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custom_inference_config.yaml

26 lines · skills/diffdock/assets/custom_inference_config.yaml at 5f2bc03

1# DiffDock v1.1.3 user-complex inference, consumed settings only.

2# YAML OVERRIDES matching CLI arguments. Edit values here, do not append duplicate keys.

3# These retain upstream tuned defaults; no accuracy/temperature presets are established.

4model_dir: ./workdir/v1.1/score_model

5confidence_model_dir: ./workdir/v1.1/confidence_model

6ckpt: best_ema_inference_epoch_model.pt

7confidence_ckpt: best_model_epoch75.pt

8old_score_model: false

9old_confidence_model: true

10inference_steps: 20

11actual_steps: 19

12no_final_step_noise: true

13samples_per_complex: 10

14initial_noise_std_proportion: 1.4601642460337794

15temp_psi_rot: 0.9022615585677628

16temp_psi_tor: 0.5946212391366862

17temp_psi_tr: 0.727287304570729

18temp_sampling_rot: 2.06391612594481

19temp_sampling_tor: 7.044261621607846

20temp_sampling_tr: 1.170050527854316

21temp_sigma_data_rot: 0.7464326999906034

22temp_sigma_data_tor: 0.6943254174849822

23temp_sigma_data_tr: 0.9299802531572672

24# Optional: save_visualisation: true adds a reverse-process PDB, not the pose SDFs.

25# To change sampling count, edit samples_per_complex above.

26# If changing the schedule, validate actual_steps alongside inference_steps.