def __init__(self, n_input, indexes_fish_train=None, n_batch=0, n_labels=0, n_hidden=128, n_latent=10,
n_layers=1, n_layers_decoder=1, dropout_rate=0.3,
dispersion="gene", log_variational=True, reconstruction_loss="zinb",
reconstruction_loss_fish="poisson", model_library=False):
super().__init__(n_input, dispersion=dispersion, n_latent=n_hidden, n_hidden=n_hidden,
log_variational=log_variational, dropout_rate=dropout_rate, n_layers=1,
reconstruction_loss=reconstruction_loss, n_batch=n_batch, n_labels=n_labels)
self.n_input = n_input
self.n_input_fish = len(indexes_fish_train)
self.indexes_to_keep = indexes_fish_train
self.reconstruction_loss_fish = reconstruction_loss_fish
self.model_library = model_library
self.n_latent = n_latent
# First layer of the encoder isn't shared
self.z_encoder_fish = Encoder(self.n_input_fish, n_hidden, n_hidden=n_hidden, n_layers=1,
dropout_rate=dropout_rate)
# The last layers of the encoder are shared
self.z_final_encoder = Encoder(n_hidden, n_latent, n_hidden=n_hidden, n_layers=n_layers,
dropout_rate=dropout_rate)
self.l_encoder_fish = Encoder(self.n_input_fish, 1, n_hidden=n_hidden, n_layers=1,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input, 1, n_hidden=n_hidden, n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent, n_input, n_layers=n_layers_decoder, n_hidden=n_hidden,
n_cat_list=[n_batch])
self.classifier = Classifier(n_latent, n_labels=n_labels, n_hidden=128, n_layers=3)
def __init__(self, n_input, n_batch=0, n_labels=0, n_hidden=128, n_latent=10, n_layers=1, dropout_rate=0.1,
dispersion="gene", log_variational=True, reconstruction_loss="zinb"):
super(VAE, self).__init__()
self.dispersion = dispersion
self.n_latent = n_latent
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically desactivate if useless
self.n_batch = n_batch
self.n_labels = n_labels
self.n_latent_layers = 1
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
else: # gene-cell
pass
self.z_encoder = Encoder(n_input, n_latent, n_layers=n_layers, n_hidden=n_hidden,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input, 1, n_layers=1, n_hidden=n_hidden, dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent, n_input, n_cat_list=[n_batch], n_layers=n_layers, n_hidden=n_hidden,
dropout_rate=dropout_rate)
def __init__(self,
n_input,
n_labels,
n_hidden=128,
n_latent=10,
n_layers=1,
dropout_rate=0.1,
dispersion="gene",
log_variational=True,
reconstruction_loss="zinb",
n_batch=0,
y_prior=None,
use_cuda=False):
super(VAEC, self).__init__()
self.dispersion = dispersion
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically desactivate if useless
self.n_batch = 0 if n_batch == 1 else n_batch
self.n_labels = 0 if n_labels == 1 else n_labels
if self.n_labels == 0:
raise ValueError("VAEC is only implemented for > 1 label dataset")
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
self.z_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=n_latent,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_cat=n_labels)
self.l_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=1,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_batch=n_batch,
n_labels=n_labels)
self.y_prior = y_prior if y_prior is not None else (
1 / n_labels) * torch.ones(n_labels)
self.classifier = Classifier(n_input,
n_hidden,
n_labels,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.use_cuda = use_cuda and torch.cuda.is_available()
if self.use_cuda:
self.cuda()
self.y_prior = self.y_prior.cuda()
def __init__(self,
n_input,
n_labels,
n_hidden=128,
n_latent=10,
n_layers=1,
dropout_rate=0.1,
n_batch=0,
y_prior=None,
use_cuda=False):
super(SVAEC, self).__init__()
self.n_labels = n_labels
self.n_input = n_input
self.y_prior = y_prior if y_prior is not None else (
1 / self.n_labels) * torch.ones(self.n_labels)
# Automatically desactivate if useless
self.n_batch = 0 if n_batch == 1 else n_batch
self.z_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=n_latent,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=1,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_batch=n_batch)
self.dispersion = 'gene'
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
# Classifier takes n_latent as input
self.classifier = Classifier(n_latent, n_hidden, self.n_labels,
n_layers, dropout_rate)
self.encoder_z2_z1 = Encoder(n_input=n_latent,
n_cat=self.n_labels,
n_latent=n_latent,
n_layers=n_layers)
self.decoder_z1_z2 = Decoder(n_latent,
n_latent,
n_cat=self.n_labels,
n_layers=n_layers)
self.use_cuda = use_cuda and torch.cuda.is_available()
if self.use_cuda:
self.cuda()
self.y_prior = self.y_prior.cuda()
def __init__(self, n_input, n_batch, n_labels, n_hidden=128, n_latent=10, n_layers=1, dropout_rate=0.1,
y_prior=None, dispersion="gene", log_variational=True, reconstruction_loss="zinb"):
super(CVAE, self).__init__(n_input, n_batch, n_labels, n_hidden=n_hidden, n_latent=n_latent, n_layers=n_layers,
dropout_rate=dropout_rate, dispersion=dispersion, log_variational=log_variational,
reconstruction_loss=reconstruction_loss)
self.z_encoder = Encoder(n_input, n_latent, n_cat_list=[n_batch, n_labels], n_hidden=n_hidden, n_layers=n_layers,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent, n_input, n_cat_list=[n_batch, n_labels], n_layers=n_layers,
n_hidden=n_hidden, dropout_rate=dropout_rate)
self.y_prior = torch.nn.Parameter(
y_prior if y_prior is not None else (1 / n_labels) * torch.ones(1, n_labels), requires_grad=False
)
def __init__(self,
n_input: int,
n_batch: int = 0,
n_labels: int = 0,
n_hidden: int = 128,
n_latent: int = 10,
n_layers: int = 1,
dropout_rate: float = 0.1,
dispersion: str = "gene",
log_variational: bool = True,
reconstruction_loss: str = "zinb"):
super(VAE, self).__init__()
self.dispersion = dispersion
self.n_latent = n_latent
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically deactivate if useless
self.n_batch = n_batch
self.n_labels = n_labels
self.n_latent_layers = 1 # not sure what this is for, no usages?
