Shion Honda

Shion Honda

Generating a virtual try-on image from in-shop clothing images and a model person's snapshot is a challenging task because the human body and clothes have high flexibility in their shapes. In this paper, we develop a Virtual Try-on Generative Adversarial Network (VITON-GAN), that generates virtual try-on images using images of in-shop clothing and a model person. This method enhances the quality of the generated image when occlusion is present in a model person's image (e.g., arms crossed in front of the clothes) by adding an adversarial mechanism in the training pipeline.

Shion Honda, Shoi Shi, Hiroki R. Ueda

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated through rule-based algorithms that map molecules to a sparse discrete space. However, these algorithms perform poorly for shallow prediction models or small datasets. To address this issue, we present SMILES Transformer. Inspired by Transformer and pre-trained language models from natural language processing, SMILES Transformer learns molecular fingerprints through unsupervised pre-training of the sequence-to-sequence language model using a huge corpus of SMILES, a text representation system for molecules. We performed benchmarks on 10 datasets against existing fingerprints and graph-based methods and demonstrated the superiority of the proposed algorithms in small-data settings where pre-training facilitated good generalization. Moreover, we define a novel metric to concurrently measure model accuracy and data efficiency.

Shion Honda, Hirotaka Akita, Katsuhiko Ishiguro et al.

Statistical generative models for molecular graphs attract attention from many researchers from the fields of bio- and chemo-informatics. Among these models, invertible flow-based approaches are not fully explored yet. In this paper, we propose a powerful invertible flow for molecular graphs, called graph residual flow (GRF). The GRF is based on residual flows, which are known for more flexible and complex non-linear mappings than traditional coupling flows. We theoretically derive non-trivial conditions such that GRF is invertible, and present a way of keeping the entire flows invertible throughout the training and sampling. Experimental results show that a generative model based on the proposed GRF achieves comparable generation performance, with much smaller number of trainable parameters compared to the existing flow-based model.