16 papers
Accurate, Interdisciplinary and Transparent Structure-property Understanding with Deep Native Structural Reasoning
Chen Tang, Yizhou Wang, Jianyu Wu +26
Structure-property relationships are foundational to biology, chemistry and materials science, where function, reactivity and physical response emerge from spatial, chemical and pe…
Benchmarking virtual cell models for in-the-wild perturbation response
Xinjie Mao, Songming Zhang, Qianhong Wen +10
Virtual cell (VC) models aim to predict cellular responses to any perturbations in silico and have emerged as a promising approach for drug discovery and precision medicine. Yet, a…
AblateCell: A Reproduce-then-Ablate Agent for Virtual Cell Repositories
Xue Xia, Chengkai Yao, Mingyu Tsoi +10
Systematic ablations are essential to attribute performance gains in AI Virtual Cells, yet they are rarely performed because biological repositories are under-standardized and tigh…
Lost in Tokenization: Context as the Key to Unlocking Biomolecular Understanding in Scientific LLMs
Kai Zhuang, Jiawei Zhang, Yumou Liu +10
Scientific Large Language Models (Sci-LLMs) have emerged as a promising frontier for accelerating biological discovery. However, these models face a fundamental challenge when proc…
SketchAgent: Generating Structured Diagrams from Hand-Drawn Sketches
Cheng Tan, Qi Chen, Jingxuan Wei +6
Hand-drawn sketches are a natural and efficient medium for capturing and conveying ideas. Despite significant advancements in controllable natural image generation, translating fre…
Protein-SE(3): Benchmarking SE(3)-based Generative Models for Protein Structure Design
Lang Yu, Zhangyang Gao, Cheng Tan +3
SE(3)-based generative models have shown great promise in protein geometry modeling and effective structure design. However, the field currently lacks a modularized benchmark to en…