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
else: # gene-cell
pass
# z encoder goes from the n_input-dimensional data to an n_latent-d
# latent space representation
self.z_encoder = Encoder(n_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
# l encoder goes from n_input-dimensional data to 1-d library size
self.l_encoder = Encoder(n_input,
1,
n_layers=1,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
# decoder goes from n_latent-dimensional space to n_input-d data
self.decoder = DecoderSCVI(n_latent,
n_input,
n_cat_list=[n_batch],
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
def __init__(self,
n_input,
n_hidden=128,
n_latent=10,
n_layers=1,
dropout_rate=0.1,
dispersion="gene",
log_variational=True,
reconstruction_loss="zinb",
n_batch=0,
n_labels=0,
use_cuda=False):
super(VAE, self).__init__()
self.dispersion = dispersion
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically desactivate if useless
self.n_batch = 0 if n_batch == 1 else n_batch
self.n_labels = n_labels
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
else: # gene-cell
pass
self.z_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=n_latent,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=1,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_batch=n_batch)
self.use_cuda = use_cuda and torch.cuda.is_available()
if self.use_cuda:
self.cuda()
def __init__(self,
n_input: int,
n_batch: int = 0,
n_labels: int = 0,
n_hidden: int = 128,
n_latent: int = 10,
n_layers: int = 1,
dropout_rate: float = 0.1,
dispersion: str = "gene",
reconstruction_loss: str = "zinb"):
super().__init__()
self.dispersion = dispersion
self.n_latent = n_latent
self.reconstruction_loss = reconstruction_loss
# Automatically deactivate if useless
self.n_batch = n_batch
self.n_labels = n_labels
# encoder goes from the n_input-dimensional data to an n_latent-d
# latent space representation
self.encoder = Encoder(n_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
# decoder goes from n_latent-dimensional space to n_input-d data
self.decoder = DecoderSCVI(n_latent,
n_input,
n_cat_list=[n_batch],
n_layers=n_layers,
n_hidden=n_hidden)
def __init__(
self,
n_input: int,
n_batch: int = 0,
n_labels: int = 0,
n_hidden: int = 128,
n_latent: int = 10,
n_layers: int = 1,
dropout_rate: float = 0.1,
dispersion: str = "gene",
log_variational: bool = True,
reconstruction_loss: str = "zinb",
):
super().__init__()
self.dispersion = dispersion
self.n_latent = n_latent
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically deactivate if useless
self.n_batch = n_batch
self.n_labels = n_labels
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
elif self.dispersion == "gene-cell":
pass
else:
raise ValueError("dispersion must be one of ['gene', 'gene-batch',"
" 'gene-label', 'gene-cell'], but input was "
"{}.format(self.dispersion)")
# z encoder goes from the n_input-dimensional data to an n_latent-d
# latent space representation
self.z_encoder = Encoder(
n_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate,
)
# l encoder goes from n_input-dimensional data to 1-d library size
self.l_encoder = Encoder(n_input,
1,
n_layers=1,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
# decoder goes from n_latent-dimensional space to n_input-d data
self.decoder = DecoderSCVI(
n_latent,
n_input,
n_cat_list=[n_batch],
n_layers=n_layers,
n_hidden=n_hidden,
)
def __init__(self,
n_input: int,
n_batch: int = 0,
n_labels: int = 0,
n_hidden: int = 128,
n_latent: int = 10,
n_layers: int = 1,
dropout_rate: float = 0.1,
dispersion: str = "gene",
log_variational: bool = True,
reconstruction_loss: str = "zinb",
full_cov: bool = False,
autoregresssive: bool = False,
log_p_z=None,
):
super().__init__(
n_input=n_input,
n_hidden=n_hidden,
n_latent=n_latent,
dropout_rate=dropout_rate,
log_variational=log_variational,
full_cov=full_cov,
autoregresssive=autoregresssive,
log_p_z=log_p_z,
)
self.decoder = DecoderSCVI(n_latent, n_input, n_cat_list=[n_batch], n_layers=n_layers,
n_hidden=n_hidden)
self.dispersion = dispersion
self.n_latent = n_latent
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically deactivate if useless
self.n_batch = n_batch
self.n_labels = n_labels
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
else: # gene-cell
pass
class VAEC(nn.Module):
def __init__(self,
n_input,
n_labels,
n_hidden=128,
n_latent=10,
n_layers=1,
