前田化学反応創成知能プロジェクト JST-ERATO

“Virtual ligand-assisted screening method” a new approach to the development of transition metal catalysis

Matsuoka, Wataru Project Assistant Professor

Faculty of Science, Hokkaido University

Keywords

virtual ligand in silico screening virtual ligand-assisted (VLA) screening transition metal catalysis ligand design phosphine ligand quantum chemistry

New strategy for chemical reaction development using in silico screening

Hayashi, Hiroki Project Assistant Professor

Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University

Keywords

reaction development quantum chemical calculation reaction simulation N-heterocycle compound

New possibilities for bidentate ligands! Development of synthetic methods for new ligands using the AFIR method

Takano, Hideaki Project Assistant Professor

Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University

Keywords

bidentate phosphine ligand quantum chemical calculation ethylene reaction development

Development of "SubMo-GNN", a method of selecting diverse molecules based on graph neural networks and submodular function maximization

Sakaue, Shinsaku Project Assistant Professor

Graduate School of Information Science and Technology, the University of Tokyo

Keywords

molecular selection graph neural network submodular function greedy algorithm

Accelerated reaction analysis by GRRM with AI and algorithms.

Nakao, Atsuyuki Doctoral course

Graduate School of Frontier Sciences, The University of Tokyo

Keywords

path finding algorithm machine learning graph neural network quantum chemical calculation