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Materials & Chemistry Datasets

# Awesome Materials & Chemistry Datasets

A curated list of the most useful datasets in materials science and chemistry for training machine learning and AI foundation models. This includes experimental, computational, and literature-mined datasets—prioritizing open-access resources and community contributions.

This project aims to: - Catalog the best datasets by domain, type, quality, and size - Support reproducible research in AI for chemistry and materials - Provide a community-driven resource with contributions from researchers and developers

Table of Contents

Contributing

Want to add a new dataset or improve metadata?

  1. Fork the repository
  2. Edit the appropriate dataset list or add a new entry
  3. Submit a pull request with a brief description and download link OR
  4. Submit as an issue

Datasets

Computational Datasets

Dataset Domain Size Type Format License Access
MSR-ACC/TAE25 Small molecules 77k CCSD(T)/CBS atomization energies Computational JSON CDLA 2.0 Open
OMat24 (Meta) Inorganic crystals 110M DFT entries Computational JSON/HDF5 CC BY 4.0 Open
OMol25 (Meta) Molecular chemistry 100M+ DFT calculations Computational LMDB CC BY 4.0 Open
Materials Project (LBL) Inorganic crystals 500k+ compounds Computational JSON/API CC BY 4.0 Open
Open Catalyst 2020 (OC20) Catalysis (surfaces) 1.2M relaxations Computational JSON/HDF5 CC BY 4.0 Open
AFLOW Inorganic materials 3.5M materials Computational REST API Open Open
OQMD Inorganic solids 1M+ compounds Computational SQL/CSV Open Open
JARVIS-DFT (NIST) 3D/2D materials 40k+ entries Computational JSON/API Open Open
Carolina Materials DB Hypothetical crystals 214k structures Computational JSON CC BY 4.0 Open
NOMAD Various DFT/MD >19M calculations Computational JSON CC BY 4.0 Open
MatPES DFT Potential Energy Surfaces ~400,000 structures from 300K MD simulations Computational JSON Open
Vector-QM24 Small organic and inorganic molecules 836k conformational isomers Computational JSON Placeholder Open
AIMNet2 Dataset Non-metallic compounds 20M hybrid DFT calculations Computational JSON Open Open
RDB7 Barrier height and enthalpy for small organic reactions 12k CCSD(T)-F12 calculations Computational CSV Open Open
RDB19-Rad ΔG of activation and of reaction for organic reactions in 40 common solvents 5.6k DFT + COSMO-RS calculations Computational CSV Open Open
QCML Small molecules consisting of up to 8 heavy atoms 14.7B Semi-empirical + 33.5M DFT calculations Computational TFDS CC BY-NC 4.0 Open
QM9 Small organic molecules 134k molecules with quantum properties Experimental SDF/CSV CC BY 4.0 Open
QM7/QM7b Small molecules 7k molecules with atomization energies Experimental SDF/CSV CC BY 4.0 Open
QMugs Drug-like molecules 665 k mol / 2 M conf Computational HDF5 CC BY 4.0 Open
C2DB 2-D materials ~4 000 entries Computational JSON/API CC BY 4.0 Open
ANI-1x / 1ccx Small organic mol 5 M (DFT) + 0.5 M (CCSD) Computational HDF5 CC BY-NC 4.0 Open
CoRE MOF 2019 Metal-organic frameworks 14 763 structures Computational CIF/JSON CC BY 4.0 Open
QMOF Database Metal-organic frameworks 20k+ structures (DFT) Computational CIF/JSON CC BY 4.0 Open
Catalysis-Hub Surface reactions >100 k energies Computational JSON/API CC BY 4.0 Open
ODAC23 MOF + COâ‚‚/Hâ‚‚O adsorption 38 M DFT calcs Computational HDF5 CC BY 4.0 Open
MOFX-DB Gas adsorption in MOFs 3 M isotherm pts Computational CSV/HDF5 CC BY 4.0 Open
LeMat-Bulk Inorganic materials (bulk) 6.7M structures (5.9M materials) Computational HuggingFace Dataset CC BY 4.0 Open
LeMat-Traj Inorganic materials (trajectories) 113M structures Computational HuggingFace Dataset CC BY 4.0 Open
NeurIPS Open Polymer Prediction 2025 Polymers ~1,500 test polymers with MD-derived properties Computational CSV Open Open
Carbon Data Carbon materials 22.9M atoms, 546 trajectories Computational EXTXYZ Open Open
MSR-ACC/TAE25 Small molecules (up to Ar) 76,879 total atomization energies Computational HDF5/CSV Open Open
DFT Solvation Energy Dataset Small molecules 651,290 solvation energies in 5 solvents Computational CSV/JSON Open Open
MD Simulated Monomer Properties Small molecules 410 molecules with thermodynamic properties Computational CSV/JSON Open Open
Multimodal Spectroscopic Dataset Molecular spectroscopy 790k molecules with simulated spectra Computational HDF5/JSON Open Open
PubChemQCR Small molecules (relaxation) 3.5M trajectories / 300M conformations Computational HuggingFace Dataset Apache-2.0 Open

