Protein-Docking

Problem Difficulty Classification

The dataset is deterministically split based on a fixed random seed (1035).

Difficulty Mode

Training Set Ratio

Testing Set Ratio

easy

75%

25%

difficult

25%

75%

Note: The split is applied to each protein category (‘rigid’, ‘medium’, ‘difficult’) separately. When difficulty is ‘all’, both sets contain all 280 problems.

Protein-Docking benchmark, where the objective is to minimize the Gibbs free energy resulting from protein-protein interaction between a given complex and any other conformation. We select 28 protein complexes and randomly initialize 10 starting points for each complex, resulting in 280 problem instances. To simplify the problem structure, we only optimize 12 interaction points in a complex instance (12D problem).