132 citations · 310 across the 40 of their papers we have counts for
9 papers · 1 filter
MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild
Xi Fang, Jiankun Wang, Xiaochen Cai +7
In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating larg…
A high-accuracy multi-model mixing retrosynthetic method
Shang Xiang, Lin Yao, Zhen Wang +4
The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, ch…
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search
Gengmo Zhou, Zhen Wang, Feng Yu +3
Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-ba…
SciLitLLM: How to Adapt LLMs for Scientific Literature Understanding
Sihang Li, Jin Huang, Jiaxi Zhuang +7
Scientific literature understanding is crucial for extracting targeted information and garnering insights, thereby significantly advancing scientific discovery. Despite the remarka…
Uni-Mol2: Exploring Molecular Pretraining Model at Scale
Xiaohong Ji, Zhen Wang, Zhifeng Gao +4
In recent years, pretraining models have made significant advancements in the fields of natural language processing (NLP), computer vision (CV), and life sciences. The significant…
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction
Eric Alcaide, Zhifeng Gao, Guolin Ke +4
In recent years, machine learning (ML) methods have emerged as promising alternatives for molecular docking, offering the potential for high accuracy without incurring prohibitive…
Uni-SMART: Universal Science Multimodal Analysis and Research Transformer
Hengxing Cai, Xiaochen Cai, Shuwen Yang +14
In scientific research and its application, scientific literature analysis is crucial as it allows researchers to build on the work of others. However, the fast growth of scientifi…
SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis
Hengxing Cai, Xiaochen Cai, Junhan Chang +20
Recent breakthroughs in Large Language Models (LLMs) have revolutionized scientific literature analysis. However, existing benchmarks fail to adequately evaluate the proficiency of…
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
Qingsi Lai, Fanjie Xu, Lin Yao +8
Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most auto…