Experimental Datasets

Dataset Domain Size Type Format License Access
Crystallography Open Database (COD) Crystal structures ~525k entries Experimental CIF/SMILES CC0 1.0 Open
NIST ICSD (subset) Inorganic structures ~290k structures Experimental CIF Proprietary Restricted
CSD (Cambridge) Organic crystals ~1.3M structures Experimental CIF Proprietary Restricted
opXRD Crystal structures 92552 (2179 labeled) Experimental JSON CC BY 4.0 Open
MDR SuperCon Superconductivity legacy superconductor database w/ material composition, structure, properties, and processes Mixed CC BY 4.0 Open
ChEMBL Bioactive molecules 2.3M+ compounds with bioactivity data Experimental JSON/SDF CC BY-SA 3.0 Open
MoleculeNet Molecular properties 700k+ compounds across 17 datasets Mixed CSV/SDF Various Open
ESOL Aqueous solubility 1,128 compounds with solubility data Experimental CSV Open Open
FreeSolv Hydration free energy 643 molecules with experimental data Experimental CSV CC BY 4.0 Open
Lipophilicity Octanol/water distribution 4,200 compounds with logD values Experimental CSV Open Open
PCBA Bioassay screening 400k+ compounds, 128 bioassays Experimental CSV Open Open
HIV Antiviral screening 41k compounds with HIV inhibition data Experimental CSV Open Open
BACE Beta-secretase inhibitors 1,522 compounds with IC50 data Experimental CSV Open Open
BBBP Blood-brain barrier permeability 2,053 compounds with permeability data Experimental CSV Open Open
Tox21 Toxicity screening 8k compounds, 12 toxicity targets Experimental CSV Open Open
ToxCast High-throughput toxicity 8k compounds, 600+ assays Experimental CSV Open Open
SIDER Drug side effects 1,427 drugs with adverse reactions Experimental CSV Open Open
ClinTox Clinical trial toxicity 1,491 compounds with FDA approval status Experimental CSV Open Open
PDBbind Protein-ligand binding 19k complexes with binding affinities Experimental PDB/SDF Open Open
BindingDB Protein-ligand binding 2.8M+ binding data points Experimental CSV/SDF CC BY 4.0 Open
ProtBENCH Drug-target interactions Protein family-specific datasets Experimental CSV GPL-3.0 Open
PDBench Protein sequence design 595 protein structures, 40 architectures Experimental PDB MIT Open
PDB-Struct Structure-based protein design Comprehensive protein design benchmark Experimental PDB Open Open
HTEM-DB Thin-film composition libraries 140 k+ samples Experimental JSON/API CC0 Open
OCx24 Electrocatalyst inks 572 samples (+DFT) Experimental CSV CC BY 4.0 Open
Polymer Genome Polymers 20 k polymers Experimental + Comp CSV/JSON CC BY 4.0 Open
CoRE MOF 2024 Metal-organic frameworks 40k+ experimental MOFs Experimental CIF Open Open
SAIR Protein-ligand binding 1M+ complexes, 5.2M structures, 2.5TB Experimental 3D/CSV CC BY-NC-SA 4.0 Open
Anion Solvation DB Anion solvation ~26k properties Mixed CSV CC BY 4.0 Open
BigSolDB Organic molecule solubility ~54k exp. values Experimental CSV CC BY 4.0 Open

