研究者詳細 - 安田　耕二

講演・口頭発表等 - 安田　耕二

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Learning Organo-Transition Metal Catalyzed Reactions by Graph Neural Networks 国際会議

Motoji Sakai, Su Dehong, Koji Yasuda

ICMaSS2023 2023年12月2日

グラフニューラルネットワークによる有機遷移金属反応の学習と深層強化学習の活用

蘇徳紅, 酒井基至, 安田耕二

日本コンピュータ化学会2023年秋季年会 2023年11月25日

Learning Organo-Transition Metal Catalyzed Reactions by Graph Neural Networks 国際会議

Motoji Sakai, Su Dehong, Koji Yasuda

TACC2023, Sapporo 2023年9月4日

グラフニューラルネットワークを活用した有機遷移金属触媒反応の学習

酒井基至, 金重光典, 安田耕二

日本コンピュータ化学会2022秋季年会 2022年11月26日

Learning Organo-Transition Metal Catalysis Using Graph Neural Networks 国際会議

Motoji Sakai, Mitsunori Kaneshige, Koji Yasuda

ICMaSS 2021 2021年11月5日 Organizing committee of ICMaSS2021

グラフニューラルネットワークを活用した有機遷移金属触媒反応の学習

酒井基至，金重光典，安田耕二

第15回分子科学討論会 2021年9月21日分子科学会

特徴ベクトルから分子構造を生成するアルゴリズム

陸明浩, 安田耕二

日本コンピュータ化学会2018秋季年会

Green関数を用いた表面励起状態の計算法

Sulzer David, 井内哲, 安田耕二

分子科学討論会2016

Theoretical Analysis of the Electron Injection Rate in the Dye-Sensitized Solar Cells 国際会議

David Sulzer, Satoru Iuchi, Koji Yasuda

International Symposium on EcoTopia Science 2015 (2015).

Theoretical Analysis of the Electron Injection Rate in the Dye-Sensitized Solar Cells 国際会議

David Sulzer, Satoru Iuchi, Koji Yasuda

The 6th JCS (Japan-Czech-Slovakia) Symposium on Theoretical Chemistry

Toward Improvement of DSSC through Calculation of Lifetime 国際会議

David Sulzer, Satoru Iuchi, Koji Yasuda

The satellite symposium of International Congress of Quantum Chemistry 2015: Novel computational methods for quantitative electronic structure calculations

Theoretical study of the structure and property of Pt nanoparticles in solution 国際会議

Koji Yasuda

International Symposium on EcoTopia Science 2013

Quantum Chemistry on GPUs

Koji Yasuda, Ryota Koga

Acceleration of Quantum Chemistry and Chemical Similarity calculations on GPGPU architecture towards faster virtual screening 国際会議

R. Koga, Y. Furukawa, K. Yasuda

245th ACS National Meeting

メニーコアプロセッサと量子化学

安田耕二

第3回CMSI研究会

Acceleration of Quantum Chemistry and Chemical Similarity calculations on GPGPU architecture towards faster virtual screening

Y. Furukawa, R. Koga, K. Yasuda, N. Nariai

Joint Conference on Informatics in Biology, Medicine and Pharmacology

開催年月日： 2012年10月

記述言語：英語会議種別：ポスター発表

国名：日本国

The possibility of the molecular modeling and the virtual screening increases as the increase of the computational resources. Today biologically important macromolecules, such as proteins, are within the scope of electronic-structure calculation by using fragment molecular orbital (FMO) method. Also there are several well established methods to measure chemical similarity computationally. LINGO is such a method by comparing SMILES representations of two molecules. Looking at the development of recent computer, many-core processors such as graphics processing units (GPUs) would be key technology for future high-performance computation. General-purpose GPU (GPGPU) is successfully applied for many kinds of problems in high performance computation.
Since 2007 we developed the method to accelerate the molecular orbital calculation by using NVIDIA GPUs. This study produced the XA-CUDA-QM add-in library to accelerate standard QM software (GAMESS-US etc). Recently we extended its functionality such as using d-orbital basis set, FMO trimer calculation (FMO3), and energy gradient calculation, which will be presented. We also examine a performance on the newest NVIDIA's GPU, GTX680, called Kepler, and found it excellent to accelerate FMO.
Second, we develop a LINGO similarity calculation method to utilize both CPUs and GPUs at the same time. Our method is based on SIML reported to accelerate LINGO by using GPGPU.

メニーコアプロセッサによる量子化学とその応用

安田耕二，古川祐貴，古賀良太

分子科学討論会2012

Acceleration of computational quantum chemistry by AVX + CUDA on heterogeneous computer architectures 国際会議

Yuki Furukawa, Ryota, Koji Yasuda

242th ACS National Meeting & Exposition

Accerelation of Quantum Chemistry and Chemical Similarity calculations on GPGPU architecture toward faster virtual screening 国際会議

Y. Furukawa, R. Koga, N. Nariai, K. Yasuda

[2] International Conference on Rare Diseases & Orphan Drugs 2012

Rational Material Design by Quantum Chemistry 国際会議

Koji Yasuda, Yuji Kawamatsu

International Symposium on EcoTopia Science

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講演・口頭発表等 - 安田 耕二

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講演・口頭発表等 - 安田　耕二