标准化生命科学训练与评测数据

生物 AI 权威评测基准与训练数据集

汇集驱动现代生物 AI 基础模型的标准化评估语料库、分子结合亲和力数据库及单细胞图谱。

Drug Discovery & Docking19,443 Complexes · 48 GB

PDBbind-cn Benchmark (v2020/v2024)

The standard curated collection of experimentally measured binding affinity data (Kd, Ki, IC50) for biomolecular complexes in the Protein Data Bank.

数据格式: PDB, Mol2, SDF主流对比基线模型: DiffDock, EquiBind, Glide, GNINA
Protein Structure120 Blind Targets

CASP15 & CASP16 Target Corpora

The gold-standard biennial Critical Assessment of Structure Prediction targets evaluating blind single-chain, multimer, and protein-ligand predictions.

数据格式: FASTA, mmCIF, PDB主流对比基线模型: AlphaFold 3, RoseTTAFold All-Atom, ESM-3
Cheminformatics700k+ Molecules across 17 Datasets

MoleculeNet Benchmark Suite

Comprehensive benchmark suite for molecular machine learning across quantum mechanics, physical chemistry, biophysics, and physiology.

数据格式: CSV, SDF, SMILES主流对比基线模型: Chemprop, MoLFormer, DeepChem
Single-Cell & Spatial42M+ Cells across 35 Organs

Human Cell Atlas (HCA) Data Portal

Global collaborative effort mapping all human cell types with single-cell RNA sequencing, ATAC-seq, and spatial transcriptomics.

数据格式: h5ad, Loom, Seurat RDS主流对比基线模型: scGPT, Geneformer, scvi-tools, scArches
Multiple Sequence Alignments65M Families · 2.2 Billion Sequences (560 GB)

Big Fantastic Database (BFD)

Massive reference database combining UniProt and environmental metagenomic assemblies, foundational for deep MSA searches in AlphaFold and OpenFold.

数据格式: HMM, FASTA, MMseqs2主流对比基线模型: AlphaFold 2, OpenFold, ColabFold
Virtual Screening5.5 Billion Synthesizable Compounds

ZINC20 & Enamine REAL Combinatorial Library

The largest commercially accessible virtual screening library for ultra-large library docking and generative lead identification.

数据格式: SMILES, 3D SDF主流对比基线模型: DiffDock, AutoDock Vina, Schrödinger Glide