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Guolin Ke — most-cited papers & profile · AI for Science
← authors
·
overview
Guolin Ke
22
papers ·
97
citations ·
24
h-index
Beijing University of Technology
Google Scholar ↗
Semantic Scholar ↗
OpenAlex ↗
Most-cited papers
Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets
2022 · 25 citations
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?
2023 · 22 citations
Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction
2023 · 12 citations
DPA-2: a large atomic model as a multi-task learner
2023 · 8 citations
Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction
2024 · 7 citations
Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation?
2023 · 6 citations
Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+
2023 · 6 citations
Intelligent System for Automated Molecular Patent Infringement Assessment
2024 · 3 citations
SciLitLLM: How to Adapt LLMs for Scientific Literature Understanding
2024 · 2 citations
3D Molecular Generation via Virtual Dynamics
2023 · 2 citations
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
2025 · 1 citations
Unified Cross-Scale 3D Generation and Understanding via Autoregressive Modeling
2025 · 1 citations
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
2023 · 1 citations
ProtoCycle: Reflective Tool-Augmented Planning for Text-Guided Protein Design
2026
Bohrium + SciMaster: Building the Infrastructure and Ecosystem for Agentic Science at Scale
2025
Top co-authors
Linfeng Zhang
· 8
Zhifeng Gao
· 7
Hang Zheng
· 5
Weinan E
· 5
Di He
· 4
Gengmo Zhou
· 3
Guojiang Zhao
· 3
Shuqi Lu
· 3
Xiaohong Ji
· 3
Chang Liu
· 2
Hengxing Cai
· 2
Hongshuai Wang
· 2
Topics
Chemistry
Drug Discovery
Materials
Protein Science
Physics ML
Medical AI
cs.CL
cs.IR
Genomics