| init_pose: 128 |
| sampling_batch_size: 128 |
| cond_pos: true |
| num_steps: 10 |
| sigma_min: 2e-3 |
| sigma_max: 10 |
| rho: 7 |
| S_noise: 1.003 |
| gamma_0: 0.8 |
| gamma_min: 1.0 |
| eta: 1.5 |
| limit_complexes: 0 |
| esm_embeddings_path: null |
| dataset: "pdbscan" |
| cache_path: "data/cache" |
| chain_cutoff: null |
| data_dir: "data/posebusters_benchmark_set" |
| split_path: "data/splits/posebusters_benchmark_set_ids.txt" |
| resample_rdkit: false |
| num_workers: 1 |
| protein_file: "protein_processed" |
| ligand_file: "ligand" |
| prot_path: "screening_data/6cm4/6cm4.pdb" |
| prot_fasta: "screening_data/2rgp/2rgp.fasta" |
| msa_dir: "screening_data/2rgp/2rgp_msas" |
| beta: 2.0 |
| model_dir: "ckpts/edm_4M_100k_6cm4_lr" |
| model_ckpt: 'model_99999.pth' |
| surrogate: "gp" |
| recovery: true |
