Update README.md

README.md

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----
-license: cdla-permissive-2.0
----
+---
+license: cdla-permissive-2.0
+tags:
+- chemistry
+- smiles
+- cheminformatics
+pretty_name: MSR-ACC TAE25 Regression
+size_categories:
+- 10K<n<100K
+---
+
+# MSR-ACC TAE25 Regression Dataset
+
+This dataset is a processed version of the Microsoft Research Accurate Chemistry Collection (MSR-ACC) TAE25 dataset, containing thermochemical data for molecules with computed Total Atomization Energies (TAE) using various quantum chemical methods.
+
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.15783826.svg)](https://doi.org/10.5281/zenodo.15783826)
+
+## Dataset Description
+
+The original MSR-ACC TAE25 dataset contains QCSchema JSON files with 3D molecular geometries and computed thermochemical properties.
+
+This processed version provides:
+- **SMILES representations** generated from 3D coordinates and graph connectivity
+- **Train/validation/test splits** for machine learning applications
+  - **Train set**: Contains molecular structures from the original training partition (except test samples)
+  - **Validation set**: Contains molecular structures from the original validation partition  
+  - **Test set**: 1,510 molecules sampled from the training set (1,485 random samples + 25 complete records)
+
+## Data Processing Pipeline
+
+### 1. SMILES Generation
+
+SMILES strings were generated from 3D molecular coordinates using the following process:
+
+1. **QCSchema Parsing**: Loaded QCSchema JSON files using `qcelemental` for validation
+2. **Bonds (Graph Connectivity)**: Used pre-computed connectivity from `graph:all` fields in QCSchema extras
+3. **SMILES Generation**: Generated canonical, isomeric SMILES using RDKit with `MolToSmiles(canonical=True, isomericSmiles=True)`
+
+### 2. Dataset Splitting
+
+The test set was created by sampling from the original training partition to ensure proper evaluation:
+
+1. **Sampling**: 
+   - Selected 25 molecules with complete (non-NaN) target values across all thermochemical properties
+   - Randomly sampled 1,485 additional molecules from remaining training data
+
+2. **Data Cleaning**:
+   - Maintained original train/validation split from source dataset
+
+## Data Format
+
+Each Parquet file contains the following columns:
+
+- `filename`: QCSchema JSON filename from the original dataset
+- `name`: Molecular name from QCSchema
+- `smiles`: Canonical, isomeric SMILES string
+- `symbols`: Atomic symbols
+- `atomic_numbers`: Atomic numbers
+- `geometry`: 3D coordinates in Angstroms
+- `graph:all`: Molecular connectivity information
+- `tae@*`: Total Atomization Energy computed with various DFT methods and basis sets
+- `singlet-triplet-gap-*`: Electronic excitation energies
+
+## Target Properties
+
+The dataset includes Total Atomization Energies computed using:
+
+- **DFT Methods**: B3LYP, B97M-V, M06-2X, r2SCAN, revDSD-PBEP86
+- **Basis Sets**: def2-SVP, def2-TZVP, def2-QZVP, ma-def2-*
+- **Composite Methods**: B97-3C, PBEh-3C, r2SCAN-3C
+- **Semi-empirical**: GFN1-xTB, GFN2-xTB
+- **High-level**: CCSD(T)/6-31G*, W1-F12
+
+## Usage Notes
+
+- **Missing Values**: Many molecules have NaN values for specific methods (sparse coverage)
+- **SMILES Quality**: Generated from optimized 3D geometries and graph connectivity
+- **Test Set**: Contains both complete and incomplete records to enable various evaluation strategies
+
+## Citation
+
+If you use this processed dataset, please cite both the original MSR-ACC publication and the Zenodo repository:
+
+```bibtex
+@misc{ehlert2025accuratechemistrycollectioncoupled,
+      title={Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space}, 
+      author={Sebastian Ehlert and Jan Hermann and Thijs Vogels and Victor Garcia Satorras and Stephanie Lanius and Marwin Segler and Derk P. Kooi and Kenji Takeda and Chin-Wei Huang and Giulia Luise and Rianne van den Berg and Paola Gori-Giorgi and Amir Karton},
+      year={2025},
+      eprint={2506.14492},
+      archivePrefix={arXiv},
+      primaryClass={physics.chem-ph},
+      url={https://arxiv.org/abs/2506.14492}, 
+}
+```
+
+```bibtex
+@dataset{ehlert_2025_15783826,
+  author       = {Ehlert, Sebastian and
+                  Hermann, Jan and
+                  Vogels, Thijs and
+                  Garcia Satorras, Victor and
+                  Lanius, Stephanie and
+                  Segler, Marwin and
+                  Kooi, Derk P. and
+                  Takeda, Kenji and
+                  Huang, Chin-Wei and
+                  Luise, Giulia and
+                  van den Berg, Rianne and
+                  Gori-Giorgi, Paola and
+                  Karton, Amir},
+  title        = {MSR-ACC/TAE25: 77k coupled cluster atomization
+                   energies for broad chemical space
+                  },
+  month        = jul,
+  year         = 2025,
+  publisher    = {Zenodo},
+  doi          = {10.5281/zenodo.15783826},
+  url          = {https://doi.org/10.5281/zenodo.15783826},
+}
+```
+
+## License
+
+This dataset is released under the Community Data License Agreement - Permissive - Version 2.0 (CDLA-Permissive-2.0), consistent with the original MSR-ACC dataset licensing.