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 in the Department of Biomedical Informatics & Data Science. I also work with Dr. Carlos Oliver at Vanderbilt's Center for AI in Protein Dynamics.

My research builds AI systems for scientific discovery: agents for data-driven discovery, protein and RNA language models, generative models for biomolecular design, and rigorous evaluation of AI agents on real scientific tasks.

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.

Research Interests

  • AI agents for scientific discovery

    Agents for data-driven discovery, and rigorous evaluation of AI agents on real scientific tasks.

  • Protein & RNA language models

    Learning representations of biomolecules from sequence and structure.

  • Biomolecular design

    Generative models, including diffusion language models, for designing and optimizing biomolecules.

News

Selected Publications

All publications
NeurIPS 2026

BioBlobs: Unsupervised Discovery of Functional Substructures for Protein Function Prediction

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