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Yann LeCun· @ylecun · X·· 2025-06-22
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SandboxAQ 开源 SAIR 数据集,包含超500万个蛋白质-配体3D结构及结合亲和力标注,为目前最大规模开源结合亲和力数据集。基于NVIDIA DGX Cloud构建,现已在Google Cloud公开可用,旨在为药物发现AI模型提供训练与评估数据。

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Awesome new dataset from @SandboxAQ

引用SandboxAQ@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
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来源:Yann LeCun · x.com