FMOプログラムABINIT-MPの開発状況と機械学習との連携

祐志 望月; 薫 福澤; 成典 田中; 耕太 坂倉; 宜伸 秋永; 幸一郎 加藤; 啓正 渡邊; 佳生 沖山; 達也 中野; 勇人 古明地; 明 奥沢

doi:10.2477/jccj.2017-0051

FMOプログラムABINIT-MPの開発状況と機械学習との連携

Translated title of the contribution: Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning

望月祐志, 福澤薫, 田中成典, 坂倉耕太, 秋永宜伸, 加藤幸一郎, 渡邊啓正, 沖山佳生, 中野達也, 古明地勇人, 奥沢明

Research output: Contribution to journal › Article › peer-review

Abstract

<p>We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.</p>

Translated title of the contribution	Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning
Original language	Japanese
Pages (from-to)	119-122
Number of pages	4
Journal	Journal of Computer Chemistry, Japan
Volume	16
Issue number	5
DOIs	https://doi.org/10.2477/jccj.2017-0051
Publication status	Published - 2017

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title = "FMOプログラムABINIT-MPの開発状況と機械学習との連携",

abstract = "We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.",

author = "祐志望月 and 薫福澤 and 成典田中 and 耕太坂倉 and 宜伸秋永 and 幸一郎加藤 and 啓正渡邊 and 佳生沖山 and 達也中野 and 勇人古明地 and 明奥沢",

year = "2017",

doi = "10.2477/jccj.2017-0051",

language = "日本語",

volume = "16",

pages = "119--122",

journal = "Journal of Computer Chemistry, Japan",

issn = "1347-1767",

publisher = "日本コンピュータ化学会",

number = "5",

}

TY - JOUR

T1 - FMOプログラムABINIT-MPの開発状況と機械学習との連携

AU - 望月, 祐志

AU - 福澤, 薫

AU - 田中, 成典

AU - 坂倉, 耕太

AU - 秋永, 宜伸

AU - 加藤, 幸一郎

AU - 渡邊, 啓正

AU - 沖山, 佳生

AU - 中野, 達也

AU - 古明地, 勇人

AU - 奥沢, 明

PY - 2017

Y1 - 2017

N2 - We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.

AB - We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.

U2 - 10.2477/jccj.2017-0051

DO - 10.2477/jccj.2017-0051

M3 - 学術誌

VL - 16

SP - 119

EP - 122

JO - Journal of Computer Chemistry, Japan

JF - Journal of Computer Chemistry, Japan

SN - 1347-1767

IS - 5

ER -

FMOプログラムABINIT-MPの開発状況と機械学習との連携

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