.0.0 user manual pdf

Maho Nakata, Maho Nakata, 2021, ArXiv.

The second-order reduced density matrix method and the two-dimensional Hubbard model

James S. M. Anderson, Katsuki Fujisawa, Maho Nakata, 2012, 1207.4847.

Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem

Katsuki Fujisawa, Mituhiro Fukuda, Maho Nakata, 2010, 1010.4095.