Toshiyuki Maeda

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, dipole moments, and other relevant properties. The dataset encompasses a wide range of molecules, from essential compounds to biomolecules up to 1000 molecular weight, covering 94.0% of the original PubChem Compound catalog (as of August 29, 2016). The electronic properties were calculated using the B3LYP/6-31G* and PM6 methods. The dataset is available in three formats: (i) GAMESS quantum chemistry program files, (ii) selected JSON output files, and (iii) a PostgreSQL database, enabling researchers to query molecular properties. Five sub-datasets offer more specific data. The first two subsets include molecules with C, H, O, and N, under 300 and 500 molecular weight respectively. The third and fourth subsets contain C, H, N, O, P, S, F, and Cl, under 300 and 500 molecular weight respectively. The fifth subset includes C, H, N, O, P, S, F, Cl, Na, K, Mg, and Ca, under 500 molecular weight. Coefficients of determination ranged from 0.892 (CHON500) to 0.803 (whole) for the HOMO-LUMO energy gap. These findings represent extensive investigations and can be utilized for drug discovery, material science, and other applications. The datasets are available under the Creative Commons Attribution 4.0 International license at https://nakatamaho.riken.jp/pubchemqc.riken.jp/b3lyp_pm6_datasets.html.

Tatsuya Abe, Tomoharu Ugawa, Toshiyuki Maeda et al.

Software model checking suffers from the so-called state explosion problem, and relaxed memory consistency models even worsen this situation. What is worse, parameterizing model checking by memory consistency models, that is, to make the model checker as flexible as we can supply definitions of memory consistency models as an input, intensifies state explosion. This paper explores specific reasons for state explosion in model checking with multiple memory consistency models, provides some optimizations intended to mitigate the problem, and applies them to McSPIN, a model checker for memory consistency models that we are developing. The effects of the optimizations and the usefulness of McSPIN are demonstrated experimentally by verifying copying protocols of concurrent copying garbage collection algorithms. To the best of our knowledge, this is the first model checking of the concurrent copying protocols under relaxed memory consistency models.

Toshiyuki Maeda, Masanori Fujii, Isao Hayashi

We present a skill analysis with time series image data using data mining methods, focused on table tennis. We do not use body model, but use only hi-speed movies, from which time series data are obtained and analyzed using data mining methods such as C4.5 and so on. We identify internal models for technical skills as evaluation skillfulness for the forehand stroke of table tennis, and discuss mono and meta-functional skills for improving skills.