dropout_rate=0.1,
dispersion="gene",
log_variational=True,
reconstruction_loss="zinb",
n_batch=0,
y_prior=None,
use_cuda=False):
super(VAEC, self).__init__()
self.dispersion = dispersion
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically desactivate if useless
self.n_batch = 0 if n_batch == 1 else n_batch
self.n_labels = 0 if n_labels == 1 else n_labels
if self.n_labels == 0:
raise ValueError("VAEC is only implemented for > 1 label dataset")
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
self.z_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=n_latent,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_cat=n_labels)
self.l_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=1,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_batch=n_batch,
n_labels=n_labels)
self.y_prior = y_prior if y_prior is not None else (
1 / n_labels) * torch.ones(n_labels)
self.classifier = Classifier(n_input,
n_hidden,
n_labels,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.use_cuda = use_cuda and torch.cuda.is_available()
if self.use_cuda:
self.cuda()
self.y_prior = self.y_prior.cuda()
def classify(self, x):
x = torch.log(1 + x)
return self.classifier(x)
def sample_from_posterior_z(self, x, y):
x = torch.log(1 + x)
# Here we compute as little as possible to have q(z|x)
qz_m, qz_v, z = self.z_encoder(x, y)
return z
def sample_from_posterior_l(self, x):
x = torch.log(1 + x)
# Here we compute as little as possible to have q(z|x)
ql_m, ql_v, library = self.l_encoder(x)
return library
def get_sample_scale(self, x, y=None, batch_index=None):
x = torch.log(1 + x)
z = self.sample_from_posterior_z(x, y)
px = self.decoder.px_decoder(z, batch_index, y)
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def get_sample_rate(self, x, y=None, batch_index=None):
x = torch.log(1 + x)
z = self.sample_from_posterior_z(x, y)
library = self.sample_from_posterior_l(x)
px = self.decoder.px_decoder(z, batch_index, y)
return self.decoder.px_scale_decoder(px) * torch.exp(library)
def forward(self, x, local_l_mean, local_l_var, batch_index=None, y=None):
is_labelled = False if y is None else True
# Prepare for sampling
xs, ys = (x, y)
# Enumerate choices of label
if not is_labelled:
ys = enumerate_discrete(xs, self.n_labels)
xs = xs.repeat(self.n_labels, 1)
if batch_index is not None:
batch_index = batch_index.repeat(self.n_labels, 1)
local_l_var = local_l_var.repeat(self.n_labels, 1)
local_l_mean = local_l_mean.repeat(self.n_labels, 1)
else:
ys = one_hot(ys, self.n_labels)
xs_ = xs
if self.log_variational:
xs_ = torch.log(1 + xs_)
# Sampling
qz_m, qz_v, z = self.z_encoder(xs_, ys)
ql_m, ql_v, library = self.l_encoder(xs_)
if self.dispersion == "gene-cell":
px_scale, self.px_r, px_rate, px_dropout = self.decoder(
self.dispersion, z, library, batch_index, y=ys)
elif self.dispersion == "gene":
px_scale, px_rate, px_dropout = self.decoder(self.dispersion,
z,
library,
batch_index,
y=ys)
# Reconstruction Loss
if self.reconstruction_loss == 'zinb':
reconst_loss = -log_zinb_positive(xs, px_rate, torch.exp(
self.px_r), px_dropout)
elif self.reconstruction_loss == 'nb':
reconst_loss = -log_nb_positive(xs, px_rate, torch.exp(self.px_r))
# KL Divergence
mean = torch.zeros_like(qz_m)
scale = torch.ones_like(qz_v)
kl_divergence_z = kl(Normal(qz_m, torch.sqrt(qz_v)),
Normal(mean, scale)).sum(dim=1)
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)),
Normal(local_l_mean,
torch.sqrt(local_l_var))).sum(dim=1)
kl_divergence = kl_divergence_z + kl_divergence_l
if is_labelled:
return reconst_loss, kl_divergence
reconst_loss = reconst_loss.view(self.n_labels, -1)
kl_divergence = kl_divergence.view(self.n_labels, -1)
if self.log_variational:
x_ = torch.log(1 + x)
probs = self.classifier(x_)
reconst_loss = (reconst_loss.t() * probs).sum(dim=1)
kl_divergence = (kl_divergence.t() * probs).sum(dim=1)
kl_divergence += kl(Multinomial(probs=probs),
Multinomial(probs=self.y_prior))
return reconst_loss, kl_divergence
class VAE(nn.Module):
r"""Variational auto-encoder model.
Args:
:n_input: Number of input genes.
:n_batch: Default: ``0``.
:n_labels: Default: ``0``.
:n_hidden: Number of hidden. Default: ``128``.
:n_latent: Default: ``1``.
:n_layers: Number of layers. Default: ``1``.
:dropout_rate: Default: ``0.1``.
:dispersion: Default: ``"gene"``.
:log_variational: Default: ``True``.
:reconstruction_loss: Default: ``"zinb"``.
