3 citations · 8 across the 12 of their papers we have counts for
4 papers · 1 filter
MARCO: Multi-Round Agentic Reinforcement for Conditional Molecular Optimization
Shicheng Fang, Yuxin Wang, Zhuo Yang +6
Molecular optimization is inherently iterative: a candidate is proposed, evaluated against several objectives, and revised while preserving a relationship to the source molecule. M…
ABOPD: Antibody CDR Design via On-Policy Distillation
Zhuo Yang, Jiaying He, Jiaqing Xie +5
Antibodies are essential therapeutic molecules, and their complementarity-determining regions (CDRs) form the primary antigen-recognition interface. Recent protein generative model…
SpectrumWorld: Artificial Intelligence Foundation for Spectroscopy
Zhuo Yang, Jiaqing Xie, Shuaike Shen +13
Deep learning holds immense promise for spectroscopy, yet research and evaluation in this emerging field often lack standardized formulations. To address this issue, we introduce S…
SpecMol: A Spectroscopy-Grounded Foundation Model for Multi-Task Molecular Learning
Shuaike Shen, Jiaqing Xie, Zhuo Yang +6
Large language models have emerged as transformative tools in molecular science, demonstrating remarkable potential in molecular property prediction and de novo molecular design. H…