Author

Zheng Ma

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Open access Jul 2026

Phenotype-driven de novo molecular design from gene expression signatures

Tx2Mol is presented, a transcriptome-guided framework that translates gene-expression signatures into candidate molecules while maintaining biological guidance throughout generation and support gene-expression phenotypes as actionable guidance signals for phenotype-directed molecular design and candidate prioritization...

Ya-Xin Xu, Taojie Kuang, Shuang Ge et al. · bioRxiv · 0 citations

Preprint Jul 2026

Multimodal Molecular Representation Learning with Graph Neural Networks, Deep&Cross Networks, and SMILES Embeddings

This work introduces a parameter-efficient Tri-Branch Modular Fusion Neural Network that synthesizes three orthogonal modalities: 3D spatial geometry, discrete topological grammar, and explicit macroscopic physicochemical descriptors that offers a highly efficient alternative to brute-force parameter scaling.

Qiwei Han, Chi Zhou, Ruo-Yuan Wang et al. · 0 citations