Create README.md

README.md

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+---
+license: cc-by-4.0
+task_categories:
+  - question-answering
+language:
+  - en
+tags:
+  - chemistry
+  - solubility
+  - cheminformatics
+  - llm-benchmark
+  - smiles
+pretty_name: SoluBench
+configs:
+  - config_name: task1
+    data_files:
+      - split: test
+        path: data/task1_pairwise_solvent_comparison.csv
+  - config_name: task2
+    data_files:
+      - split: test
+        path: data/task2_best_solvent_selection.csv
+  - config_name: task3
+    data_files:
+      - split: test
+        path: data/task3_cosolvent_effect_prediction.csv
+  - config_name: task4
+    data_files:
+      - split: test
+        path: data/task4_pairwise_compound_comparison.csv
+---
+
+# SoluBench
+
+**SoluBench** is a benchmark for evaluating large language models on solubility prediction tasks of increasing complexity. It is built on top of [BigSolDB v2.0](https://www.nature.com/articles/s41597-025-05559-8) and [MixtureSolDB](https://doi.org/10.26434/chemrxiv-2025-m51v8) — two curated experimental solubility datasets.
+
+> 📄 Preprint: *coming soon*  
+> 💻 GitHub: [levakrasnovs/SoluBench](https://github.com/levakrasnovs/SoluBench)
+
+---
+
+## Tasks
+
+| Config | Task | Description | Input | Output | n | Random baseline |
+|--------|------|-------------|-------|--------|---|-----------------|
+| `task1` | Pairwise solvent comparison | Given a compound (SMILES) and two solvents, select the one with higher solubility | SMILES + 2 solvents | A / B | 3699 | 50.0% |
+| `task2` | Best solvent selection | Given a compound and a list of solvents, select the one with highest solubility | SMILES + N solvents | letter | — | ~17.1% |
+| `task3` | Co-solvent effect prediction | Given a compound, a base solvent and a co-solvent mixture, predict whether solubility increases or decreases | SMILES + mixture composition | A / B | — | ~16.7% |
+| `task4` | Pairwise compound comparison | Given a solvent and two compounds (SMILES), select the one with higher solubility | Solvent + 2 SMILES | A / B | 3000 | 50.0% |
+
+---
+
+## Usage
+
+```python
+from datasets import load_dataset
+
+# Load a specific task
+ds = load_dataset("levakrasnovs/SoluBench", "task1")
+print(ds["test"][0])
+
+# Load all tasks
+for task in ["task1", "task2", "task3", "task4"]:
+    ds = load_dataset("levakrasnovs/SoluBench", task)
+    print(f"{task}: {len(ds['test'])} rows")
+```
+
+---
+
+## Data fields
+
+### Task 1 — Pairwise solvent comparison
+| Field | Description |
+|-------|-------------|
+| `id` | Unique row identifier |
+| `DOI` | Source publication |
+| `SMILES` | Compound SMILES |
+| `Temperature_K` | Temperature in Kelvin |
+| `Solvent_A` | First solvent |
+| `Solvent_B` | Second solvent |
+| `LogS_A` | Experimental log solubility in solvent A (mol/L) |
+| `LogS_B` | Experimental log solubility in solvent B (mol/L) |
+| `Delta_LogS` | \|LogS_A − LogS_B\| |
+| `Answer` | Correct answer (A or B) |
+
+### Task 2 — Best solvent selection
+| Field | Description |
+|-------|-------------|
+| `id` | Unique row identifier |
+| `DOI` | Source publication |
+| `SMILES` | Compound SMILES |
+| `Temperature_K` | Temperature in Kelvin |
+| `Best_solvent` | Solvent with highest solubility |
+| `Best_LogS` | LogS in best solvent |
+| `Second_best_solvent` | Solvent with second highest solubility |
+| `Second_best_LogS` | LogS in second best solvent |
+| `Delta_LogS_best_minus_second` | LogS difference between best and second best |
+| `All_solvents` | Semicolon-separated list of all solvents |
+| `All_LogS` | Semicolon-separated list of all LogS values |
+| `Answer` | Correct answer (letter corresponding to best solvent) |
+
+### Task 3 — Co-solvent effect prediction
+| Field | Description |
+|-------|-------------|
+| `id` | Unique row identifier |
+| `DOI` | Source publication |
+| `SMILES` | Compound SMILES |
+| `Temperature_K` | Temperature in Kelvin |
+| `Base_solvent` | Pure base solvent |
+| `Added_solvent` | Co-solvent added to the mixture |
+| `Fraction_base` | Fraction of base solvent |
+| `Fraction_added` | Fraction of added co-solvent |
+| `New_composition` | Human-readable mixture description |
+| `Fraction_type` | Type of fraction (mole/volume/mass) |
+| `Delta_LogS_new_minus_base` | LogS(mixture) − LogS(pure base) |
+| `Answer` | A = solubility enhanced, B = solubility reduced |
+
+### Task 4 — Pairwise compound comparison
+| Field | Description |
+|-------|-------------|
+| `id` | Unique row identifier |
+| `Solvent` | Solvent name |
+| `Temperature_K` | Temperature in Kelvin |
+| `SMILES_A` | SMILES of compound A |
+| `SMILES_B` | SMILES of compound B |
+| `Compound_name_A` | Name of compound A |
+| `Compound_name_B` | Name of compound B |
+| `LogS_A` | Experimental log solubility of compound A (mol/L) |
+| `LogS_B` | Experimental log solubility of compound B (mol/L) |
+| `DOI_A` | Source publication for compound A |
+| `DOI_B` | Source publication for compound B |
+| `delta_logS` | LogS_A − LogS_B |
+| `Answer` | Correct answer (A or B) |
+
+---
+
+## Source datasets
+
+| Dataset | Paper | Download |
+|---------|-------|----------|
+| BigSolDB v2.0 | [Nature Scientific Data](https://www.nature.com/articles/s41597-025-05559-8) | [Zenodo](https://doi.org/10.5281/zenodo.15094979) |
+| MixtureSolDB | [ChemRxiv](https://doi.org/10.26434/chemrxiv-2025-m51v8) (accepted in Scientific Data) | [Zenodo](https://doi.org/10.5281/zenodo.18660057) |
+
+---
+
+## Model results
+
+Full model evaluation results (20+ LLMs including GPT, Claude, Gemini, Grok, Qwen, DeepSeek, GLM) are available in the [GitHub repository](https://github.com/levakrasnovs/SoluBench/tree/main/results).
+
+---
+
+## Citation
+
+> Citation will be added upon preprint publication.
+
+---
+
+## License
+
+[CC BY 4.0](https://creativecommons.org/licenses/by/4.0/)