11 papers
PCEvo: Path-Consistent Molecular Representation via Virtual Evolutionary
Kun Li, Longtao Hu, Yida Xiong +6
Molecular representation learning aims to learn vector embeddings that capture molecular structure and geometry, thereby enabling property prediction and downstream scientific appl…
Transport-Coupled Bayesian Flows for Molecular Graph Generation
Yida Xiong, Jiameng Chen, Kun Li +4
Molecular graph generation (MGG) is essentially a multi-class generative task, aimed at predicting categories of atoms and bonds under strict chemical and structural constraints. H…
FP-AbDiff: Improving Score-based Antibody Design by Capturing Nonequilibrium Dynamics through the Underlying Fokker-Planck Equation
Jiameng Chen, Yida Xiong, Kun Li +4
Computational antibody design holds immense promise for therapeutic discovery, yet existing generative models are fundamentally limited by two core challenges: (i) a lack of dynami…
Antibody Design and Optimization with Multi-scale Equivariant Graph Diffusion Models for Accurate Complex Antigen Binding
Jiameng Chen, Xiantao Cai, Jia Wu +1
Antibody design remains a critical challenge in therapeutic and diagnostic development, particularly for complex antigens with diverse binding interfaces. Current computational met…
KaFT: Knowledge-aware Fine-tuning for Boosting LLMs' Domain-specific Question-Answering Performance
Qihuang Zhong, Liang Ding, Xiantao Cai +3
Supervised fine-tuning (SFT) is a common approach to improve the domain-specific question-answering (QA) performance of large language models (LLMs). However, recent literature rev…
Reasoning-OCR: Can Large Multimodal Models Solve Complex Logical Reasoning Problems from OCR Cues?
Haibin He, Maoyuan Ye, Jing Zhang +4
Large Multimodal Models (LMMs) have become increasingly versatile, accompanied by impressive Optical Character Recognition (OCR) related capabilities. Existing OCR-related benchmar…