Lecture 5: Molecular Design through the Integration of Generative AI and Simulation
[11/16/2026]
Kei TERAYAMA, PhD (YCU Tsurumi)
Dr Kei TERAYAMA (寺山 慧) is a Associate Professor at Yokohama City University/ Computational Life Science. His major research interest include: structural biology, molecular simulations, and generative AI.
Lecture Ttile: Molecular Design through the Integration of Generative AI and Simulation
Abstract | セミナー概要
Language: Japanese
Designing molecules with desired properties is an inverse problem that requires both the generation of candidate structures and reliable evaluation of their properties. In this lecture, I will introduce our ChemTS series, which combines molecular generative models with Monte Carlo tree search. Candidate molecules are evaluated using molecular simulations or machine-learning models, allowing the search to be guided toward useful chemical structures. Examples will include fluorescent molecules, dyes, and drug candidates, together with experimental validation. I will also discuss recent developments in reliable multi-objective optimization, flexible control of molecular search spaces, and the design of PROTAC linkers. Through these examples, the lecture will highlight the potential and current challenges of integrating generative AI with simulation for practical molecular design.
Note: Lecture Titles and Abstracts might change