MolecularDiffusion.modules.models.nextmol.scheduler¶
Continuous-time VP noise schedule (NoiseScheduleVPV2, DPM-Solver).
Ported from others/NExT-Mol/data_provider/diffusion_scheduler.py:24.
Only the cosine and linear branches are here. The discrete /
discrete_poly branches need a 1000-step table and an interpolation helper,
and every released DMT checkpoint was trained with noise_scheduler: cosine
and discrete_schedule: False – so porting them would be dead code today.
Note the cosine schedule’s T = 0.9946, not 1.0: t=1 has numerical issues.
Classes¶
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Module Contents¶
- class MolecularDiffusion.modules.models.nextmol.scheduler.NoiseScheduleVPV2(schedule: str = 'cosine', continuous_beta_0: float = 0.1, continuous_beta_1: float = 20.0, discrete_mode: bool = False)¶
marginal_prob(t) -> (alpha_t, sigma_t)for a VP forward SDE.- marginal_alpha(t)¶
- marginal_log_mean_coeff(t)¶
- marginal_prob(t)¶
- marginal_std(t)¶
- T = 0.9946¶
- beta_0 = 0.1¶
- beta_1 = 20.0¶
- cosine_log_alpha_0¶
- cosine_s = 0.008¶
- discrete_mode = False¶
- schedule = 'cosine'¶
- total_N = 1000¶