Examples:
>>> gene_dataset = CortexDataset()
>>> vae = VAE(gene_dataset.nb_genes, n_batch=gene_dataset.n_batches * False,
... n_labels=gene_dataset.n_labels, use_cuda=True )
"""
def __init__(self, n_input, n_batch=0, n_labels=0, n_hidden=128, n_latent=10, n_layers=1, dropout_rate=0.1,
dispersion="gene", log_variational=True, reconstruction_loss="zinb"):
super(VAE, self).__init__()
self.dispersion = dispersion
self.n_latent = n_latent
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically desactivate if useless
self.n_batch = n_batch
self.n_labels = n_labels
self.n_latent_layers = 1
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
else: # gene-cell
pass
self.z_encoder = Encoder(n_input, n_latent, n_layers=n_layers, n_hidden=n_hidden,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input, 1, n_layers=1, n_hidden=n_hidden, dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent, n_input, n_cat_list=[n_batch], n_layers=n_layers, n_hidden=n_hidden,
dropout_rate=dropout_rate)
def get_latents(self, x, y=None):
return [self.sample_from_posterior_z(x, y)]
def sample_from_posterior_z(self, x, y=None):
x = torch.log(1 + x)
qz_m, qz_v, z = self.z_encoder(x, y) # y only used in VAEC
if not self.training:
z = qz_m
return z
def sample_from_posterior_l(self, x):
x = torch.log(1 + x)
ql_m, ql_v, library = self.l_encoder(x)
if not self.training:
library = ql_m
return library
def get_sample_scale(self, x, batch_index=None, y=None, n_samples=1):
qz_m, qz_v, z = self.z_encoder(torch.log(1 + x), y)
qz_m = qz_m.unsqueeze(0).expand((n_samples, qz_m.size(0), qz_m.size(1)))
qz_v = qz_v.unsqueeze(0).expand((n_samples, qz_v.size(0), qz_v.size(1)))
z = Normal(qz_m, qz_v).sample()
px = self.decoder.px_decoder(z, batch_index, y) # y only used in VAEC - won't work for batch index not None
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def get_sample_rate(self, x, batch_index=None, y=None, n_samples=1):
ql_m, ql_v, library = self.l_encoder(torch.log(1 + x), y)
ql_m = ql_m.unsqueeze(0).expand((n_samples, ql_m.size(0), ql_m.size(1)))
ql_v = ql_v.unsqueeze(0).expand((n_samples, ql_v.size(0), ql_v.size(1)))
library = Normal(ql_m, ql_v).sample()
px_scale = self.get_sample_scale(x, batch_index=batch_index, y=y, n_samples=n_samples)
return px_scale * torch.exp(library)
def _reconstruction_loss(self, x, px_rate, px_r, px_dropout, batch_index, y):
if self.dispersion == "gene-label":
px_r = F.linear(one_hot(y, self.n_labels), self.px_r) # px_r gets transposed - last dimension is nb genes
elif self.dispersion == "gene-batch":
px_r = F.linear(one_hot(batch_index, self.n_batch), self.px_r)
elif self.dispersion == "gene":
px_r = self.px_r
# Reconstruction Loss
if self.reconstruction_loss == 'zinb':
reconst_loss = -log_zinb_positive(x, px_rate, torch.exp(px_r), px_dropout)
elif self.reconstruction_loss == 'nb':
reconst_loss = -log_nb_positive(x, px_rate, torch.exp(px_r))
return reconst_loss
def forward(self, x, local_l_mean, local_l_var, batch_index=None, y=None):
# Parameters for z latent distribution
x_ = x
if self.log_variational:
x_ = torch.log(1 + x_)
# Sampling
qz_m, qz_v, z = self.z_encoder(x_)
ql_m, ql_v, library = self.l_encoder(x_)
px_scale, px_r, px_rate, px_dropout = self.decoder(self.dispersion, z, library, batch_index)
reconst_loss = self._reconstruction_loss(x, px_rate, px_r, px_dropout, batch_index, y)
# KL Divergence
mean = torch.zeros_like(qz_m)
scale = torch.ones_like(qz_v)
kl_divergence_z = kl(Normal(qz_m, torch.sqrt(qz_v)), Normal(mean, scale)).sum(dim=1)
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)), Normal(local_l_mean, torch.sqrt(local_l_var))).sum(dim=1)
kl_divergence = kl_divergence_z + kl_divergence_l
return reconst_loss, kl_divergence
class VAE(nn.Module):
r"""Variational auto-encoder model.
:param n_input: Number of input genes
:param n_batch: Number of batches
:param n_labels: Number of labels
:param n_hidden: Number of nodes per hidden layer
:param n_latent: Dimensionality of the latent space
:param n_layers: Number of hidden layers used for encoder and decoder NNs
:param dropout_rate: Dropout rate for neural networks
:param dispersion: One of the following
* ``'gene'`` - dispersion parameter of NB is constant per gene across cells
* ``'gene-batch'`` - dispersion can differ between different batches
* ``'gene-label'`` - dispersion can differ between different labels
* ``'gene-cell'`` - dispersion can differ for every gene in every cell
:param log_variational: Log variational distribution
:param reconstruction_loss: One of
* ``'nb'`` - Negative binomial distribution
* ``'zinb'`` - Zero-inflated negative binomial distribution
Examples:
>>> gene_dataset = CortexDataset()
>>> vae = VAE(gene_dataset.nb_genes, n_batch=gene_dataset.n_batches * False,
... n_labels=gene_dataset.n_labels, use_cuda=True )
"""
def __init__(self,
n_input: int,
n_batch: int = 0,
n_labels: int = 0,
n_hidden: int = 128,
n_latent: int = 10,
n_layers: int = 1,
dropout_rate: float = 0.1,
dispersion: str = "gene",
log_variational: bool = True,
reconstruction_loss: str = "zinb"):
super(VAE, self).__init__()
self.dispersion = dispersion
self.n_latent = n_latent
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically deactivate if useless
self.n_batch = n_batch
self.n_labels = n_labels
self.n_latent_layers = 1 # not sure what this is for, no usages?
