Search

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

673

Downloads

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

Downloads

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

963

Downloads

Biological and Medicinal Chemistry

Working Paper

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama

Version 2 posted 21 June 2022

335

Downloads

Biological and Medicinal Chemistry

Working Paper

Design of antimicrobial peptides containing non-proteinogenic amino acids using multi-objective Bayesian optimisation

Yuki Murakami, Shoichi Ishida, Yosuke Demizu, Kei Terayama

Version 2 posted 15 May 2023

256

Downloads

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

901

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Large Language Models Open New Way of AI-Assisted Molecule Design for Chemists

Shoichi Ishida, Tomohiro Sato, Teruki Honma, Kei Terayama

Version 1 posted 22 April 2024

182

Downloads

Theoretical and Computational Chemistry

Working Paper

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama

Version 2 posted 03 February 2023

604

Downloads

1

Citations

Refine Search

8 results in Shoichi Ishida in Authors: Shoichi Ishida

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

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

Prediction and Interpretable Visualization of Synthetic Reactions Using Graph Convolutional Networks

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Design of antimicrobial peptides containing non-proteinogenic amino acids using multi-objective Bayesian optimisation

AI-Driven Synthetic Route Design with Retrosynthesis Knowledge

Large Language Models Open New Way of AI-Assisted Molecule Design for Chemists

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

8 results in Authors: Shoichi Ishida