DSC internal talk in May

Assoc. Prof. Tomoyuki Miyao gave a lecture in May.

The details are as follows.

====================

Assoc. Prof. Tomoyuki Miyao (Data-driven Chemistry Laboratory)

TITLE:
About Data-driven Chemical Structure Generation

ABSTRACT：
Over the decades, computational methods for molecular structure generation have become sophisticated from combining building blocks to running generative models. During my PhD course, I studied chemical structure generation by inversely analyzing a quantitative structure-activity relationship model to propose chemical structures showing desired activity. Although the proposed method worked well, and we successfully published several research papers, one question: “Can we rationally generate novel compounds by a data-driven approach?” has haunted me whenever I come up with a research topic related to structure generation. In this talk, I would like to share my concerns and opinions about structure generation and try to organize my thoughts.