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
else: # gene-cell
pass
# z encoder goes from the n_input-dimensional data to an n_latent-d
# latent space representation
self.z_encoder = Encoder(n_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
# l encoder goes from n_input-dimensional data to 1-d library size
self.l_encoder = Encoder(n_input,
1,
n_layers=1,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
# decoder goes from n_latent-dimensional space to n_input-d data
self.decoder = DecoderSCVI(n_latent,
n_input,
n_cat_list=[n_batch],
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
def get_latents(self, x, y=None):
r""" returns the result of ``sample_from_posterior_z`` inside a list
:param x: tensor of values with shape ``(batch_size, n_input)``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:return: one element list of tensor
:rtype: list of :py:class:`torch.Tensor`
"""
return [self.sample_from_posterior_z(x, y)]
def sample_from_posterior_z(self, x, y=None):
r""" samples the tensor of latent values from the posterior
#doesn't really sample, returns the means of the posterior distribution
:param x: tensor of values with shape ``(batch_size, n_input)``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:return: tensor of shape ``(batch_size, n_latent)``
:rtype: :py:class:`torch.Tensor`
"""
x = torch.log(1 + x)
qz_m, qz_v, z = self.z_encoder(x, y) # y only used in VAEC
if not self.training:
z = qz_m
return z
def sample_from_posterior_l(self, x):
r""" samples the tensor of library sizes from the posterior
#doesn't really sample, returns the tensor of the means of the posterior distribution
:param x: tensor of values with shape ``(batch_size, n_input)``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:return: tensor of shape ``(batch_size, 1)``
:rtype: :py:class:`torch.Tensor`
"""
x = torch.log(1 + x)
ql_m, ql_v, library = self.l_encoder(x)
if not self.training:
library = ql_m
return library
def get_sample_scale(self, x, batch_index=None, y=None, n_samples=1):
r"""Returns the tensor of predicted frequencies of expression
:param x: tensor of values with shape ``(batch_size, n_input)``
:param batch_index: array that indicates which batch the cells belong to with shape ``batch_size``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:param n_samples: number of samples
:return: tensor of predicted frequencies of expression with shape ``(batch_size, n_input)``
:rtype: :py:class:`torch.Tensor`
"""
qz_m, qz_v, z = self.z_encoder(torch.log(1 + x), y)
qz_m = qz_m.unsqueeze(0).expand(
(n_samples, qz_m.size(0), qz_m.size(1)))
qz_v = qz_v.unsqueeze(0).expand(
(n_samples, qz_v.size(0), qz_v.size(1)))
z = Normal(qz_m, qz_v).sample()
px = self.decoder.px_decoder(
z, batch_index,
y) # y only used in VAEC - won't work for batch index not None
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def get_sample_rate(self, x, batch_index=None, y=None, n_samples=1):
r"""Returns the tensor of means of the negative binomial distribution
:param x: tensor of values with shape ``(batch_size, n_input)``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:param batch_index: array that indicates which batch the cells belong to with shape ``batch_size``
:param n_samples: number of samples
:return: tensor of means of the negative binomial distribution with shape ``(batch_size, n_input)``
:rtype: :py:class:`torch.Tensor`
"""
ql_m, ql_v, library = self.l_encoder(torch.log(1 + x), y)
ql_m = ql_m.unsqueeze(0).expand(
(n_samples, ql_m.size(0), ql_m.size(1)))
ql_v = ql_v.unsqueeze(0).expand(
(n_samples, ql_v.size(0), ql_v.size(1)))
library = Normal(ql_m, ql_v).sample()
px_scale = self.get_sample_scale(x,
batch_index=batch_index,
y=y,
n_samples=n_samples)
return px_scale * torch.exp(library)
def _reconstruction_loss(self, x, px_rate, px_r, px_dropout, batch_index,
y):
if self.dispersion == "gene-label":
px_r = F.linear(
one_hot(y, self.n_labels),
self.px_r) # px_r gets transposed - last dimension is nb genes
elif self.dispersion == "gene-batch":
px_r = F.linear(one_hot(batch_index, self.n_batch), self.px_r)
elif self.dispersion == "gene":
px_r = self.px_r
# Reconstruction Loss
if self.reconstruction_loss == 'zinb':
reconst_loss = -log_zinb_positive(x, px_rate, torch.exp(px_r),
px_dropout)
elif self.reconstruction_loss == 'nb':
reconst_loss = -log_nb_positive(x, px_rate, torch.exp(px_r))
return reconst_loss
def forward(self, x, local_l_mean, local_l_var, batch_index=None, y=None):
r""" Returns the reconstruction loss and the Kullback divergences
:param x: tensor of values with shape (batch_size, n_input)
