Deep peak property learning for efficient chiral molecules ECD spectra prediction

Abstract: Chiral molecule assignation is crucial for asymmetric catalysis, functional materials, and the drug industry. The conventional approach requires theoretical calculations of electronic circular dichroism (ECD) spectra, which is time-consuming and costly. To speed up this process, we have incorporated deep learning techniques for the ECD prediction. We first set up a large-scale dataset of Chiral Molecular ECD spectra (CMCDS) with calculated ECD spectra. We further develop the ECDFormer model, a Transformer-based model to learn the chiral molecular representations and predict corresponding ECD spectra with improved efficiency and accuracy. Unlike other models for spectrum prediction, our ECDFormer creatively focused on peak properties rather than the whole spectrum sequence for prediction, inspired by the scenario of chiral molecule assignation. Specifically, ECDFormer predicts the peak properties, including number, position, and symbol, then renders the ECD spectra from these peak properties, which significantly outperforms other models in ECD prediction, Our ECDFormer reduces the time of acquiring ECD spectra from 1-100 hours per molecule to 1.5s.