Publications

Computer-Aided Drug Design (CADD) †Equal contribution. *Corresponding author.

Guiding Denoising Diffusion
Guiding Denoising Diffusion Models for Structure-based Drug Design via Machine-learned Interatomic Potentials

Yiyan Liao†, Amin Tavakoli†, Yu Zhang, Anima Anandkumar*

The 2nd Workshop on Simulations for Biology and Chemistry, 2026

Molexar
Molexar: A Unified Multimodal Molecular Foundation Model for Drug Design

Haoyu Lin†, Yiyan Liao†, Jinmei Pan, Xinliao Ling, Luhua Lai*, Jianfeng Pei*

arXiv, 2026

MGTbind
MGTbind: a comprehensive database of molecular glue ternary interactome

Jintao Zhu†, Yiyan Liao†, Haoyu Lin†, ..., Luhua Lai*, Jianfeng Pei* [Show All]

Nucleic Acids Research, 2026

Benchmarking Cofolding
Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction

Yiyan Liao†, Jintao Zhu†*, Juan Xie, Luhua Lai*, Jianfeng Pei*

Journal of Chemical Information and Modeling, 2025

Large Language Models (LLMs) †Equal contribution. *Corresponding author.

ScholarSearch
ScholarSearch: Benchmarking Scholar Searching Ability of LLMs

Junting Zhou†, Wang Li†, Yiyan Liao†, ..., Yuhan Wu*, Tong Yang* [Show All]

arXiv, 2025

SciDA
SciDA: Scientific Dynamic Assessor of LLMs

Junting Zhou†, Tingjia Miao†, Yiyan Liao, ..., Yitao Liang*, Tong Yang*, Wenhao Huang*, Ge Zhang* [Show All]

arXiv, 2025

SuperGPQA
SuperGPQA: Scaling LLM Evaluation across 285 Graduate Disciplines

M-A-P Team, Xinrun Du, Yifan Yao, Kaijing Ma, ..., Yiyan Liao, ..., Jiaheng Liu*, Qunshu Lin*, Wenhao Huang*, Ge Zhang* [Show All]

NeurIPS Datasets and Benchmarks Track, 2025