:param local_l_mean: tensor of means of the prior distribution of latent variable l
with shape (batch_size, 1)
:param local_l_var: tensor of variancess of the prior distribution of latent variable l
with shape (batch_size, 1)
:param batch_index: array that indicates which batch the cells belong to with shape ``batch_size``
:param y: tensor of cell-types labels with shape (batch_size, n_labels)
:return: the reconstruction loss and the Kullback divergences
:rtype: 2-tuple of :py:class:`torch.FloatTensor`
"""
# Parameters for z latent distribution
x_ = x
if self.log_variational:
x_ = torch.log(1 + x_)
# Sampling
qz_m, qz_v, z = self.z_encoder(x_)
ql_m, ql_v, library = self.l_encoder(x_)
px_scale, px_r, px_rate, px_dropout = self.decoder(
self.dispersion, z, library, batch_index)
reconst_loss = self._reconstruction_loss(x, px_rate, px_r, px_dropout,
batch_index, y)
# KL Divergence
mean = torch.zeros_like(qz_m)
scale = torch.ones_like(qz_v)
kl_divergence_z = kl(Normal(qz_m, torch.sqrt(qz_v)),
Normal(mean, scale)).sum(dim=1)
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)),
Normal(local_l_mean,
torch.sqrt(local_l_var))).sum(dim=1)
kl_divergence = kl_divergence_z + kl_divergence_l
return reconst_loss, kl_divergence
class SVAEC(nn.Module):
'''
"Stacked" variational autoencoder for classification - SVAEC
(from the stacked generative model M1 + M2)
'''
def __init__(self,
n_input,
n_labels,
n_hidden=128,
n_latent=10,
n_layers=1,
dropout_rate=0.1,
n_batch=0,
y_prior=None,
use_cuda=False):
super(SVAEC, self).__init__()
self.n_labels = n_labels
self.n_input = n_input
self.y_prior = y_prior if y_prior is not None else (
1 / self.n_labels) * torch.ones(self.n_labels)
# Automatically desactivate if useless
self.n_batch = 0 if n_batch == 1 else n_batch
self.z_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=n_latent,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=1,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_batch=n_batch)
self.dispersion = 'gene'
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
# Classifier takes n_latent as input
self.classifier = Classifier(n_latent, n_hidden, self.n_labels,
n_layers, dropout_rate)
self.encoder_z2_z1 = Encoder(n_input=n_latent,
n_cat=self.n_labels,
n_latent=n_latent,
n_layers=n_layers)
self.decoder_z1_z2 = Decoder(n_latent,
n_latent,
n_cat=self.n_labels,
n_layers=n_layers)
self.use_cuda = use_cuda and torch.cuda.is_available()
if self.use_cuda:
self.cuda()
self.y_prior = self.y_prior.cuda()
def classify(self, x):
x_ = torch.log(1 + x)
qz_m, _, z = self.z_encoder(x_)
if self.training:
return self.classifier(z)
else:
return self.classifier(qz_m)
def sample_from_posterior_z(self, x, y=None):
x = torch.log(1 + x)
# Here we compute as little as possible to have q(z|x)
qz_m, qz_v, z = self.z_encoder(x)
return z
def sample_from_posterior_l(self, x):
x = torch.log(1 + x)
# Here we compute as little as possible to have q(z|x)
ql_m, ql_v, library = self.l_encoder(x)
return library
def get_sample_scale(self, x, y=None, batch_index=None):
x = torch.log(1 + x)
z = self.sample_from_posterior_z(x, y)
px = self.decoder.px_decoder(z, batch_index, y)
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def get_sample_rate(self, x, y=None, batch_index=None):
x = torch.log(1 + x)
z = self.sample_from_posterior_z(x)
library = self.sample_from_posterior_l(x)
px = self.decoder.px_decoder(z, batch_index, y)
return self.decoder.px_scale_decoder(px) * torch.exp(library)
def forward(self, x, local_l_mean, local_l_var, batch_index=None, y=None):
is_labelled = False if y is None else True
xs, ys = (x, y)
xs_ = torch.log(1 + xs)
qz1_m, qz1_v, z1_ = self.z_encoder(xs_)
z1 = z1_
# Enumerate choices of label
if not is_labelled:
ys = enumerate_discrete(xs, self.n_labels)
xs = xs.repeat(self.n_labels, 1)
if batch_index is not None:
batch_index = batch_index.repeat(self.n_labels, 1)
local_l_var = local_l_var.repeat(self.n_labels, 1)
local_l_mean = local_l_mean.repeat(self.n_labels, 1)
qz1_m = qz1_m.repeat(self.n_labels, 1)
qz1_v = qz1_v.repeat(self.n_labels, 1)
z1 = z1.repeat(self.n_labels, 1)
else:
ys = one_hot(ys, self.n_labels)
xs_ = torch.log(1 + xs)
qz2_m, qz2_v, z2 = self.encoder_z2_z1(z1, ys)
pz1_m, pz1_v = self.decoder_z1_z2(z2, ys)
# Sampling
ql_m, ql_v, library = self.l_encoder(xs_) # let's keep that ind. of y
px_scale, px_rate, px_dropout = self.decoder(self.dispersion, z1,
library, batch_index)
reconst_loss = -log_zinb_positive(xs, px_rate, torch.exp(self.px_r),
px_dropout)
# KL Divergence
mean = torch.zeros_like(qz2_m)
scale = torch.ones_like(qz2_v)
kl_divergence_z2 = kl(Normal(qz2_m, torch.sqrt(qz2_v)),
