Preserve complete original CombiSolv-QM with source checksums

README.md

@@ -0,0 +1,12 @@
+---
+license: cc-by-4.0
+task_categories:
+- tabular-regression
+---
+# CombiSolv-QM for REM3DI multi-task continuation
+
+The unchanged one-million-row CombiSolv-QM table from [SolProp v1.2](https://zenodo.org/records/5970538), converted to Zstandard Parquet. Source archive MD5, extracted CSV SHA-256 and Parquet SHA-256 are recorded in `raw/source_manifest.json`. The target is solvation Gibbs free energy in kcal/mol at 298 K (1 mol/L reference concentrations). This dataset is distinct from experimentally measured solubility.
+
+Original publications: [Vermeire and Green, 2021](https://doi.org/10.1016/j.cej.2021.129307); [Vermeire, Chung and Green, 2022](https://doi.org/10.1021/jacs.2c01768). Please cite the original authors.
+
+Prepared splits, geometries, provenance and leakage exclusions for continuing the evaluated PCQM epoch 2 → COSMO epoch 10 REM3DI checkpoint will be added under `prepared/`. All original raw rows remain available; benchmark exclusions affect training membership only.

raw/combisolv_qm.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:87a3d68048b6091c3f925b90c0272ee89730014081278ddd3bf3d7e6dd7eeabe
+size 13807439

raw/source_manifest.json

@@ -0,0 +1,12 @@
+{
+  "source_url": "https://zenodo.org/records/5970538/files/SolProp_v1.2.zip",
+  "source_zip_md5": "677d6f107df6fbd0e6d3963e32f06bdb",
+  "archive_member": "SolProp_v1.2/Data/CombiSolv-QM.txt",
+  "raw_sha256": "21ddbc2910578ba20ac3511eb059dae1eff96d557279b93d2fd91f0d2fb9b09d",
+  "rows": 1000000,
+  "solvents": 284,
+  "solutes": 11029,
+  "temperature_K": 298.0,
+  "target_unit": "kcal/mol",
+  "parquet_sha256": "87a3d68048b6091c3f925b90c0272ee89730014081278ddd3bf3d7e6dd7eeabe"
+}