Yann LeCun· @ylecun · X·· 2025-06-20
AI 导读
SandboxAQ 发布开源数据集 SAIR(Structurally Augmented IC50 Repository),收录逾 500 万个共折叠蛋白质-配体 3D 结构及结合亲和力数据,为目前规模最大的开源结合亲和力数据集。数据由大型定量模型生成,旨在为药物发现 AI 模型提供高质量训练数据,弥合分子结构与药效预测间的鸿沟。该数据集基于 NVIDIA DGX Cloud 构建,现已在 Google Cloud Platform 公开发布,供全球研究人员下载使用。
正文 · 原文
Awesome new dataset from @SandboxAQ
Today we’re releasing SAIR, the Structurally Augmented IC50 Repository. SAIR is the Largest Open-Sourced Binding Affinity Dataset with Cofolded 3D Structures. It includes more than 5 million protein-ligand structures, generated using our Large Quantitative Models and labeled with binding affinity data. By providing this unprecedented scale of structure-activity data, we aim to enable researchers to train and evaluate new AI models for drug discovery, bridging the historical gap between molecular structures and drug potency prediction. The SAIR dataset was created using the @nvidia DGX Cloud and is now publicly available on the @Google Cloud Platform. Access and build with SAIR today! 📰Read the Press Release: https://www.reuters.com/business/healthcare-pharmaceuticals/nvidia-backed-ai-startup-sandboxaq-creates-new-data-speed-up-drug-discovery-2025-06-18/ 📥Learn More and Download the Dataset at https://www.sandboxaq.com/sair #DrugDiscovery #LQMs #SAIR #AIforScience #SandboxAQ在 X 查看被引用的帖子
来源:Yann LeCun · x.com