LLM Training Datasets

Dataset Domain Size Type Format License Access
ChemPile Chemistry 75B+ tokens LLM Training Mixed Open Open
SmolInstruct Small molecules 3.3M samples LLM Training JSON CC BY 4.0 Open
CAMEL Chemistry 20K problem-solution pairs LLM Training JSON Open Open
ChemNLP Chemistry Extensive, many combined datasets LLM Training JSON Open Open
ChemQA Chemistry Multimodal QA dataset LLM Training JSON Open Open
ChemLLMBench Chemistry 8 chemistry tasks benchmark LLM Training JSON Open Open
ChemistryQA Chemistry 4,500 questions across 200 topics LLM Training JSON Open Open
MaScQA Materials Science 640 QA pairs LLM Training XLSX Open Open
SciCode Research Coding in Physics, Math, Material Science, Biology, and Chemistry 338 subproblems LLM Training JSON Open Open
ChemData 700K Chemistry (9 core tasks) 730K Q-A instruction pairs LLM Training JSON CC BY-NC 4.0 Open
MatSci-Instruct (HoneyBee) Materials science ≈55K verified instructions LLM Training JSON CC BY 4.0 Open
MoleculeQA Molecular properties & safety 62K multiple-choice QA pairs LLM Training JSON MIT Open
BioInstruct 25K Biomedical / biochemistry 25K GPT-4 generated instructions LLM Training JSON MIT Open
Lab-Bench Biology 2,400+ questions for biology agents LLM Training JSON Open Open
ChemBench 4K Chemistry competency benchmark 4,100 single-choice questions LLM Training JSON CC BY-NC 4.0 Open
GPQA Diamond Biology, Physics, Chemistry 448 multiple-choice questions LLM Training JSON Open Open
SciAssess Scientific literature analysis Benchmark for LLMs in science LLM Training JSON Open Open
ZINC20-ML Drug-like molecules (SMILES) ≈1B molecules LLM Training SMILES ZINC License Open
PMC Open Access Subset Biomedical full-text 3.4M+ articles LLM Training XML Various CC Open
MatScholar Task-Schema QA (MatSci-NLP) Materials science (7 NLP tasks) Tens of thousands of examples LLM Training JSON CC BY 4.0 Open
Mol-Instructions Chemistry molecular, protein, and biochemical instructions LLM Training HuggingFace Dataset Open Open
USPTO-LLM Chemical reactions 247K reactions LLM Training JSON/Graph CC BY 4.0 Open
ChemRxivQuest Chem literature QA 970 QA pairs LLM Training JSON CC BY 4.0 Open
USPTO-Lowe Patent reactions 1.8 M reactions Literature-mined RXN/SMILES CC BY 4.0 Open
MolTextNet Small molecules with text 2.5M molecule-text pairs LLM Training HuggingFace Dataset Open Open
MolOpt-Instructions Molecule optimization 1.18M instruction-based optimization tasks LLM Training HuggingFace Dataset Open Open
TextEdge Crystal properties Crystal text descriptions with properties LLM Training JSON Open Open
LAMBench-TrainingSet-v1 Materials structures 19.8M structures for Large Atom Models LLM Training Various Open Open
LLM4Mat Materials property prediction 1.9M crystal structures, 45 properties, 3 modalities LLM Training Various Open Open
LLM-EO Transition metal complexes / Optimization 1.37M TMC space explored LLM Training GitHub Apache-2.0 Open
Flavor Analysis and Recognition Transformer Molecular taste prediction Multi-class taste classification dataset LLM Training SMILES/JSON Open Open
SCQA (Solar Cell QA) Solar cells 47K QA pairs LLM Training JSON Open Open

Literature-mined & Text Datasets

Dataset Domain Size Type Format License Access
PubChem Molecules & data 119M compounds Literature SMILES/SDF Public Domain Open
Open Reaction Database (ORD) Synthetic reactions ~1M reactions Experimental/Lit JSON CC BY 4.0 Open
PatCID (IBM) Chemical image data 81M images / 13M mols Literature PNG/SMILES Open Open
MatScholar NLP corpus (materials) 5M+ abstracts Literature JSON/Graph Open Open
MatSciKB Materials science KB 38.5k entries (20k papers, 3.6k Wikipedia, 1.9k textbooks, 10.5k datasets) Literature Structured text Open Open

