By predicting chemical compound structures from their names, we can better comprehend chemical compounds written in text and identify the same chemical compound given different notations for database creation. Previous methods have predicted the chemical compound structures from their names and represented them by Simplified Molecular Input Line Entry System (SMILES) strings. However, these methods mainly apply handcrafted rules, and cannot predict the structures of chemical compound names not covered by the rules. Instead of handcrafted rules, we propose Transformer-based models that predict SMILES strings from chemical compound names. We improve the conventional Transformer-based model by introducing two features: (1) a loss function that constrains the number of atoms of each element in the structure, and (2) a multi-task learning approach that predicts both SMILES strings and InChI strings (another string representation of chemical compound structures). In evaluation experiments, our methods achieved higher F-measures than previous rule-based approaches (Open Parser for Systematic IUPAC Nomenclature and two commercially used products), and the conventional Transformer-based model. We release the dataset used in this paper as a benchmark for the future research.

This paper proposed a supervised visual attention mechanism for multimodal neural machine translation (MNMT), trained with constraints based on manual alignments between words in a sentence and their corresponding regions of an image. The proposed visual attention mechanism captures the relationship between a word and an image region more precisely than a conventional visual attention mechanism trained through MNMT in an unsupervised manner. Our experiments on English-German and German-English translation tasks using the Multi30k dataset and on English-Japanese and Japanese-English translation tasks using the Flickr30k Entities JP dataset show that a Transformer-based MNMT model can be improved by incorporating our proposed supervised visual attention mechanism and that further improvements can be achieved by combining it with a supervised cross-lingual attention mechanism (up to +1.61 BLEU, +1.7 METEOR).

This paper proposes a new Transformer neural machine translation model that incorporates syntactic distances between two source words into the relative position representations of the self-attention mechanism. In particular, the proposed model encodes pair-wise relative depths on a source dependency tree, which are differences between the depths of the two source words, in the encoder’s self-attention. The experiments show that our proposed model achieves 0.5 point gain in BLEU on the Asian Scientific Paper Excerpt Corpus Japanese-to-English translation task.