Yuanqi Du

1. Scientific discovery in the age of artificial intelligence
   2023/08/02 by Hanchen Wang, Tianfan Fu, Yuanqi Du +32 · 89 citations
   Biochemistry, Genetics and Molecular Biology · Materials Science · #Cell Image Analysis Techniques #Genetics, Bioinformatics, and Biomedical Research #Machine Learning in Materials Science
2. Structure-based Drug Design with Equivariant Diffusion Models
   2022/10/24 by Arne Schneuing, Schneuing, Arne, Charles B. Harris +22 · 40 citations
   Computer Science · Medicine · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Monoclonal and Polyclonal Antibodies Research #Cancer-related gene regulation
3. Evaluating Large Language Models in Scientific Discovery
   2025/12/17 by Zhangde Song, Jieyu Lu, Song, Zhangde +109 · 18 voices · 2 citations
   Materials Science · Medicine · Social Sciences · #Machine Learning in Materials Science #Artificial Intelligence in Healthcare and Education #Computational and Text Analysis Methods
4. Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
   2023/07/17 by Xuan Zhang, Zhang, Xuan, Limei Wang +123 · 1 voice · 17 citations
   #cs.LG #physics.comp-ph
5. Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths
   2022/06/27 by Lars Holdijk, Yuanqi Du, Holdijk, Lars +9 · 9 citations
   Biochemistry, Genetics and Molecular Biology · Chemistry · #Biomolecules (q-bio.BM) #Chemical Physics (physics.chem-ph) #FOS: Biological sciences #FOS: Computer and information sciences #FOS: Physical sciences #Gene Regulatory Network Analysis #Machine Learning (cs.LG) #Mass Spectrometry Techniques and Applications #Receptor Mechanisms and Signaling
6. Aligning Large Language Models with Representation Editing: A Control Perspective
   2024/06/10 by Lingkai Kong, Kong, Lingkai, Haorui Wang +17 · 13 citations
   Computer Science · #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #FOS: Electrical engineering #Machine Learning (cs.LG) #Natural Language Processing Techniques #Systems and Control (eess.SY) #Topic Modeling #electronic engineering #information engineering
7. Audio-Driven Co-Speech Gesture Video Generation
   2022/12/05 by Xian Liu, Liu, Xian, Qianyi Wu +11 · 6 citations
   Engineering · Computer Science · #Human Motion and Animation #Human Pose and Action Recognition #Multimodal Machine Learning Applications
8. Efficient Evolutionary Search Over Chemical Space with Large Language Models
   2024/06/23 by Haorui Wang, Wang, Haorui, Marta Skreta +24 · 10 citations
   Computer Science · Biochemistry, Genetics and Molecular Biology · #Evolutionary Algorithms and Applications #Metaheuristic Optimization Algorithms Research #DNA and Biological Computing
9. Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
   2024/10/10 by Yuanqi Du, Du, Yuanqi, Michael Plainer +13 · 1 voice · 10 citations
   Decision Sciences · #Probabilistic and Robust Engineering Design
10. A Survey on Deep Graph Generation: Methods and Applications
    2022/03/13 by Yanqiao Zhu, Zhu, Yanqiao, Yuanqi Du +11 · 3 citations
    Computer Science · #Advanced Graph Neural Networks #FOS: Biological sciences #FOS: Computer and information sciences #Machine Learning (cs.LG) #Molecular Networks (q-bio.MN) #Social and Information Networks (cs.SI) #Text and Document Classification Technologies #Topic Modeling
11. No Trick, No Treat: Pursuits and Challenges Towards Simulation-free Training of Neural Samplers
    2025/02/10 by Jiajun He, He, Jiajun, Yuanqi Du +13 · 9 citations
    Computer Science · Medicine · #Neural Networks and Applications #Explainable Artificial Intelligence (XAI) #Artificial Intelligence in Healthcare and Education
12. A new perspective on building efficient and expressive 3D equivariant graph neural networks
    2023/04/07 by Weitao Du, Yuanqi Du, Du, Weitao +13 · 3 citations
    Computer Science · Materials Science · #Advanced Graph Neural Networks #Artificial Intelligence (cs.AI) #FOS: Computer and information sciences #Graph Theory and Algorithms #Machine Learning (cs.LG) #Machine Learning in Materials Science
13. Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
    2023/09/29 by Yanqiao Zhu, JeeHyun Hwang, Zhu, Yanqiao +23 · 2 citations
    Materials Science · Computer Science · Chemistry · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Various Chemistry Research Topics
14. LLM-Augmented Chemical Synthesis and Design Decision Programs
    2025/05/11 by Haorui Wang, Wang, Haorui, Jeff Guo +11 · 6 citations
    Materials Science · Computer Science · Environmental Science · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Chemistry and Chemical Engineering
15. Navigating Chemical Space with Latent Flows
    2024/05/07 by Guanghao Wei, Wei, Guanghao, Yining Huang +7 · 2 citations
    Decision Sciences · #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Machine Learning (cs.LG) #Scientific Computing and Data Management
16. FEAT: Free energy Estimators with Adaptive Transport
    2025/04/15 by Jiajun He, He, Jiajun, Yuanqi Du +12 · 1 voice · 4 citations
    Materials Science · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Machine Learning in Materials Science #Quantum many-body systems #cs.LG #physics.chem-ph #physics.comp-ph #stat.ML
17. Trust Region Constrained Measure Transport in Path Space for Stochastic Optimal Control and Inference
    2025/08/17 by Denis Blessing, Blessing, Denis, Julius Berner +11 · 8 citations
    Computer Science · Engineering · #Advanced Control Systems Optimization #FOS: Computer and information sciences #Machine Learning (cs.LG) #Stochastic Gradient Optimization Techniques
18. Generalized Flow Matching for Transition Dynamics Modeling
    2024/10/19 by Haibo Wang, Yuxuan Qiu, Wang, Haibo +7 · 1 voice · 1 citation
    Engineering · #Artificial Intelligence (cs.AI) #Biological Physics (physics.bio-ph) #Chemical Physics (physics.chem-ph) #FOS: Computer and information sciences #FOS: Physical sciences #Fluid Dynamics and Turbulent Flows #Machine Learning (cs.LG)
19. Graph Generative Pre-trained Transformer
    2025/01/02 by Yinkai Wang, Chen, Xiaohui, Jiaxing He +10 · 1 citation
    Computer Science · Health Professions · #Advanced Graph Neural Networks #Neural Networks and Applications #Artificial Intelligence in Healthcare
20. ATLAS: A Foundation Neural Sampler for Amorphous Materials
    2026/07/21 by Mouyang Cheng, Denis Blessing, Botao Yu +4
    #cond-mat.mtrl-sci #cs.LG #physics.comp-ph