Koji Tsuda

University of Tokyo, Japan

Koji Tsuda

Automatic Design of Functional Molecules: Black-Box Optimization and Curiosity-Based Sampling

Abstract: In chemistry and materials science, researchers and engineers discover, design, and optimize chemical compounds or materials with their professional knowledge and techniques. This process is often formulated as optimization of a black-box function, but curiosity-based exploration is also an indispensable aspect of scientific endeavor. In this talk, I discuss both aspects and introduce a black-box optimization method, ChemTS, and a curiosity sampling method, BLOX, for designing organic molecules.


Koji Tsuda received B.E., M.E., and Ph.D degrees from Kyoto University, Japan, in 1994, 1995, and 1998, respectively. Subsequently, he joined former Electrotechnical Laboratory (ETL), Tsukuba, Japan, as Research Scientist. When ETL was reorganized as AIST in 2001, he joined newly established Computational Biology Research Center, Tokyo, Japan. In 2000–2001, he worked at GMD FIRST in Berlin, Germany, as Visiting Scientist. In 2003–2004 and 2006–2008, he worked at Max Planck Institute for Biological Cybernetics, Tuebingen, Germany, first as Research Scientist and later as Project Leader. Currently, he is Professor at Department of Computational Biology and Medical Sciences, Graduate School of Frontier Sciences, the University of Tokyo. He is also affiliated with National Institute of Material Science (NIMS) and RIKEN Center for Advanced Intelligence Project.