List of Short Abstract
Click on the lecture title to view the short abstract.
Invited Speakers (In Program Order)
Prof. Jürgen Bajorath（University of Bonn）
“Chemical Language Models and Prediction Anatomy“
Prof. Alexander Tropsha（The University of North Carolina at Chapel Hill）
“AI/ML approaches for generative chemical design and virtual screening acceleration“
Prof. Yoshihiro Yamanishi （Nagoya University）
“Data-driven drug search and design by machine learning”
Prof. Yasushi Okuno（Kyoto University）
“DX platform for target discovery and drug design“
Dr. Sharon Bryant（Inte:Ligand）
“Advanced 3D-Pharmacophores for Drug Discovery and De-Risking Neurotoxicity“
Prof. Gisbert Schneider（ETH Zurich）
“Deep drug design: Advancing from hits to leads“
Assoc. Prof. Tomoyuki Miyao（NAIST）
“QSPR modeling approaches representing conformations“
Prof. Thierry Langer（University of Vienna）
“Next Generation Pharmacophore Modeling: Novel Concepts & Tools for Molecular Design“
Prof. Alexandre Varnek（University of Strasbourg）
“Artificial Intelligence: The Future for Synthetic Chemistry?“
Prof. Kenji Hori（TS Technology）
“Current in the data-driven synthesis route development methods in TS technology (DSRDM in TST) and its applications for fine chemicals“
Prof. Jose L Medina-Franco（National Autonomous University of Mexico）
“D-Tools: An Open Platform for Research and education in Chemoinformatics.“
Prof. Dragos Horvath（University of Strasbourg）
“Chemography – from Abstract Mathematics to Library Design“
Prof. Shigetaka Tomiya（NAIST）
“Metrology informatics for electron microscopy“
Prof. Hanoch Senderowitz（Bar-Ilan University）
“Materials Informatics for green energy harvesting and storage“
Prof. Mikiya Fujii（NAIST）
“Inorganic Materials Design Utilizing Machine Learning and Generative Adversarial Networks“
Prof. Manabu Sugimoto（Daiichi University of Pharmacy）
“Extended Molecular Representations for Electronic-Structure Informatics and Their Applications“
General Oral Presenters (In Program Order)
O-1 Hideya Tanaka (NAIST)
“Quantitative structure–reactivity relationship-guided mechanistic study of nitroxyl radical-catalyzed alcohol oxidation“
O-2 Yuto Iwasaki (NAIST)
“Rapid evaluation of virtually synthesized compounds using a support vector machine model with reactant-wise kernels“
O-3 Yuki Matsukiyo (Nagoya University)
“Omics-based chemical structure generation considering molecular properties via deep reinforcement learning“
O-4 Kowit Hengphasatporn (University of Tsukuba)
“The Full Mechanistic Tale of Pralidoxime in Acetylcholinesterase: Binding, Reaction, and Release“
O-5 Pavel SIdorov (ICReDD, Hokkaido university )
“Bridging the Gap: Collaborative Tools for Chemoinformatics and Experimental Chemistry“
O-6 Galymzhan Moldagulov (Institute for Basic Science, CARS, UNIST)
“Predicting Ligand-to-Metal Coordination Modes by a Combination of Coordination Templates and Machine Learning“
Poster Presenters（In presentation order）
P-1 Wataru Takahara (NAIST)
“Domain Adaptation of Local LLMs for Metal-Sulfide Photocatalyst Discovery“
P-2 Sakthivel Balasubramaniyan (Hokkaido University)
“Machine Learning-Driven Retention Time Prediction for High-Throughput Evaluation of Supercritical Chromatography Columns“
P-3 Said Byadi (Hokkaido University)
“Photoswitchable Wnt Pathway Agonists: Molecular Docking and Dynamics Reveal Selective Binding of cis-Isomer to Frizzled Receptors“
P-4 Philippe Gantzer (Hokkaido University)