Physics & Engineering (PDE, CFD) Datasets

Dataset Domain Size Type Format License Access
PDEBench PDE solving / Scientific ML Multiple datasets Benchmark / Simulation HDF5/PyTorch Apache-2.0 Open
BLASTNet Fluid mechanics / Reacting flows 17 TB Simulation / CFD HDF5/NPY Open Open
Johns Hopkins Turbulence DB (JHTDB) DNS/LES turbulence (9 canonical flows) ≈ 350 TB Simulation Web API / HDF5 cutouts Public Domain Open
Airfoil CFD 2k 1,830 airfoils × 25 AoA × 3 Re ~6 GB (250 k cases) Simulation HDF5 CC BY 4.0 Open
PDEArena (collection) 2-D Navier–Stokes, Shallow-Water, 3-D Maxwell ≈ 100 GB (4 datasets) Simulation Torch / HDF5 MIT Open
WeatherBench 2 Global weather reanalysis (ERA5, 1979-2023) ≈ 5 TB Reanalysis NetCDF/Zarr MIT Open
UT Austin Channel-DNS Suite Incompressible channel flow Reτ 180 – 5200 ≈ 10 TB Simulation Binary / ASCII Research-Free Open
Compressible TPC DNS DB Compressible channel flow (25 M, Reτ*) ~2 GB Simulation TXT tables CC BY 4.0 Open
Curated RANS ↔ DNS Dataset 29 geometries, 4 RANS models w/ DNS/LES labels 1.1 GB Simulation HDF5/CSV CC BY 4.0 Open
NASA Common Research Model (CRM) Aircraft CRM geom. + wind-tunnel & CFD results Multi-GB Mixed (Exp + Sim) CAD / CSV / Tecplot NASA PDL Open
Darcy-Flow (FNO) 2-D porous-media pressure fields (∇·k∇u = f) ≈ 1 GB (10 k samples) Simulation HDF5 Apache-2.0 Open

Proprietary Datasets (for reference)

Dataset Domain Size Access Use Case Notes
CAS Registry Chemical substances 250M+ substances Proprietary Industry standard for molecule indexing
Reaxys (Elsevier) Reactions & properties Millions of reactions Proprietary Rich curated literature reaction data
Citrine Informatics DB Experimental materials Private Proprietary Materials ML platform w/ industry data
CSD (Cambridge) Organic crystals 1.3M+ Proprietary Gold-standard X-ray structures
PoLyInfo Polymers & properties 500k+ data points / Experimental Proprietary Polymer properties from literature sources

Dataset Resources

  • The Materials Data Facility - Over 100 TB of open materials data. #TODO list some of these in the tables above
  • Foundry-ML search Foundry - 61 structured datasets ready for download through a Python client #TODO list some of these in the tables above

TODO

License

This project is licensed under the MIT License. Each dataset listed has its own license, noted in the table. Always check the source's license before using the data in your project.

Acknowledgements

Thanks to the open data and research communities including: - Meta AI FAIR - The Materials Data Facility / Foundry-ML - NIST JARVIS and Materials Project - LBL, MIT, CCDC, FIZ Karlsruhe - Contributors to Open Catalyst, PubChem, ORD, and AFLOW - Developers of open chemistry toolkits (RDKit, Open Babel)

Citation

If this repository was helpful in your work, feel free to cite or star the repo. You can also reference the underlying dataset publications linked above.

Changelog

July 2025

Expanded the collection into new scientific domains with 17 new datasets, introducing benchmarks for physics-based machine learning and adding a massive new resource for molecular dynamics.

💨 Physics & Engineering Datasets (11 datasets)

  • PDEBench: A comprehensive benchmark suite for scientific machine learning featuring a wide range of Partial Differential Equations. It provides large, ready-to-use datasets for challenging physics problems, supporting both forward and inverse modeling.
  • BLASTNet: A 17 TB collection of high-fidelity fluid mechanics simulation datasets for ML applications in automotive, propulsion, and energy sectors. It includes code and pre-trained models for tasks like turbulence modeling and spatio-temporal prediction.
  • JHTDB: multi-terabyte DNS/LES portal with isotropic, channel, MHD, boundary-layer and atmospheric datasets.
  • Airfoil CFD 2k: DOE/NREL benchmark: 1,830 shapes × 250 k RANS simulations; HDF5 + AWS mirror.
  • PDEArena: Hugging-Face org offering Navier–Stokes, Shallow-Water & Maxwell tensors; MIT license.
  • WeatherBench 2: ERA5-derived Zarr cubes for data-driven medium-range forecasting; MIT.
  • UT Austin DNS Suite: public HTTP server with ReÏ„ 180–5200 channel data & statistics.
  • Compressible TPC DNS DB: 25 Reynolds–Mach cases, plain-text statistics (Mendeley Data).
  • Curated RANS ↔ DNS: Scientific Data descriptor + Kaggle mirror for ML turbulence closures.
  • NASA CRM: open CAD, grids, wind-tunnel Cp & force/moment datasets for the community benchmark.
  • Darcy Flow (FNO): canonical permeability→pressure dataset used in FNO/PINO papers. These additions give researchers ready-to-train data for high-Re wall turbulence, compressible flows, porous-media transport, global atmosphere, and aeronautical configurations, rounding out the repository’s materials/chemistry focus with state-of-the-art CFD & PDE benchmarks.

