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NOBUAKI YASUO

Specially Appointed Associate Professor (Lecturer)

Tokyo Institute of Technology

Japan

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Research Interests

Biochemistry

20%

Condensed Matter Physics

20%

Simulated Annealing

30%

Reinforcement Learning

20%

Microstructure Evolution

20%

Protein Chemistry

20%

Chemical Biology

20%

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Articles14

DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance

Article Link

Year:

2025

Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning

Article Link

Year:

2025

Prediction of CO2 absorbing performance of amine aqueous solution using random forest models

Article Link

Year:

2024

Mothra: Multiobjective de novo Molecular Generation Using Monte Carlo Tree Search

Article Link

Year:

2024

IEV2Mol: Molecular Generative Model Considering Protein–Ligand Interaction Energy Vectors

Article Link

Year:

2024

Tuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases

Article Link

Year:

2023

Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro, and X-ray Crystallography

Article Link

Year:

2023

Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning

Article Link

Year:

2023

Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case

Article Link

Year:

2022

Toxicokinetic analysis of the anticoagulant rodenticides warfarin & diphacinone in Egyptian fruit bats (Rousettus aegyptiacus) as a comparative sensitivity assessment for Bonin fruit bats (Pteropus pselaphon)

Article Link

Year:

2022

Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides

Article Link

Year:

2022

Statistical potentials for RNA-protein interactions optimized by CMA-ES

Article Link

Year:

2022

MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning

Article Link

Year:

2021

Bayesian statistics-based analysis of AC impedance spectra

Article Link

Year:

2020

Collaborators7

Shigeru Kobayashi

Project Assistant Professor

University of Tokyo

JAPAN

Takashi Ishida

Associate professor

Tokyo Insitute of Technology

JAPAN

Daniel Ken INAOKA

Associate Professor

Nagasaki University

JAPAN

Masakazu Sekijima

JAPAN

Ryo Nakayama

Specially-appointed Assistant Professor

University of Tokyo

JAPAN

Kazuki Takeda

Assistant professor

Kitasato University

JAPAN

Yuki Kohno

National Institute of Advanced Industrial Science and Technology (AIST)

JAPAN

How do I reach out?

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NOBUAKI YASUO

Specially Appointed Associate Professor (Lecturer)

How do I reach out?

Contact this professor

Research Interests

Ask ApplyKite AI

Articles14

DiffInt: A Diffusion Model for Structure-Based Drug Design with Explicit Hydrogen Bond Interaction Guidance

Molecular optimization using a conditional transformer for reaction-aware compound exploration with reinforcement learning

Prediction of CO2 absorbing performance of amine aqueous solution using random forest models

Mothra: Multiobjective de novo Molecular Generation Using Monte Carlo Tree Search

IEV2Mol: Molecular Generative Model Considering Protein–Ligand Interaction Energy Vectors

Tuning Bayesian optimization for materials synthesis: simulating two- and three-dimensional cases

Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro, and X-ray Crystallography

Gargoyles: An Open Source Graph-Based Molecular Optimization Method Based on Deep Reinforcement Learning

Tuning of Bayesian optimization for materials synthesis: simulation of the one-dimensional case

Toxicokinetic analysis of the anticoagulant rodenticides warfarin &amp; diphacinone in Egyptian fruit bats (Rousettus aegyptiacus) as a comparative sensitivity assessment for Bonin fruit bats (Pteropus pselaphon)

Screening for Inhibitors of Main Protease in SARS-CoV-2: In Silico and In Vitro Approach Avoiding Peptidyl Secondary Amides

Statistical potentials for RNA-protein interactions optimized by CMA-ES

MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning

Bayesian statistics-based analysis of AC impedance spectra

Collaborators7

Shigeru Kobayashi

Takashi Ishida

Daniel Ken INAOKA

Masakazu Sekijima

Ryo Nakayama

Kazuki Takeda

Yuki Kohno

How do I reach out?

Toxicokinetic analysis of the anticoagulant rodenticides warfarin & diphacinone in Egyptian fruit bats (Rousettus aegyptiacus) as a comparative sensitivity assessment for Bonin fruit bats (Pteropus pselaphon)