Finding target molecules with specific chemical properties plays a decisive role in drug development. We proposed GEOM-CVAE, a constrained variational autoencoder based on geometric representation for ...

Chemical graph theory provides a rigorous framework for representing molecular structures as graphs, where vertices denote atoms and edges represent bonds. This mathematical abstraction ...

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Once in a while, scientific research resembles detective work. Researchers head into the field with a hypothesis and high hopes of finding specific results, but sometimes, there's a twist in the ...

Designing bioactive molecules with desired properties for specific targets is a longstanding challenge in drug design. We introduce a model called BiAtt-GVAE, which incorporates a conditional to more ...

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Chemical Science publishes: Edge articles Reviews Perspectives Comments Edge articles Chemical Science publishes all original research in one format: Edge articles. Chemical Science editors understand ...

A deep generative model based on a variational autoencoder (VAE), conditioned simultaneously by two target properties, is developed to inverse design stable magnetic materials. The structure of the ...

Single-cell RNA sequencing (scRNA-seq) has become a crucial technology for analyzing cellular diversity at the single-cell level. Cell clustering is crucial in scRNA-seq data analysis as it accurately ...

VAE-Based SMILES String Generator This project is a Variational Autoencoder (VAE)-based molecular SMILES string generator. It generates molecules composed of CHOH/CH2OH (referred to as A) and ...