Kei Terayama

Generalizing molecular design via flexible search space control

Abstract Recent advances in generative artificial intelligence have made in silico molecular design a powerful approach for exploring chemical space toward specific goals. However, despite the need for trial-and-error adjustment of generative strategies and reward formulations, m...

Potential EnergySurfaces of Environment-SensitiveFlapping Fluorophores: FLAP

Abstract A series of FLAP molecules are one of the functional fluorescent probes that can sense subtle changes in local environments such as viscosity, polymer free volume, and external mechanical force. In this work, potential energy surfaces (PESs) of a representative Flexible...