Normal(mean, scale)).sum(dim=1)
loss_z1 = (-Normal(pz1_m, torch.sqrt(pz1_v)).log_prob(z1) +
Normal(qz1_m, torch.sqrt(qz1_v)).log_prob(z1)).sum(dim=1)
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)),
Normal(local_l_mean,
torch.sqrt(local_l_var))).sum(dim=1)
kl_divergence = kl_divergence_z2 + loss_z1 + kl_divergence_l
if is_labelled:
return reconst_loss, kl_divergence
reconst_loss = reconst_loss.view(self.n_labels, -1)
kl_divergence = kl_divergence.view(self.n_labels, -1)
probs = self.classifier(z1_)
reconst_loss = (reconst_loss.t() * probs).sum(dim=1)
kl_divergence = (kl_divergence.t() * probs).sum(dim=1)
kl_divergence += kl(Multinomial(probs=probs),
Multinomial(probs=self.y_prior))
return reconst_loss, kl_divergence
def __init__(
self,
RNA_input: int,
ATAC_input: int = 0,
n_batch: int = 0,
n_labels: int = 0,
n_hidden: int = 128,
n_latent: int = 10,
n_layers: int = 1,
n_centroids: int = 20,
n_alfa: float = 1.0,
dropout_rate: float = 0.1,
mode = "vae",
dispersion: str = "gene",
log_variational: bool = True,
reconstruction_loss: str = "zinb",
):
super().__init__()
self.mode = mode
self.dispersion = dispersion
self.n_latent = n_latent
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically deactivate if useless
self.n_input_atac = ATAC_input
self.n_input_RNA = RNA_input
self.n_batch = n_batch
self.n_labels = n_labels
self.n_centroids = n_centroids
self.alfa = n_alfa
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(RNA_input))
self.p_atac_r = torch.nn.Parameter(torch.randn(ATAC_input))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(RNA_input, n_batch))
self.p_atac_r = torch.nn.Parameter(torch.randn(ATAC_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(RNA_input, n_labels))
self.p_atac_r = torch.nn.Parameter(torch.randn(ATAC_input, n_labels))
elif self.dispersion == "gene-cell":
pass
else:
raise ValueError(
"dispersion must be one of ['gene', 'gene-batch',"
" 'gene-label', 'gene-cell'], but input was "
"{}.format(self.dispersion)"
)
if self.mode == "vae":
# z encoder goes from the n_input-dimensional data to an n_latent-d
# latent space representation
self.z_encoder = Encoder(
RNA_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate,
)
# l encoder goes from n_input-dimensional data to 1-d library size
self.l_encoder = Encoder(
RNA_input, 1, n_layers=1, n_hidden=n_hidden, dropout_rate=dropout_rate
)
# decoder goes from n_latent-dimensional space to n_input-d data
self.decoder = DecoderSCVI(
n_latent,
RNA_input,
n_cat_list=[n_batch],
n_layers=n_layers,
n_hidden=n_hidden,
)
elif self.mode == "mm-vae":
if ATAC_input <= 0:
raise ValueError("Input size of ATAC channel should be positive value,"
"but input was {}.format(self.ATAC_input)"
)
# init c_params
self.pi = nn.Parameter(torch.ones(n_centroids) / n_centroids) # pc
self.mu_c = nn.Parameter(torch.zeros(n_latent, n_centroids)) # mu
self.var_c = nn.Parameter(torch.ones(n_latent, n_centroids)) # sigma^2
self.RNA_encoder = Encoder(
RNA_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate,
)
self.ATAC_encoder = Encoder(
ATAC_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate,
)
self.RNA_ATAC_encoder = Multi_Encoder(
RNA_input,
ATAC_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate,
)
self.RNA_ATAC_decoder = Multi_Decoder(
n_latent,
RNA_input,
ATAC_input,
n_cat_list=[n_batch],
n_layers=n_layers,
n_hidden=n_hidden,
)
else:
raise ValueError(
"mode must be one of ['vae', 'mm-vae'"
" ], but input was "
"{}.format(self.mode)"
)
n_input = gene_dataset.nb_genes
z_encoder = Encoder(n_input,
n_latent,
n_layers=n_layers,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
l_encoder = Encoder(n_input,
1,
n_layers=1,
n_hidden=n_hidden,
dropout_rate=dropout_rate)
decoder = DecoderSCVI(n_latent,
n_input,
n_cat_list=[n_batch],
n_layers=n_layers,
n_hidden=n_hidden)
y = None
x = torch.from_numpy(gene_dataset.X)
x_ = x
dispersion = "gene"
batch_index = None
qz_m, qz_v, z = z_encoder(x_, y)
ql_m, ql_v, library = l_encoder(x_)
px_scale, px_r, px_rate, px_dropout = decoder(dispersion, z, library,
batch_index, y)
class VAEF(VAE):
r"""Variational auto-encoder model.
Args:
:n_input: Number of input genes for scRNA-seq data.
:n_input_fish: Number of input genes for smFISH data
:n_batch: Default: ``0``.
:n_labels: Default: ``0``.
:n_hidden: Number of hidden. Default: ``128``.
:n_latent: Default: ``1``.
:n_layers: Number of layers. Default: ``1``.
:dropout_rate: Default: ``0.1``.
:dispersion: Default: ``"gene"``.
:log_variational: Default: ``True``.
:reconstruction_loss: Default: ``"zinb"``.
:reconstruction_loss_fish: Default: ``"poisson"``.
