| 发明名称 |
INFORMATION PROCESSING APPARATUS AND SIMULATION METHOD |
| 摘要 |
An information processing apparatus includes: an outlying structure detecting unit that uses a certain outlier detection method to detect, from a distribution of molecular structures in a structural space, molecular structures deviating from others; an outlying degree specifying unit that specifies outlying degrees for the respective detected molecular structures; and an MD simulation executing unit that executes molecular simulations with initial structures set to the molecular structures to which weights are assigned in such a manner that a larger weight is assigned to a molecular structure for which the higher outlying degree has been specified. |
| 申请公布号 |
US2016246918(A1) |
申请公布日期 |
2016.08.25 |
| 申请号 |
US201615012146 |
申请日期 |
2016.02.01 |
| 申请人 |
FUJITSU LIMITED ;University of Tsukuba |
发明人 |
NAKAMURA Tomotake;SHIGETA Yasuteru;Harada Ryuhei |
| 分类号 |
G06F19/12;G06F17/50 |
主分类号 |
G06F19/12 |
| 代理机构 |
|
代理人 |
|
| 主权项 |
1. An information processing apparatus comprising:
a processor, wherein the processor executes: detecting, by a certain outlier detection method, any molecular structures deviating from others in a distribution of molecular structures in a structural space; specifying outlying degrees for the respective molecular structures detected at the detecting; and executing molecular simulations with initial structures set to the molecular structures to which weights are assigned in such a manner that a larger weight is assigned to a molecular structure for which the higher outlying degree has been specified at the specifying. |
| 地址 |
Kawasaki-shi JP |
