Production explicit-solvation benchmark packet with a 642-case external FreeSolv hydration benchmark, curated non-water external packets, a 436-case large-scale non-water packet, and strict repeated-holdout validation for native non-water explicit carriers.
Water hydration free energy on external FreeSolv references.
A claim of full broad-corpus parity for every non-water solvent. Non-water coverage is published here as curated external packets, a broader SolProp-enriched external packet, and strict repeated holdout.
Public screening run with fast hydration evaluation settings.
Full summary JSON, case table CSV/JSON, failure note, and methodology are published.
Single-run benchmark snapshot used for this official packet.
| Dataset | Cases | MAE (kcal/mol) | RMSE (kcal/mol) | MAE (kJ/mol) | RMSE (kJ/mol) | Pearson r | R squared |
|---|---|---|---|---|---|---|---|
| FreeSolv screening subset | 642 | 0.3295 | 0.4593 | 1.3787 | 1.9219 | 0.9928 | 0.9857 |
Auxiliary metrics: max absolute error 2.4019 kcal/mol, median absolute error 0.2427 kcal/mol, within-uncertainty fraction 0.7492.
Explicit carrier status in production benchmark policy.
| Model | Solvent | Status | External benchmark in this packet |
|---|---|---|---|
| Water (TIP3P) | Water | Production | Yes |
| Water (TIP4P) | Water | Production | Reference policy-listed model |
| Methanol | Methanol | Native explicit carrier | External phase-1 packet + strict holdout |
| Ethanol | Ethanol | Native explicit carrier | External phase-1 packet + strict holdout |
| Acetonitrile | Acetonitrile | Native explicit carrier | External phase-1 packet + strict holdout |
| DMSO | DMSO | Native explicit carrier | External phase-1 packet + strict holdout |
Curated external screening datasets for the native methanol, ethanol, acetonitrile, and DMSO carriers.
| Solvent | Cases | MAE (kcal/mol) | RMSE (kcal/mol) | R squared | Worst Case Abs Error |
|---|---|---|---|---|---|
| Methanol | 97 | 0.1636 | 0.2249 | 0.9880 | 0.7772 |
| Ethanol | 65 | 0.1428 | 0.1919 | 0.9944 | 0.6431 |
| Acetonitrile | 15 | 0.1670 | 0.2224 | 0.9372 | 0.5027 |
| DMSO | 17 | 0.1823 | 0.2204 | 0.9712 | 0.3796 |
These are curated external phase-1 solvent packets. They expand public non-water coverage but are smaller than the water hydration corpus.
Broader SolProp-enriched external validation across methanol, ethanol, acetonitrile, and DMSO.
| Solvent | Cases | MAE (kcal/mol) | RMSE (kcal/mol) | R squared | Max Abs Error |
|---|---|---|---|---|---|
| Methanol | 161 | 0.5308 | 1.1077 | 0.9543 | 7.0171 |
| Ethanol | 147 | 0.8817 | 1.6501 | 0.9273 | 6.7027 |
| Acetonitrile | 67 | 0.3103 | 0.4026 | 0.9462 | 0.9455 |
| DMSO | 61 | 0.5330 | 0.7708 | 0.7379 | 2.6925 |
This packet is broader and harder than the curated 194-case subset. It is published separately and should not be conflated with the smaller curated external packet.
Strict repeated holdout validation on the expanded 436-case SolProp-enriched non-water corpus.
| Solvent | Cases | Split MAE (kcal/mol) | Std Dev | Worst Category | Worst Category MAE |
|---|---|---|---|---|---|
| Methanol | 161 | 0.4686 | 0.0615 | amide_primary_secondary | 0.5764 |
| Ethanol | 147 | 0.7955 | 0.1179 | phenolic_polar_aromatic | 1.0081 |
| Acetonitrile | 67 | 0.2814 | 0.0794 | general | 0.3191 |
| DMSO | 61 | 0.3741 | 0.0973 | heavy_halomethane | 0.4546 |
Strict repeated holdout remains the main robustness check for the native non-water carriers on the expanded corpus; curated and large-scale external packets are published alongside it as separate views.
Largest remaining error bands used for calibration targeting.
| Chemotype | n | MAE (kcal/mol) |
|---|---|---|
| halophenol_like | 11 | 0.5812 |
| chlorinated_hydrophobe | 22 | 0.4713 |
| phenolic_polar_aromatic | 30 | 0.4178 |
| monohaloalkane_long | 17 | 0.4095 |
| alkoxy_rich | 11 | 0.4017 |
| hydrophobe | 36 | 0.3756 |
| Case ID | Chemotype | Abs Error (kcal/mol) |
|---|---|---|
| mobley_5732611 | general | 2.4019 |
| mobley_3325209 | general | 2.4012 |
| mobley_2763835 | hydrophobe | 1.6854 |
| mobley_2751110 | phenolic_polar_aromatic | 1.6367 |
| mobley_1178614 | halophenol_like | 1.5996 |
Machine-readable and human-readable artifacts for independent review.
Originator: FluxMateria
This page is the explicit-solvation benchmark packet. For product context and broader solvation capability coverage, use the module page.