Publications

BioBlobs: Unsupervised Discovery of Functional Substructures for Protein Function Prediction

Xin Wang, Kaiwen Shi, Carlos Oliver

Advances in Neural Information Processing Systems (NeurIPS), 2026

• arXiv
• Code

Scaffold-Aware Generative Augmentation and Reranking for Enhanced Virtual Screening

Xin Wang, Yu Wang, Yunchao Liu, Jens Meiler, Tyler Derr

SIAM International Conference on Data Mining (SDM), 2026

• arXiv
• Code

Benchmarking AI Agents for Addressing Scientific Challenges Across Scales

Tianyu Liu^†, Xin Wang^†, Antonia Panescu^†, Lisa Xinyi Chen^†, Wenxin Long^†, Xinyu Wei^†, Yueqian Jing^†, Ziyao Zeng^†, +25 more

Submitted to Nature, 2026 · † equal contribution

• arXiv
• Project
• Code
• Dataset

AI Scientists in Health: Trustworthy Agentic AI for Scientific Inquiry

Qingyu Chen, Xin Wang, Rong Zhou, Hyunjae Kim, Shuai Wang, Wenjun Zhao, +11 more

Submitted to Nature Biomedical Engineering, 2026

• SSRN

Validation and Analysis of 12,000 AI-driven CAR-T Designs in the Bits to Binders Competitions

Clayton W. Kosonocky, Alex M. Abel, Aaron L. Feller, Amanda E. Cifuentes Rieffer, Phillip R. Woolley, Jakub Lála, Daryl R. Barth, Tynan Gardner, Bits to Binders Competitors, +4 more

bioRxiv, 2026

Consortium author (Bits to Binders Competitors)

• bioRxiv

WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking

Yunchao Liu^†, Ha Dong^†, Xin Wang^†, Rocco Moretti, Yu Wang, Zhaoqian Su, +5 more

Advances in Neural Information Processing Systems 37, Datasets and Benchmarks Track (NeurIPS), 2024 · † equal contribution

• Paper
• arXiv
• Website
• Code
• PyPI

Topology-aware Retrieval Augmentation for Text Generation

Yu Wang, Nedim Lipka, Ruiyi Zhang, Alexa Siu, Yuying Zhao, Bo Ni, Xin Wang, +2 more

ACM International Conference on Information and Knowledge Management (CIKM), 2024

• Paper
• arXiv