🧮 Computational Datasets (1 dataset)

  • PubChemQCR: A massive dataset of molecular relaxation trajectories for ~3.5 million small molecules, containing over 300 million conformations with energy and force labels. It is the largest public dataset of its kind, designed to accelerate the development of machine learning interatomic potentials (MLIPs).

📚 LLM Training Datasets (3 datasets)

  • LLM-EO (Evolutionary Optimization): A framework that integrates LLMs into evolutionary algorithms for optimizing transition metal complexes. This approach leverages the chemical knowledge of LLMs to surpass traditional genetic algorithms, enabling flexible, multi-objective optimization without complex mathematical formulations.
  • Flavor Analysis and Recognition Transformer: A state-of-the-art machine learning model dataset for predicting molecular taste from chemical structures. Built on ChemBERTa transformer architecture, it classifies molecules across four taste categories (sweet, bitter, sour, umami) with >91% accuracy, enabling interpretability through gradient-based visualizations and applications in flavor compound discovery and rational food design.
  • SCQA (Solar Cell QA): Domain-specific question-answering dataset containing 47,268 QA pairs about solar cell properties, auto-generated using ChemDataExtractor. Fine-tuning language models on this dataset achieves F1-scores exceeding general-English QA datasets by 10-20%, demonstrating the value of domain-specific training data for specialized scientific applications.

🧪 Experimental Datasets (2 datasets)

  • Anion Solvation DB: Comprehensive compilation of 26,000+ solvation properties including 8,241 experimental pKa values across 8 solvents, 5,536 computed gas-phase acidities, and over 12,000 solvation energies for anions and neutral compounds computed using COSMO-RS. Bridges experimental and computational approaches for understanding anion behavior in different solvation environments.
  • BigSolDB: Extensive experimental solubility database containing 54,273 measured solubility values across temperature range 243.15-403.15 K in various organic solvents and water. Features diverse chemical space coverage with interactive t-SNE exploration tool and comprehensive statistical analysis for QSPR model development.

June 2025

Added 28 new high-quality datasets spanning polymer science, drug discovery, carbon materials, spectroscopy, MOF databases, foundation model training, and materials knowledge bases:

🧮 Computational Datasets (15 datasets)

  • NeurIPS Open Polymer Prediction 2025: Kaggle competition dataset for predicting 5 key polymer properties (Tg, FFV, Tc, density, Rg) from SMILES structures using MD simulation ground truth. Includes ~1,500 test polymers.
  • Carbon Data: 22.9 million atom dataset with synthetic energy labels from C-GAP-17 potential, featuring 546 carbon trajectories across diverse densities and temperatures. Captures nanotubes, graphitic films, diamond, and amorphous carbon environments.
  • MSR-ACC/TAE25: Microsoft Research's comprehensive dataset of 76,879 total atomization energies computed at CCSD(T)/CBS level using W1-F12 protocol. Exhaustively covers chemical space for elements up to argon with sub-chemical accuracy (±1 kcal/mol).
  • DFT Solvation Energy Dataset: 651,290 computed solvation energies for 130,258 molecules from QM9 dataset across 5 solvents (acetone, ethanol, acetonitrile, DMSO, water). Achieves 0.5 kcal/mol MAE for small molecules with accompanying ML models and web interface.
  • MD Simulated Monomer Properties: GPU-accelerated molecular dynamics dataset of thermodynamic properties for 410 molecules, generated through active learning pipeline. Includes validation against experimental data and automated simulation workflow.
  • Multimodal Spectroscopic Dataset: Comprehensive spectroscopic dataset with simulated 1H-NMR, 13C-NMR, HSQC-NMR, Infrared, and Mass spectra for 790k molecules from patent reactions. Enables multimodal foundation model development for structure elucidation and functional group prediction.
  • QMugs: 665k drug-like molecules with ~2M conformers, featuring quantum mechanical properties at both semi-empirical (GFN2-xTB) and DFT (ωB97X-D/def2-SVP) levels.
  • C2DB (Computational 2D Materials Database): ~4,000 two-dimensional materials with computed structural, electronic, magnetic, and optical properties.
  • ANI-1x / ANI-1ccx: 5 million DFT and 500k CCSD(T) calculations for organic molecules, supporting machine learning potential development.
  • CoRE MOF 2019: 14,763 computation-ready metal-organic frameworks with solvent and charge balancing, suitable for high-throughput screening.
  • QMOF Database: Comprehensive database of quantum-chemical properties for 20,000+ metal-organic frameworks derived from high-throughput periodic density functional theory calculations.
  • Catalysis-Hub Surface Reactions: Over 100,000 adsorption and reaction energies on catalytic surfaces, accessible via a Python/GraphQL API.
  • ODAC23 (Open DAC 2023): 38 million DFT calculations of COâ‚‚/Hâ‚‚O adsorption on 8,400 MOFs, aimed at direct-air-capture sorbent discovery.
  • MOFX-DB: Over 3 million simulated adsorption data points across 160,000 MOFs and 286 zeolites for various gases.
  • Enhanced QCML dataset entry with more comprehensive description of coverage and properties

