5 citations · 26 across the 15 of their papers we have counts for
17 papers
Reinforcement learning amortizes transition-state physics into one-step flow models
Yunyang Li, Zechang Sun, Kuang Yu +3
Transition-state searches remain a major bottleneck in reaction discovery, as identifying valid saddle-point structures requires numerous expensive quantum-chemical calculations. G…
SurfDesign: Effective Protein Design on Molecular Surfaces
Fang Wu, Shuting Jin, Xiangru Tang +5
Protein function is largely determined by molecular surface geometry and physicochemical complementarity, yet most protein design methods condition only on backbone structure. We i…
Dispersion Loss Counteracts Embedding Condensation and Improves Generalization in Small Language Models
Chen Liu, Xingzhi Sun, Xi Xiao +8
Large language models (LLMs) achieve remarkable performance through ever-increasing parameter counts, but scaling incurs steep computational costs. To better understand LLM scaling…
AI Scientists for Building Virtual-Cell Models
Xiangru Tang, Zhuoyun Yu, Jiapeng Chen +12
Autonomous agents, from virtual laboratories to biological data-analysis agents and co-scientists, have begun to turn scientific goals into hypotheses. Whether they can go further…
STAGED: A Multi-Agent Neural Network for Learning Cellular Interaction Dynamics
Joao F. Rocha, Ke Xu, Xingzhi Sun +6
The advent of single-cell technology has significantly improved our understanding of cellular states and subpopulations in various tissues under normal and diseased conditions by e…
Med-PRM: Medical Reasoning Models with Stepwise, Guideline-verified Process Rewards
Jaehoon Yun, Jiwoong Sohn, Jungwoo Park +9
Large language models have shown promise in clinical decision making, but current approaches struggle to localize and correct errors at specific steps of the reasoning process. Thi…
Advancing AI Research Assistants with Expert-Involved Learning
Tianyu Liu, Simeng Han, Hanchen Wang +27
Large language models (LLMs) and large multimodal models (LMMs) promise to accelerate biomedical discovery, yet their reliability remains unclear. We introduce ARIEL (AI Research A…
MedicalAgentsBench for Complex Medical Reasoning: Comparing Internalized Reasoning Models versus Externalized Agent-based Frameworks
Yanjun Shao, Xiangru Tang, Jiwoong Sohn +10
Complex medical reasoning requires integrating heterogeneous clinical evidence across multiple inference steps. Large language models (LLMs) now approach this through two routes: i…
ChemAgent: Self-updating Library in Large Language Models Improves Chemical Reasoning
Xiangru Tang, Tianyu Hu, Muyang Ye +9
Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large langu…
ChemSafetyBench: Benchmarking LLM Safety on Chemistry Domain
Haochen Zhao, Xiangru Tang, Ziran Yang +8
The advancement and extensive application of large language models (LLMs) have been remarkable, including their use in scientific research assistance. However, these models often g…
D-Flow: Multi-modality Flow Matching for D-peptide Design
Fang Wu, Shuting Jin, Xiangru Tang +3
Among these, D-peptides are resistant to proteolysis, exhibit greater in vivo stability, and are easier to synthesize. Despite advances in deep learning for peptide discovery, the…
Step-Back Profiling: Distilling User History for Personalized Scientific Writing
Xiangru Tang, Xingyao Zhang, Yanjun Shao +6
Large language models (LLM) excel at a variety of natural language processing tasks, yet they struggle to generate personalized content for individuals, particularly in real-world…
MIMIR: A Streamlined Platform for Personalized Agent Tuning in Domain Expertise
Chunyuan Deng, Xiangru Tang, Yilun Zhao +5
Recently, large language models (LLMs) have evolved into interactive agents, proficient in planning, tool use, and task execution across a wide variety of tasks. However, without s…
ChatCell: Facilitating Single-Cell Analysis with Natural Language
Yin Fang, Kangwei Liu, Ningyu Zhang +7
As Large Language Models (LLMs) rapidly evolve, their influence in science is becoming increasingly prominent. The emerging capabilities of LLMs in task generalization and free-for…
A Survey of Generative AI for de novo Drug Design: New Frontiers in Molecule and Protein Generation
Xiangru Tang, Howard Dai, Elizabeth Knight +4
Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative mod…
Struc-Bench: Are Large Language Models Really Good at Generating Complex Structured Data?
Xiangru Tang, Yiming Zong, Jason Phang +4
Despite the remarkable capabilities of Large Language Models (LLMs) like GPT-4, producing complex, structured tabular data remains challenging. Our study assesses LLMs' proficiency…
BioCoder: A Benchmark for Bioinformatics Code Generation with Large Language Models
Xiangru Tang, Bill Qian, Rick Gao +3
Pre-trained large language models (LLMs) have significantly improved code generation. As these models scale up, there is an increasing need for the output to handle more intricate…