Interpretable Identification of Single-Molecule Charge Transport via Fusion Attention-Based Deep Learning

Interpretability is fundamental in the precise identification of single-molecule charge transport, and its absence in deep learning models is currently the major barrier to the usage of such powerful algorithms in the field. Here, we have pioneered a novel identification method employing fusion attention-based deep learning technologies. Central to our approach is the innovative neural network architecture, SingleFACNN, which integrates convolutional neural networks with a fusion of multihead self-attention and spatial attention mechanisms. Our findings demonstrate that SingleFACNN accurately classifies the three-type and four-type STM-BJ data sets, leveraging the convolutional layers’ robust feature extraction and the attention layers’ capacity to capture long-range interactions. Through comprehensive gradient-weighted class activation mapping and ablation studies, we identified and analyzed the critical features impacting classification outcomes with remarkable accuracy, thus enhancing the interpretability of our deep learning model. Furthermore, SingleFACNN’s application was extended to mixed samples with varying proportions, achieving commendable prediction performance at low computational cost. Our study underscores the potential of SingleFACNN in advancing the interpretability and credibility of deep learning applications in single-molecule charge transport, opening new avenues for single-molecule detection in complex systems.