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Curriculum Vitae - Yuyang Wu
Basics
| Name | Yuyang Wu |
| Label | Ph.D. Student |
| yuyangwu@andrew.cmu.edu | |
| Url | https://youngerwu.com |
| Summary | Ph.D. student in AI for Science at Carnegie Mellon University, advised by Olexandr Isayev. Research on self-evolving LLM agents, efficient reasoning, and trustworthy LLMs for chemistry and scientific discovery. |
Work
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2024.08 - Present Graduate Research Assistant
Carnegie Mellon University
Research on LLM reasoning, agents, and trustworthy AI for chemistry in the Isayev Lab.
- Led MolErr2Fix, a benchmark for LLM trustworthiness in chemistry (EMNLP 2025 Oral)
- Led ChemCost, a benchmark for evaluating LLM agents on chemical cost reasoning (NeurIPS 2026)
- Led CLORE, content-level trajectory optimization for efficient RL reasoning
- Co-led KARA, sliding-window KV cache compression for efficient reasoning LLM serving
- Created a multi-million-entry quantum chemistry dataset
- Collaborated with the CLAW group (CMU LTI), Pitt, and HKUST
Education
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2026.08 - 2030.05 Pittsburgh, PA
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2024.08 - 2026.05 Pittsburgh, PA
M.S.
Carnegie Mellon University, School of Computer Science
Automated Science
- Machine Learning
- Active Learning
- Bioinformatics
- Automated Experimentation
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2023.05 - 2023.07 Singapore
Visiting Scholar
National University of Singapore, School of Computing
Visiting Scholar
- Deep Learning
- Neural Networks
- Robotics
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2020.09 - 2024.06 Wuhan, China
B.S.
Huazhong Agricultural University
Zhang Zhidong Class - Advanced Class
- Deep Learning & Neural Network
- Database Systems
- Data Structures & Algorithms
Publications
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2026.09.25 Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
NeurIPS 2026
Y. Wu, Y. Huang, S. Shen, X. Wang, S. Zhang, Q. Xue, W. Liu, R. Gao, J. Ma, X. Zhang, O. Isayev
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2026.09.17 High-throughput physics-based enzyme engineering
bioRxiv preprint (under review)
X. Wang, X. Qiu, Y. Wu, T. Niu, S. Zhang, R. Gao, I. Cho, H. Tang, K. Hu, X. Lei, O. Isayev, J. Wang
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2026.08.01 MolecularCanvas: LLM-assisted Small-Molecule Drug Discovery via Structure-Guided Constraints
UIST 2026
H. Dong, R. Sheng, S. Zhang, Y. Sun, D. Wu, H. Chao, O. Isayev, H. Qu, Y. Wu† (co-corresponding author), Y. Lin
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2026.07.31 KGRxn-LLM: Knowledge Graph Enhanced Large Language Models for Molecular Reaction Reasoning
BioNLP 2026 (ACL Workshop)
W. Liu, Q. Xue, Y. Wu, O. Isayev, N. Miskov-Zivanov
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2026.07.27 VeriLLMed: Interactive Visual Debugging of Medical Large Language Models with Knowledge Graphs
IEEE VIS 2026
Y. Xiang, X. Mao, R. Sheng, Z. Chen, Z. Zang, Y. Wu, H. Zeng, H. Qu, Y. Sun, Y. Lin
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2026.05.21 CLORE: Content-Level Optimization for Reasoning Efficiency
arXiv preprint
Y. Wu, Q. Xue, G. Lu, W. Liu, Z. Wang, M. Li, O. Isayev
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2026.05.01 KARA: Efficient Reasoning LLM Serving via Sliding-Window KV Cache Compression
arXiv preprint
S. Han*, Y. Wu* (equal contribution), J. Yu, O. Isayev
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2025.12.02 Reasoning Path and Latent State Analysis for Multi-view Visual Spatial Reasoning: A Cognitive Science Perspective
ECCV 2026
Q. Xue, W. Liu, S. Wang, H. Wang, Y. Wu, W. Gao
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2025.08.20 MolErr2Fix: Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
EMNLP 2025 (Oral)
Y. Wu, J. Ye, S. Zhang, L. Dai, Y. Bisk, O. Isayev
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2024.09.01 Multiview Representation Learning for Identification of Novel Cancer Genes and Their Causative Biological Mechanisms
Briefings in Bioinformatics
J. Yang, H. Fu, F. Xue, M. Li, Y. Wu, Z. Yu, H. Luo, J. Gong, X. Niu, W. Zhang
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2023.09.01 HimGNN: A Novel Hierarchical Molecular Graph Representation Learning Framework for Property Prediction
Briefings in Bioinformatics
S. Han, H. Fu, Y. Wu, G. Zhao, Z. Song, F. Huang, Z. Zhang, S. Liu, W. Zhang
Skills
| Programming | |
| Python | |
| Golang | |
| C++ |
| Machine Learning | |
| PyTorch | |
| TensorFlow | |
| Scikit-learn |
| Data Science | |
| NumPy | |
| Pandas | |
| Matplotlib |
| Systems & Tools | |
| Linux/Unix | |
| Bash | |
| MySQL | |
| Git |
Awards
- 2025.11.01