14 citations · 75 across the 28 of their papers we have counts for
29 papers
MolParser-Mobile: Ultrafast OCSR System for Large-Scale Chemical Literature Mining
Xi Fang, Haocheng Lu, Han Lyu +3
Optical Chemical Structure Recognition (OCSR) is a fundamental component of chemical literature mining, enabling molecular database construction, reaction extraction, and AI-driven…
ProtoCycle: Reflective Tool-Augmented Planning for Text-Guided Protein Design
Yutang Ge, Guojiang Zhao, Sihang Li +7
Designing proteins that satisfy natural language functional requirements is a central goal in protein engineering. A straightforward baseline is to fine-tune generic instruction-tu…
Experimental Powder X-ray Diffraction Crystal Structure Determination with RealPXRD-Solver
Qi Li, Mingyu Guo, Rui Jiao +14
Determining crystal structures from experimental powder X-ray diffraction data remains challenging because peak overlap, preferred orientation, and impurity phases obscure atomic a…
Draft-Refine-Optimize: Self-Evolved Learning for Natural Language to MongoDB Query Generation
Mingwei Ye, Jiaxi Zhuang, Mingjun Xu +3
Natural Language to MongoDB Query Language (NL2MQL) is essential for democratizing access to modern document-centric databases. Unlike Text-to-SQL, NL2MQL faces unique challenges f…
SpecXMaster Technical Report
Yutang Ge, Yaning Cui, Hanzheng Li +15
Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intel…
OmniScience: A Large-scale Multi-modal Dataset for Scientific Image Understanding
Haoyi Tao, Chaozheng Huang, Nan Wang +4
Multimodal Large Language Models demonstrate strong performance on natural image understanding, yet exhibit limited capability in interpreting scientific images, including but not…
RxnBench: A Multimodal Benchmark for Evaluating Large Language Models on Chemical Reaction Understanding from Scientific Literature
Hanzheng Li, Xi Fang, Yixuan Li +9
The integration of Multimodal Large Language Models (MLLMs) into chemistry promises to revolutionize scientific discovery, yet their ability to comprehend the dense, graphical lang…
Uni-Parser Technical Report
Xi Fang, Haoyi Tao, Shuwen Yang +8
This technical report introduces Uni-Parser, an industrial-grade document parsing engine tailored for scientific literature and patents, delivering high throughput, robust accuracy…
Reasoning-Enhanced Large Language Models for Molecular Property Prediction
Jiaxi Zhuang, Yaorui Shi, Jue Hou +8
Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and…
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Yongqi Jin, Jun-Jie Wang, Fanjie Xu +6
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretatio…
Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction Modeling
Lirong Wu, Junjie Wang, Zhifeng Gao +6
Organic reaction, the foundation of modern chemical industry, is crucial for new material development and drug discovery. However, deciphering reaction mechanisms and modeling mult…
MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs
Guojiang Zhao, Zixiang Lu, Yutang Ge +13
Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods most…
SynBridge: Bridging Reaction States via Discrete Flow for Bidirectional Reaction Prediction
Haitao Lin, Junjie Wang, Zhifeng Gao +5
The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pair…
Uni-AIMS: AI-Powered Microscopy Image Analysis
Yanhui Hong, Nan Wang, Zhiyi Xia +11
This paper presents a systematic solution for the intelligent recognition and automatic analysis of microscopy images. We developed a data engine that generates high-quality annota…
Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling
Shuqi Lu, Xiaohong Ji, Bohang Zhang +5
Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and mat…
Unified Cross-Scale 3D Generation and Understanding via Autoregressive Modeling
Shuqi Lu, Haowei Lin, Lin Yao +6
3D structure modeling is essential across scales, enabling applications from fluid simulation and 3D reconstruction to protein folding and molecular docking. Yet, despite shared 3D…
Strategic priorities for transformative progress in advancing biology with proteomics and artificial intelligence
Yingying Sun, Jun A, Zhiwei Liu +59
Artificial intelligence (AI) is transforming scientific research, including proteomics. Advances in mass spectrometry (MS)-based proteomics data quality, diversity, and scale, comb…
Intelligent System for Automated Molecular Patent Infringement Assessment
Yaorui Shi, Sihang Li, Taiyan Zhang +12
Automated drug discovery offers significant potential for accelerating the development of novel therapeutics by substituting labor-intensive human workflows with machine-driven pro…
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…
Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts
Fanjie Xu, Wentao Guo, Feng Wang +8
The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular stru…
Auto-resolving the atomic structure at van der Waals interfaces using a generative model
Wenqiang Huang, Yuchen Jin, Zhemin Li +12
The high-resolution visualization of atomic structures is significant for understanding the relationship between the microscopic configurations and macroscopic properties of materi…
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-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…