Faculty Profiles - YASUDA, Koji

Presentations -

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Quantifying the Ease of Reproducing Training Data in Unconditional Diffusion Models International conference

Masaya Hasegawa, Koji Yasuda

1st Workshop on Preparing Good Data for Generative AI: Challenges and Approaches (Good-Data) 2025.3.3 the Association for the Advancement of Artificial Intelligence (AAAI)

Crystal Structure Generation Using a Diffusion Model Conditioned on X-Ray Diffusion International conference

Kenta Tsukaue, Koji Yasuda

4th Annual AAAI Workshop on AI to Accelerate Science and Engineering (AI2ASE) 2025.3.3 the Association for the Advancement of Artificial Intelligence (AAAI)

Learning Organo-Transition Metal Catalyzed Reactions by Graph Neural Networks International conference

Motoji Sakai, Su Dehong, Koji Yasuda

ICMaSS2023 2023.12.2

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 2023.11.25

Learning Organo-Transition Metal Catalyzed Reactions by Graph Neural Networks International conference

Motoji Sakai, Su Dehong, Koji Yasuda

TACC2023, Sapporo 2023.9.4

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 2022.11.26

Learning Organo-Transition Metal Catalysis Using Graph Neural Networks International conference

Motoji Sakai, Mitsunori Kaneshige, Koji Yasuda

ICMaSS 2021 2021.11.5 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 2021.9.21 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 International conference

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 International conference

David Sulzer, Satoru Iuchi, Koji Yasuda

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

Toward Improvement of DSSC through Calculation of Lifetime International conference

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 International conference

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 International conference

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

Event date： 2012.10

Language：English Presentation type：Poster presentation

Country：Japan

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 International conference

Yuki Furukawa, Ryota, Koji Yasuda

242th ACS National Meeting & Exposition

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Presentations -