# Liquid-Liquid Equilibrium fitting on 50 binary liquid-liquid equilibrium (LLE) systems

Source: [Liquid-Liquid Equilibrium fitting on 50 binary liquid-liquid equilibrium (LLE) systems](<https://www.sota2.com/research/sota/liquid-liquid-equilibrium-fitting-on-50-binary-liquid-liquid-equilibrium-lle-systems>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2026-03-13T07:38:12.475Z

Evaluation of models on fitting Liquid-Liquid Equilibrium (LLE) properties using the dataset comprising 50 binary LLE systems. Metrics include MAE, RMSE, and R2.

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

| Scope | Recorded value |
| --- | --- |
| Task | Liquid-Liquid Equilibrium fitting |
| Dataset (including any stated split) | 50 binary liquid-liquid equilibrium (LLE) systems |
| Metric | MAE |
| Unit | SCALAR |
| Direction | Lower is better |
| Results loaded | 8 of 8 |
| Coverage | All results currently returned for this benchmark |

Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol.

## Metrics

- [MAE](<https://www.sota2.com/research/sota/liquid-liquid-equilibrium-fitting-on-50-binary-liquid-liquid-equilibrium-lle-systems.md?metric=MAE>): Lower is better; unit: SCALAR.

- [RMSE](<https://www.sota2.com/research/sota/liquid-liquid-equilibrium-fitting-on-50-binary-liquid-liquid-equilibrium-lle-systems.md?metric=RMSE>): Lower is better; unit: SCALAR.

- [R2](<https://www.sota2.com/research/sota/liquid-liquid-equilibrium-fitting-on-50-binary-liquid-liquid-equilibrium-lle-systems.md?metric=R2>): Higher is better; unit: PERCENT.

## Recorded results

| Method | MAE | Result date | Report paper |
| --- | --- | --- | --- |
| DISCOMAX | 0.015 | Not recorded | 69b39a130636e5bf4afbcafb |
| DISCOMAX | 0.019 | Not recorded | 69b39a130636e5bf4afbcafb |
| DISCOMAX | 0.028 | Not recorded | 69b39a130636e5bf4afbcafb |
| DISCOMAX | 0.036 | Not recorded | 69b39a130636e5bf4afbcafb |
| Surrogate | 0.101 | Not recorded | 69b39a130636e5bf4afbcafb |
| Surrogate | 0.104 | Not recorded | 69b39a130636e5bf4afbcafb |
| Surrogate | 0.258 | Not recorded | 69b39a130636e5bf4afbcafb |
| Surrogate | 0.419 | Not recorded | 69b39a130636e5bf4afbcafb |

### DISCOMAX

MAE: 0.015. Result ID: 69b3bde047f34ce9249d6979.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"Hessian (H)","Batch size":"1"}. This record does not assert independent reproduction.

### DISCOMAX

MAE: 0.019. Result ID: 69b3bde047f34ce9249d697a.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"Hessian (H) + Gibbs (G)","Batch size":"1"}. This record does not assert independent reproduction.

### DISCOMAX

MAE: 0.028. Result ID: 69b3bde047f34ce9249d697b.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"Gibbs (G)","Batch size":"1"}. This record does not assert independent reproduction.

### DISCOMAX

MAE: 0.036. Result ID: 69b3bde047f34ce9249d697c.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

[Method origin paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"None","Batch size":"1"}. This record does not assert independent reproduction.

### Surrogate

MAE: 0.101. Result ID: 69b3bde047f34ce9249d697d.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"Hessian (H) + Gibbs (G)","Batch size":"1"}. This record does not assert independent reproduction.

### Surrogate

MAE: 0.104. Result ID: 69b3bde047f34ce9249d697e.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"Hessian (H)","Batch size":"1"}. This record does not assert independent reproduction.

### Surrogate

MAE: 0.258. Result ID: 69b3bde047f34ce9249d697f.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"Gibbs (G)","Batch size":"1"}. This record does not assert independent reproduction.

### Surrogate

MAE: 0.419. Result ID: 69b3bde047f34ce9249d6980.

[Reporting paper](<https://www.sota2.com/research/paper/69b39a130636e5bf4afbcafb.md>)

Recorded evaluation configuration: {"Auxiliary Loss":"None","Batch size":"1"}. This record does not assert independent reproduction.

Page 1 of 1. This is an index page, not the full collection.