""" ASB layers: AnisotropicSigmaNet and ScoreDecoder. """ import math import torch import torch.nn as nn import torch.nn.functional as F from .._scdfm_imports import TimestepEmbedder class AnisotropicSigmaNet(nn.Module): """ Predicts per-gene anisotropic diffusion coefficient σ_g(perturbation, t). Input: pert_emb (B, d_model), t (B,), gene_emb (B, G, d_model) Output: sigma_g (B, G) in [sigma_min, sigma_max] Architecture: condition c = pert_emb + t_emb → c + gene_emb → MLP → sigmoid → [min, max] Does NOT depend on x_t — can be called before bridge sampling. """ def __init__( self, d_model: int = 128, hidden_dim: int = 256, num_layers: int = 2, sigma_min: float = 0.01, sigma_max: float = 2.0, sigma_init: float = 0.5, ): super().__init__() self.sigma_min = sigma_min self.sigma_max = sigma_max self.t_embedder = TimestepEmbedder(d_model) layers = [] in_dim = d_model for i in range(num_layers): layers.append(nn.Linear(in_dim if i == 0 else hidden_dim, hidden_dim)) layers.append(nn.SiLU()) layers.append(nn.Linear(hidden_dim, 1)) self.mlp = nn.Sequential(*layers) self._init_bias(sigma_init) def _init_bias(self, sigma_init): """Initialize final bias so sigmoid output maps to sigma_init.""" target = (sigma_init - self.sigma_min) / (self.sigma_max - self.sigma_min) target = max(min(target, 0.999), 0.001) bias_val = math.log(target / (1 - target)) # logit nn.init.constant_(self.mlp[-1].bias, bias_val) nn.init.zeros_(self.mlp[-1].weight) def forward(self, pert_emb: torch.Tensor, t: torch.Tensor, gene_emb: torch.Tensor) -> torch.Tensor: """ Args: pert_emb: (B, d_model) perturbation embedding t: (B,) timestep gene_emb: (B, G, d_model) gene embeddings Returns: sigma_g: (B, G) in [sigma_min, sigma_max] """ t_emb = self.t_embedder(t) # (B, d_model) c = pert_emb + t_emb # (B, d_model) c_exp = c.unsqueeze(1).expand_as(gene_emb) # (B, G, d_model) h = gene_emb + c_exp # (B, G, d_model) raw = self.mlp(h).squeeze(-1) # (B, G) sigma = self.sigma_min + (self.sigma_max - self.sigma_min) * torch.sigmoid(raw) return sigma class ScoreDecoder(nn.Module): """ Decodes backbone hidden states to score function prediction. Input: backbone output (B, G, d_model), pert_emb (B, d_model) Output: score prediction (B, G) """ def __init__(self, d_model: int = 128, depth: int = 2): super().__init__() self.proj = nn.Linear(d_model * 2, d_model) # concat with pert_emb blocks = [] for _ in range(depth): blocks.extend([ nn.LayerNorm(d_model), nn.Linear(d_model, d_model), nn.SiLU(), ]) blocks.append(nn.Linear(d_model, 1)) self.mlp = nn.Sequential(*blocks) def forward(self, x: torch.Tensor, pert_emb: torch.Tensor) -> torch.Tensor: """ Args: x: (B, G, d_model) backbone output pert_emb: (B, d_model) perturbation embedding Returns: score: (B, G) """ x_with_pert = torch.cat( [x, pert_emb[:, None, :].expand(-1, x.size(1), -1)], dim=-1 ) h = self.proj(x_with_pert) return self.mlp(h).squeeze(-1)