Phuong Chu Thi Hong

Molecule-aware machine learning for predicting absorption and emission of benzothiadiazole derivatives

Predicting the absorption and emission wavelengths of 2,1,3-benzothiadiazole (BTD) derivatives across diverse solvents from molecular structure alone remains challenging, and conventional random-split validation can obscure whether models truly extrapolate to new chemical structures or merely interpolate solvent ef...