🧪 Experimental Datasets (5 datasets)

  • SAIR (Structurally Augmented IC50 Repository): Largest public protein–ligand binding dataset with over 1 million complexes and 5.2 million cofolded 3D structures (2.5TB total). Combines experimental binding affinities from ChEMBL/BindingDB with Boltz-1x predicted structures.
  • CoRE MOF 2024: Updated database of over 40,000 experimentally reported metal-organic frameworks from literature through early 2024. Includes pre-computed material properties for high-throughput material-process screening and carbon-capture applications.
  • HTEM-DB (High-Throughput Experimental Materials Database): More than 140,000 composition–process–property data points from combinatorial sputtering experiments, with optical, electrical, and structural measurements.
  • OCx24 (Open Catalyst Experiments 2024): 572 synthesized catalyst inks evaluated with matched XRF/XRD and DFT adsorption energies, bridging the gap between simulation and laboratory data.
  • Khazana / Polymer Genome: Approximately 20,000 polymers with DFT-calculated properties and experimental dielectric data, supporting machine learning on soft materials.

📚 LLM Training Datasets (5 datasets)

  • MolTextNet: 2.5 million high-quality molecule-text pairs from ChEMBL35, featuring GPT-4o-mini generated descriptions 10x longer than existing datasets. Integrates structural features, computed properties, bioactivity data, and synthetic complexity for multimodal molecular modeling.
  • MolOpt-Instructions: 1.18 million instruction-based molecule optimization tasks for fine-tuning LLMs on drug discovery. Supports interactive human-machine dialogue for molecule optimization through the DrugAssist framework, enabling expert feedback integration and iterative refinement.
  • TextEdge: Benchmark dataset for predicting crystal properties from natural language text descriptions. Demonstrates superior performance of LLM-based approaches over traditional GNN methods, with improvements of 8% on band gap prediction and 65% on unit cell volume prediction.
  • LAMBench-TrainingSet-v1: Massive training dataset for Large Atom Models (LAMs) containing 19.8 million valid structures from the OpenLAM Initiative. Includes 1 million structures on the convex hull for advancing generative modeling and materials science applications.
  • LLM4Mat: Comprehensive benchmark dataset for evaluating LLMs in materials property prediction, containing 1.9M crystal structures from 10 data sources with 45 distinct properties. Features three input modalities (crystal composition, CIF, text description) with 4.7M, 615.5M, and 3.1B tokens respectively.

📖 Literature-mined & Text Datasets (3 datasets)

  • MatSciKB: Comprehensive materials science knowledge base with 38,469 curated entries across 16 categories. Integrates ArXiv papers (20,384), Wikipedia articles (3,620), textbooks (1,930), datasets (10,473), formulas (57), and GPT-generated examples (2,005) with efficient CRUD operations for research applications.
  • ChemRxivQuest: 970 curated question–answer pairs spanning 17 chemistry subfields, designed for retrieval-augmented generation and factuality assessments.
  • USPTO-Lowe Reactions (1976–2016): 1.8 million atom-mapped reactions extracted from US patents, serving as a benchmark for reaction prediction and retrosynthesis models.

⸻

Earlier Updates

For changes made earlier than the changelog entries, please see the repository commit history.

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