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CompRet: A Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration

Ryosuke Shibukawa, Shoichi Ishida, Kazuki Yoshizoe, Kunihiro Wasa, Kiyosei Takasu, Yasushi Okuno, Kei Terayama, Koji Tsuda

Version 1 posted 14 May 2020

670

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Theoretical and Computational Chemistry

Working Paper

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Shoichi Ishida, Kei Terayama, ryosuke kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 01 July 2019

959

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Biological and Medicinal Chemistry

Working Paper

Single-image super-resolution improvement of X-ray single-particle diffraction images using convolutional neural network

Atsushi Tokuhisa, Yoshinobu Akinaga, Kei Terayama, Yasushi Okuno

Version 1 posted 29 December 2021

178

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Biological and Medicinal Chemistry

Working Paper

Improving Compound-Protein Interaction Prediction by Self-Training with Augmenting Negative Samples

Takuto Koyama, Shigeyuki Matsumoto, Hiroaki Iwata, Ryosuke Kojima, Yasushi Okuno

Version 1 posted 22 February 2023

252

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Theoretical and Computational Chemistry

Working Paper

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu, Yasushi Okuno

Version 1 posted 18 December 2020

898

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1

Citations

Analytical Chemistry

Working Paper

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

Ryosuke Kojima, Shoichi Ishida, Masateru Ohta, Hiroaki Iwata, Teruki Honma, Yasushi Okuno

Version 1 posted 19 February 2020

866

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Biological and Medicinal Chemistry

Working Paper

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

Biao Ma, Kei Terayama, Shigeyuki Matsumoto, Yuta Isaka, Yoko Sasakura, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno

Version 1 posted 06 April 2021

776

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1

Citations

Biological and Medicinal Chemistry

Working Paper

VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search

Hiroaki Iwata, Taichi Nakai, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yasushi Okuno

Version 2 posted 05 June 2023

431

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Biological and Medicinal Chemistry

Working Paper

PaStEL: Generator of Pathways with Structural Change on Pseudo Free-Energy Landscape from CryoEM Images

Atsushi Tokuhisa, Kimihiro Yamazaki, Yuichiro Wada, Mutsuyo Wada, Takashi Katoh, Akira Nakagawa, Yoshinobu Akinaga, Yoko Sasakura, Yasushi Okuno

Version 1 posted 20 March 2024

116

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Refine Search

9 results in Yasushi Okuno in Authors: Yasushi Okuno

CompRet: A Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Single-image super-resolution improvement of X-ray single-particle diffraction images using convolutional neural network

Improving Compound-Protein Interaction Prediction by Self-Training with Augmenting Negative Samples

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

kGCN: A Graph-Based Deep Learning Framework for Chemical Structures

Structure-Based De Novo Molecular Generator Combined with Artificial Intelligence and Docking Simulations

VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search

PaStEL: Generator of Pathways with Structural Change on Pseudo Free-Energy Landscape from CryoEM Images

9 results in Authors: Yasushi Okuno