121 citations · 230 across the 13 of their papers we have counts for
14 papers
Spurious zero-dispersion continua in full -positivity: A linear hierarchy-depth lower bound from an exactly solvable counting operator
Maho Nakata
Variational two-particle reduced-density-matrix methods impose hierarchies of semidefinite constraints. We ask whether a fixed level of such a hierarchy can recover even an element…
Evaluation of POSIT Arithmetic with Accelerators
Naohito Nakasato, Yuki Murakami, Fumiya Kono +1
We present an evaluation of 32-bit POSIT arithmetic through its implementation as accelerators on FPGAs and GPUs. POSIT, a floating-point number format, adaptively changes the size…
Accelerating 128-bit Floating-Point Matrix Multiplication on FPGAs
Fumiya Kono, Naohito Nakasato, Maho Nakata
General Matrix Multiplication (GEMM) is a fundamental operation widely used in scientific computations. Its performance and accuracy significantly impact the performance and accura…
PubChemQC B3LYP/6-31G*//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G* calculations
Maho Nakata, Toshiyuki Maeda
This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, d…
3D Molecular Geometry Analysis with 2D Graphs
Zhao Xu, Yaochen Xie, Youzhi Luo +7
Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationall…
Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs
Zhao Xu, Youzhi Luo, Xuan Zhang +7
Graph neural networks are emerging as promising methods for modeling molecular graphs, in which nodes and edges correspond to atoms and chemical bonds, respectively. Recent studies…
MPLAPACK version 2.0.1 user manual
Maho Nakata
The MPLAPACK (formerly MPACK) is a multiple-precision version of LAPACK (https://www.netlib.org/lapack/). MPLAPACK version 2.0.1 is based on LAPACK version 3.9.1 and translated fro…
OGB-LSC: A Large-Scale Challenge for Machine Learning on Graphs
Weihua Hu, Matthias Fey, Hongyu Ren +3
Enabling effective and efficient machine learning (ML) over large-scale graph data (e.g., graphs with billions of edges) can have a great impact on both industrial and scientific a…
White Paper from Workshop on Large-scale Parallel Numerical Computing Technology (LSPANC 2020): HPC and Computer Arithmetic toward Minimal-Precision Computing
Roman Iakymchuk, Daichi Mukunoki, Artur Podobas +15
In numerical computations, precision of floating-point computations is a key factor to determine the performance (speed and energy-efficiency) as well as the reliability (accuracy…
PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic properties
Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto +1
We report on the largest dataset of optimized molecular geometries and electronic properties calculated by the PM6 method for 92.9% of the 91.2 million molecules cataloged in PubCh…
The PubChemQC Project: a large chemical database from the first principle calculations
Maho Nakata
In this research, we have been constructing a large database of molecules by {\it ab initio} calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized ge…
The second-order reduced density matrix method and the two-dimensional Hubbard model
James S. M. Anderson, Maho Nakata, Ryo Igarashi +2
The second-order reduced density matrix method (the RDM method) has performed well in determining energies and properties of atomic and molecular systems, achieving coupled-cluster…
On the size-consistency of the reduced-density-matrix method and the unitary invariant diagonal -representability conditions
Maho Nakata
Variational calculation of the ground state energy and its properties using the second-order reduced density matrix (2-RDM) is a promising approach for quantum chemistry. A major o…
Variational approach for the electronic structure calculation on the second-order reduced density matrices and the -representability problem
Maho Nakata, Mituhiro Fukuda, Katsuki Fujisawa
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schrödinger equation for…