“Multicomponent Reaction Optimization with Gaussian Processes on Fragment Count Descriptors“
P-5 Kaveri Prasad (Hokkaido University)
“Predictive Modeling and Experimental Validation of Azo-photo switches in Diverse Solvents“
P-6 Chiharu Konda (OpenEye, Cadence Molecular Sciences)
“Extreme-Scale Search…when Billions aren’t Enough“
P-7 Riku Maeda (Kyushu Institute of Technology)
“Analysis of factors contributing to uncertainty in BCF predictions for chemical substances“
P-8 Daimon Sakaguchi (YOKOHAMA National University)
“Analysis of Asymmetric Reduction of Ketones Using Three-Dimensional Electronic States“
P-9 Daiki Koge (Niigata University)
“Enhancing Generalization Performance of Molecular Property Prediction via Graph Latent Diffusion Autoencoder“
P-10 Viejay Ordillo (NAIST)
“Generative Modeling for Materials Design and Discovery using Invertible String-based Materials Representation“
P-11 MARTIN (Hokkaido University)
“Developing Embedding Models for Cytochrome P450–Ligand Interaction Scoring“
P-12 Hiiro Sugita (NAIST)
“Selective High-Precision Control of Process Variables in Automated Experimentation“
P-13 Shuan Shinkawa (NAIST)
“Data assimilation model combined with symbolic regression for predicting band gaps of perovskite photocatalytic compounds.“
P-14 Masatake Mizukami (NAIST)
“Photocatalyst process informatics integrating experiment, simulation, and machine learning“
P-15 Tang Xingyu (Hokkaido University)
“Accelerating efficient reaction path search using NNP-AFIR method by pre-trained models“
P-16 Ruben STAUB (Hokkaido University)
“Solving the Passerini Reaction Controversy with Accelerated Reaction Path Search“
P-17 Hiromu Yamada (NAIST)
“Optimization of Copolymerization Conditions for Novel Copolymers Using Existing Polymerization Data and Physical Information“
P-18 Mayumi Puspita (NAIST)
“Distance-based applicability domain for screening Cu-based tantalate materials for visible-light-responsive photocatalyst candidates“
P-19 Yuuto Matsumoto (YOKOHAMA National University)
“Fingerprint-Informed Doc2Vec for Activity Prediction and Interpretation“
P-20 Fumiya Yoshinori (NAIST)
“Predicting the performance of doped hematite photoanodes incorporating the effects of lattice vibrations“
P-21 Yujiro Matsuo (TS Technology)
“Machine learning model for activation free energy and TS geometry of pericyclic reactions“
P-22 Tomiya Yamamoto (NAIST)
“Evaluation Framework for Thermodynamic and Chemical Validity in Generative Composition Models“
P-23 Toru Yamaguchi (TS Technology)
“User-Friendly Cloud System for Functional Chemical Synthesis Route Development“
P-24 Koya Watanabe (NAIST)
“Development of an XRD Spectrum Generation Model for Crystal Structure Prediction Supporting Multi-site Substitution“
P-25 Milo Roucairol (Hokkaido University)
“Improving Retrosynthetic Planning With New Algorithms“
P-26 Supaporn Klabklaydee (Institute of Science Tokyo)
“Breaking the CRAM Behavior: AI-Generated Molecules Unlock Hidden Enzymatic Pathways in Marine Carbon Cycling“
P-27 Addie Jordon (Bielefeld University)
“Finding Optimal Yield in Chemical Reaction Networks Using Continuous Petri Nets“
P-28 Yusuke Tateishi (Kumamoto University)
“Towards Interpretable Prediction of SGLT2 Inhibitor Activity via Flexibility- and Electronic-Structure-Enhanced Graph Neural Networks“
P-29 Aian B. Ontoria (NAIST)
“AI-Accelerated Discovery of High-Performance Thermoelectrics through Multi-Objective Optimization“
