Hiroaki Iwata

Hokkaido University — Japan

Computer Science · Physical Sciences

19h-index1.2kcitations57works2.72yr avg
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Research Topics

Computational Drug Discovery Methods(32), Bioinformatics and Genomic Networks(9), Protein Structure and Dynamics(8), Machine Learning in Materials Science(8), Pharmacogenetics and Drug Metabolism(5)

Publications56 total

Toward clinical reliability: Visualizing and interpreting AI-based classification in peripheral blood smear analysis
Machine Learning with Applications·2025Open Access
Improving ADME Prediction with Multitask Graph Neural Networks and Assessing Explainability in Lead Optimization
Journal of Chemical Information and Modeling·2025Open Access
Image-based estimation of component ratios in pharmaceutical powders using optical microscopy and deep learning
Journal of Drug Delivery Science and Technology·2025Open Access
Prevalence of obesity in Japanese psoriatic arthritis patients: A cross-sectional study at a single institution
Dermatologica Sinica·2025· 1 citedOpen Access
Machine Learning Prediction and Validation of Plasma Concentration–Time Profiles
Molecular Pharmaceutics·2025· 5 citedOpen Access
Predicting Plasma Concentration–Time Profiles of Complex Drugs with Double Peaks Using Machine Learning: A Case Study with Veralipride
2025Open Access
Precision spatiotemporal analysis of large-scale compound–protein interactions through molecular dynamics simulation
PNAS Nexus·2025· 2 citedOpen Access
kMoL: an open-source machine and federated learning library for drug discovery
Journal of Cheminformatics·2025· 9 citedOpen Access
Lichen planus pigmentosus inversus presenting with clinical features mimicking acanthosis nigricans
Dermatology Online Journal·2025· 1 citedOpen Access
AI-driven prediction of bitterness and sweetness and analysis of receptor interactions
Current Research in Food Science·2025· 2 citedOpen Access
Interpretable multitask deep learning models for odor perception based on molecular structure
Current Research in Food Science·2025Open Access
Transforming drug discovery: the impact of AI and molecular simulation on R&D efficiency
Bioanalysis·2024· 3 citedOpen Access
Accelerating virtual patient generation with a Bayesian optimization and machine learning surrogate model
CPT Pharmacometrics & Systems Pharmacology·2024· 4 citedOpen Access
Clinical characteristics and outcomes of dipeptidyl peptidase-4 inhibitor-associated bullous pemphigoid patients: A retrospective study
Journal of the American Academy of Dermatology·2024· 3 cited
Feature extraction of particle morphologies of pharmaceutical excipients from scanning electron microscope images using convolutional neural networks
International Journal of Pharmaceutics·2024· 5 citedOpen Access
Developing a GNN-based AI model to predict mitochondrial toxicity using the bagging method
The Journal of Toxicological Sciences·2024· 8 citedOpen Access
VGAE-MCTS: A New Molecular Generative Model Combining the Variational Graph Auto-Encoder and Monte Carlo Tree Search
Journal of Chemical Information and Modeling·2023· 21 citedOpen Access
VGAE-MCTS: A New Molecular Generative Model Combining Variational Graph Auto-Encoder and Monte Carlo Tree Search
Research Square (Research Square)·2023· 2 citedOpen Access
Improving Compound–Protein Interaction Prediction by Self-Training with Augmenting Negative Samples
Journal of Chemical Information and Modeling·2023· 3 citedOpen Access
VGAE-MCTS: a New Molecular Generative Model combining Variational Graph Auto-Encoder and Monte Carlo Tree Search
2023Open Access
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Frequent Co-authors

Yasushi Okuno(20), Ryosuke Kojima(12), Shigeyuki Matsumoto(9), Mitsugu Araki(8), Takuto Koyama(8), Yoshihiro Yamanishi(5), Yukari Sagae(5), Ryusuke Sawada(4), Sayaka Mizutani(4), Kei Terayama(4), Koichi Handa(4), Katsuyoshi Masuda(4), Hideyuki Ujiie(4), Osamu Gotoh(3), Masaaki Kotera(3), Biao Ma(3), Kazuhiro Sakamaki(3), Kenichiro Imai(3), Kentaro Tomii(3), Taichi Nakai(3)