A photo of my cats

Xin (Allen) Wang

Ph.D. Student, Computational Biology & Bioinformatics
Yale University

I am a Ph.D. student in Computational Biology and Bioinformatics at Yale University, advised by Dr. Qingyu Chen. I also work with Dr. Carlos Oliver at Vanderbilt's Center for AI in Protein Dynamics.

I am building AI scientists for biology and medicine: agents that run the research loop themselves and improve along the way through recursive self-improvement (RSI). I also build bio foundation models for proteins and RNA, which give these AI scientists both biological knowledge and powerful tools to work with.

Before Yale, I earned an M.S. in Computer Science from Vanderbilt University, where I worked with Dr. Tyler Derr and Dr. Jens Meiler on data-centric machine learning for drug discovery, and a B.S. in Statistics and Data Science from UC Santa Barbara, where I worked with Dr. Eleanor Caves on computer vision for biological image analysis.

I'm looking for research internships for Summer 2027.

News

Selected Publications

NeurIPS 2026

BioBlobs: Unsupervised Discovery of Functional Substructures

Xin Wang, Kaiwen Shi, Carlos Oliver

Advances in Neural Information Processing Systems (NeurIPS), 2026

Preprint

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†,

Submitted to Nature, 2026 · † equal contribution

Preprint

AI Scientists in Health: Trustworthy Agentic AI for Scientific Inquiry

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

Submitted to Nature Biomedical Engineering, 2026

SDM 2026

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

NeurIPS 2024

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

Yunchao Liu†, Ha Dong†, Xin Wang†, Rocco Moretti, Yu Wang, Zhaoqian Su,

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

Talks

  • Benchmarking AI Agents for Addressing Scientific Challenges Across Scales Contributed Talk, AI Scientist Summer Workshop · Microsoft Research New England, Cambridge, MA · Aug 2026