5 citations · 5 across the 2 of their papers we have counts for
4 papers
From Syntax to Semantics: Unveiling the Emergence of Chirality in SMILES Translation Models
Zehao Li, Yasuhiro Yoshikai, Shumpei Nemoto +2
Understanding how chemical language models (CLMs) learn chemical meaning from molecular string representations, rather than only surface-level string patterns, is an important ques…
Exploring Multi-Objective Trade-offs in Reference Compound Selection for Validation Studies of Toxicity Assays
Yohei Ohto, Tadahaya Mizuno, Yasuhiro Yoshikai +2
In chemical safety assessment, validation studies rely on reference compound lists to evaluate the applicability of alternative methods prior to regulatory acceptance. These lists…
Notation-level confounding: When inconsistent molecular notations mislead chemical language models
Yosuke Kikuchi, Yasuhiro Yoshikai, Shumpei Nemoto +4
Chemical language models (CLMs) are increasingly used for molecular design and property prediction. Because these models learn from textual encodings of molecules, differences in h…
A novel molecule generative model of VAE combined with Transformer for unseen structure generation
Yasuhiro Yoshikai, Tadahaya Mizuno, Shumpei Nemoto +1
Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they…