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d9114a44ae
Also add web app code for simple gradio app. Refine requirements.txt/environment.yml. Automatically download models if not present.
30 lines
876 B
YAML
30 lines
876 B
YAML
actual_steps: 19
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ckpt: best_ema_inference_epoch_model.pt
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confidence_ckpt: best_model_epoch75.pt
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confidence_model_dir: ./workdir/v1.1/confidence_model
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different_schedules: false
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inf_sched_alpha: 1
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inf_sched_beta: 1
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inference_steps: 20
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initial_noise_std_proportion: 1.4601642460337794
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limit_failures: 5
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model_dir: ./workdir/v1.1/score_model
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no_final_step_noise: true
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no_model: false
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no_random: false
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no_random_pocket: false
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ode: false
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old_filtering_model: true
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old_score_model: false
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resample_rdkit: false
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samples_per_complex: 10
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sigma_schedule: expbeta
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temp_psi_rot: 0.9022615585677628
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temp_psi_tor: 0.5946212391366862
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temp_psi_tr: 0.727287304570729
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temp_sampling_rot: 2.06391612594481
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temp_sampling_tor: 7.044261621607846
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temp_sampling_tr: 1.170050527854316
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temp_sigma_data_rot: 0.7464326999906034
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temp_sigma_data_tor: 0.6943254174849822
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temp_sigma_data_tr: 0.9299802531572672 |