Chemistry

Variational autoencoder-based chemical latent space for large molecular structures with 3D complexity

T. Ochiai, T. Inukai, et al.

Discover the groundbreaking NP-VAE, a novel deep-learning approach that excels in managing large molecular structures, particularly natural compounds with chirality. This innovative method not only achieves remarkable reconstruction accuracy but also enables the generation of novel compounds with enhanced functions. Research conducted by Toshiki Ochiai, Tensei Inukai, Manato Akiyama, Kairi Furui, Masahito Ohue, Nobuaki Matsumori, Shinsuke Inuki, Motonari Uesugi, Toshiaki Sunazuka, Kazuya Kikuchi, Hideaki Kakeya, and Yasubumi Sakakibara.