MolScribe: Robust Molecular Structure Recognition with Image-to-Graph Generation.

Molecular structure recognition is the task of translating a molecular image into its graph structure. Significant variation in drawing styles and conventions exhibited in chemical literature poses a significant challenge for automating this task. In this paper, we propose MolScribe, a novel image-to-graph generation model that explicitly predicts atoms and bonds, along with their geometric layouts, to construct the molecular structure.

Unsupervised Feature Selection via Graph Regularized Nonnegative CP Decomposition.

Unsupervised feature selection has attracted remarkable attention recently. With the development of data acquisition technology, multi-dimensional tensor data has been appeared in enormous real-world applications. However, most existing unsupervised feature selection methods are non-tensor-based which results the vectorization of tensor data as a preprocessing step.