Yanqiao ZHU

CS PhD Candidate at UCLA / Large Language Models / LLM Agents / AI for Scientific Discovery / Quantitative Trading

Selected Publications

11,167 Citations
32 h-index
39 i10-index
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COLM 2026

RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning

Yanqiao Zhu*, Jingru Gan*, Xiaoqi Sun, Fang Sun, Yidan Shi, Md Mofijul Islam, Chao Shang, Wenhao Gao, Connor W. Coley, Yizhou Sun, Wei Wang

AI for Chemistry LLM Agents Reinforcement Learning
Paper Model Poster Code Reviews bibTeX
NeurIPS 2025

Symmetry-Preserving Conformer Ensemble Networks for Molecular Representation Learning

Yanqiao Zhu*, Yidan Shi*, Yuanzhou Chen, Fang Sun, Yizhou Sun, Wei Wang

AI for Chemistry Representation Learning
Paper Slides Poster Code Reviews bibTeX
ICML 2024

SciBench: Evaluating College-Level Scientific Problem-Solving Abilities of Large Language Models

Xiaoxuan Wang*, Ziniu Hu*, Pan Lu*, Yanqiao Zhu*, Jieyu Zhang, Satyen Subramaniam, Arjun R. Loomba, Shichang Zhang, Yizhou Sun, Wei Wang

Benchmarks AI for Science LLM Reasoning
Paper Data Press Reviews bibTeX
ICLR 2024

Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks

Yanqiao Zhu, Jeehyun Hwang, Keir Adams, Zhen Liu, Bozhao Nan, Brock Anton Stenfors, Yuanqi Du, Jatin Chauhan, Olaf Wiest, Olexandr Isayev, Connor W. Coley, Yizhou Sun, Wei Wang

Benchmarks AI for Chemistry Representation Learning
Paper Slides Poster Code Reviews bibTeX
J. Chem. Inf. Model. 2024

Molecular Contrastive Pretraining with Collaborative Featurizations

Yanqiao Zhu*, Dingshuo Chen*, Yuanqi Du*, Yingze Wang, Qiang Liu, Shu Wu

AI for Chemistry Pretraining Representation Learning
Paper Code bibTeX
NeurIPS 2023

Uncovering Neural Scaling Laws in Molecular Representation Learning

Dingshuo Chen*, Yanqiao Zhu*, Jieyu Zhang, Yuanqi Du, Zhixun Li, Qiang Liu, Shu Wu, Liang Wang

AI for Chemistry Pretraining Representation Learning
Paper Poster Code Reviews bibTeX
IJCAI 2023

A Systematic Survey of Chemical Pre-trained Models

Jun Xia*, Yanqiao Zhu*, Yuanqi Du*, Stan Z. Li

Survey AI for Chemistry Pretraining
Paper bibTeX
IEEE Trans. Knowl. Data Eng. 2023

Latent Structure Mining with Contrastive Modality Fusion for Multimedia Recommendation

Jinghao Zhang, Yanqiao Zhu, Qiang Liu, Mengqi Zhang, Shu Wu, Liang Wang

Recommender Systems Graph Learning Multimodal Learning
Paper Code bibTeX
IEEE Trans. Med. Imaging 2023

BrainGB: A Benchmark for Brain Network Analysis with Graph Neural Networks

Hejie Cui, Wei Dai, Yanqiao Zhu, Xuan Kan, Antonio Aodong Chen Gu, Joshua Lukemire, Liang Zhan, Lifang He, Ying Guo, Carl Yang

Benchmarks AI for Healthcare Graph Learning
Paper Website Code bibTeX
LoG 2022

A Survey on Deep Graph Generation: Methods and Applications

Yanqiao Zhu*, Yuanqi Du*, Yinkai Wang*, Yichen Xu, Jieyu Zhang, Qiang Liu, Shu Wu

Survey Graph Learning Generative Models
Paper Poster Reviews bibTeX
MICCAI 2022 Oral

Interpretable Graph Neural Networks for Connectome-Based Brain Disorder Analysis

Hejie Cui, Wei Dai, Yanqiao Zhu, Xiaoxiao Li, Lifang He, Carl Yang

AI for Healthcare Graph Learning Interpretability
Paper Code Poster Video bibTeX
ACMMM 2021 Oral

Mining Latent Structures for Multimedia Recommendation

Jinghao Zhang*, Yanqiao Zhu*, Qiang Liu, Shu Wu, Shuhui Wang, Liang Wang

Recommender Systems Graph Learning Multimodal Learning
Paper Code Slides bibTeX