4 papers
Towards Unified and Lossless Latent Space for 3D Molecular Latent Diffusion Modeling
Yanchen Luo, Zhiyuan Liu, Yi Zhao +6
3D molecule generation is crucial for drug discovery and material science, requiring models to process complex multi-modalities, including atom types, chemical bonds, and 3D coordi…
NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation
Zhiyuan Liu, Yanchen Luo, Han Huang +7
3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers,…
ReactXT: Understanding Molecular "Reaction-ship" via Reaction-Contextualized Molecule-Text Pretraining
Zhiyuan Liu, Yaorui Shi, An Zhang +5
Molecule-text modeling, which aims to facilitate molecule-relevant tasks with a textual interface and textual knowledge, is an emerging research direction. Beyond single molecules,…
ProtT3: Protein-to-Text Generation for Text-based Protein Understanding
Zhiyuan Liu, An Zhang, Hao Fei +4
Language Models (LMs) excel in understanding textual descriptions of proteins, as evident in biomedical question-answering tasks. However, their capability falters with raw protein…