82 citations · 178 across the 10 of their papers we have counts for
6 papers · 1 filter
Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding
Xinheng He, Yijia Zhang, Haowei Lin +4
Structure-based drug design has seen significant advancements with the integration of artificial intelligence (AI), particularly in the generation of hit and lead compounds. Howeve…
Assay2Mol: large language model-based drug design using BioAssay context
Yifan Deng, Spencer S. Ericksen, Anthony Gitter
Scientific databases aggregate vast amounts of quantitative data alongside descriptive text. In biochemistry, molecule screening assays evaluate candidate molecules' functional res…
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design
Xiangxin Zhou, Jiaqi Guan, Yijia Zhang +3
Dual-target therapeutic strategies have become a compelling approach and attracted significant attention due to various benefits, such as their potential in overcoming drug resista…
Geometric Representation Condition Improves Equivariant Molecule Generation
Zian Li, Cai Zhou, Xiyuan Wang +2
Recent advances in molecular generative models have demonstrated great promise for accelerating scientific discovery, particularly in drug design. However, these models often strug…
Boosting the Cycle Counting Power of Graph Neural Networks with I-GNNs
Yinan Huang, Xingang Peng, Jianzhu Ma +1
Message Passing Neural Networks (MPNNs) are a widely used class of Graph Neural Networks (GNNs). The limited representational power of MPNNs inspires the study of provably powerful…
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
Xingang Peng, Shitong Luo, Jiaqi Guan +3
Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the spe…