Deep peak property learning for efficient chiral molecules ECD spectra prediction
Chiral molecule assignation is crucial for asymmetric catalysis, functional materials, and the
drug industry. The conventional approach requires theoretical calculations of electronic …
drug industry. The conventional approach requires theoretical calculations of electronic …
Decoupled peak property learning for efficient and interpretable ECD spectra prediction
Electronic circular dichroism (ECD) spectra contain key information about molecular chirality
by discriminating the absolute configurations of chiral molecules, which is crucial in …
by discriminating the absolute configurations of chiral molecules, which is crucial in …