Examples:
>>> gene_dataset_seq = CortexDataset()
>>> gene_dataset_fish = SmfishDataset()
>>> vae = VAE(gene_dataset_seq.nb_genes, gene_dataset_fish.nb_genes,
... n_labels=gene_dataset.n_labels, use_cuda=True )
"""
def __init__(self,
n_input,
indexes_fish_train=None,
n_batch=0,
n_labels=0,
n_hidden=128,
n_latent=10,
n_layers=1,
n_layers_decoder=1,
dropout_rate=0.3,
dispersion="gene",
log_variational=True,
reconstruction_loss="zinb",
reconstruction_loss_fish="poisson",
model_library=False):
super(VAEF, self).__init__(n_input,
dispersion=dispersion,
n_latent=n_hidden,
n_hidden=n_hidden,
log_variational=log_variational,
dropout_rate=dropout_rate,
n_layers=1,
reconstruction_loss=reconstruction_loss,
n_batch=n_batch,
n_labels=n_labels)
self.n_input = n_input
self.n_input_fish = len(indexes_fish_train)
self.indexes_to_keep = indexes_fish_train
self.reconstruction_loss_fish = reconstruction_loss_fish
self.model_library = model_library
self.n_latent = n_latent
# First layer of the encoder isn't shared
self.z_encoder_fish = Encoder(self.n_input_fish,
n_hidden,
n_hidden=n_hidden,
n_layers=1,
dropout_rate=dropout_rate)
# The last layers of the encoder are shared
self.z_final_encoder = Encoder(n_hidden,
n_latent,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.l_encoder_fish = Encoder(self.n_input_fish,
1,
n_hidden=n_hidden,
n_layers=1,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input,
1,
n_hidden=n_hidden,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_layers=n_layers_decoder,
n_hidden=n_hidden,
n_cat_list=[n_batch],
dropout_rate=dropout_rate)
self.classifier = Classifier(n_latent,
n_labels=n_labels,
n_hidden=128,
n_layers=3)
def get_latents(self, x, y=None):
return [self.sample_from_posterior_z(x, y)]
def sample_from_posterior_z(self, x, y=None, mode="scRNA"):
x = torch.log(1 + x)
# First layer isn't shared
if mode == "scRNA":
z, _, _ = self.z_encoder(x)
elif mode == "smFISH":
z, _, _ = self.z_encoder_fish(x[:, self.indexes_to_keep])
# The last layers of the encoder are shared
qz_m, qz_v, z = self.z_final_encoder(z)
if not self.training:
z = qz_m
return z
def sample_from_posterior_l(self, x, mode="scRNA"):
x = torch.log(1 + x)
if mode == "scRNA":
ql_m, ql_v, library = self.l_encoder(x)
elif mode == "smFISH":
ql_m, ql_v, library = self.l_encoder_fish(x)
return library
def get_sample_scale(self, x, mode="scRNA", batch_index=None, y=None):
z = self.sample_from_posterior_z(x, y, mode) # y only used in VAEC
px = self.decoder.px_decoder(z, batch_index, y) # y only used in VAEC
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def get_sample_rate(self, x, y=None, mode="scRNA"):
if mode == "scRNA":
library = torch.log(torch.sum(x, dim=1)).view(-1, 1)
batch_index = torch.zeros_like(library)
else:
library = torch.log(torch.sum(x[:, self.indexes_to_keep],
dim=1)).view(-1, 1)
batch_index = torch.ones_like(library)
if self.model_library:
library = self.sample_from_posterior_l(x, mode=mode)
px_scale = self.get_sample_scale(x, batch_index=batch_index, y=y)
return px_scale * torch.exp(library)
def get_sample_rate_fish(self, x, y=None):
library = torch.log(torch.sum(x[:, self.indexes_to_keep],
dim=1)).view(-1, 1)
batch_index = torch.ones_like(library)
if self.model_library:
library = self.sample_from_posterior_l(x, mode="smFISH")
px_scale = self.get_sample_scale(x,
mode="smFISH",
batch_index=batch_index,
y=y)
px_scale = px_scale[:, self.indexes_to_keep] / torch.sum(
px_scale[:, self.indexes_to_keep], dim=1).view(-1, 1)
return px_scale * torch.exp(library)
def classify(self, x, mode="scRNA"):
z = self.sample_from_posterior_z(x, mode)
return self.classifier(z)
def _reconstruction_loss(self,
x,
px_rate,
px_r,
px_dropout,
batch_index,
y,
mode="scRNA",
weighting=1):
if self.dispersion == "gene-label":
px_r = F.linear(
one_hot(y, self.n_labels),
self.px_r) # px_r gets transposed - last dimension is nb genes
elif self.dispersion == "gene-batch":
px_r = F.linear(one_hot(batch_index, self.n_batch), self.px_r)
elif self.dispersion == "gene":
px_r = self.px_r
# Reconstruction Loss
if mode == "scRNA":
if self.reconstruction_loss == 'zinb':
reconst_loss = -log_zinb_positive(x, px_rate, torch.exp(px_r),
px_dropout)
elif self.reconstruction_loss == 'nb':
reconst_loss = -log_nb_positive(x, px_rate, torch.exp(px_r))
else:
if self.reconstruction_loss_fish == 'poisson':
reconst_loss = -torch.sum(Poisson(px_rate).log_prob(x), dim=1)
elif self.reconstruction_loss_fish == 'gaussian':
reconst_loss = -torch.sum(Normal(px_rate, 10).log_prob(x),
dim=1)
return reconst_loss
def forward(self,
x,
local_l_mean,
local_l_var,
batch_index=None,
y=None,
mode="scRNA",
weighting=1):
x_ = x
if self.log_variational:
x_ = torch.log(1 + x_)
# Sampling
if mode == "scRNA":
qz_m, qz_v, z = self.z_encoder(x_)
library = torch.log(torch.sum(x, dim=1)).view(-1, 1)
batch_index = torch.zeros_like(library)
if mode == "smFISH":
qz_m, qz_v, z = self.z_encoder_fish(x_[:, self.indexes_to_keep])
library = torch.log(torch.sum(x[:, self.indexes_to_keep],
dim=1)).view(-1, 1)
batch_index = torch.ones_like(library)
if self.model_library:
if mode == "scRNA":
ql_m, ql_v, library = self.l_encoder(x_)
elif mode == "smFISH":
ql_m, ql_v, library = self.l_encoder_fish(
x_[:, self.indexes_to_keep])
qz_m, qz_v, z = self.z_final_encoder(z)
px_scale, px_r, px_rate, px_dropout = self.decoder(
self.dispersion, z, library, batch_index)
# rescaling the expected frequencies
if mode == "smFISH":
if self.model_library:
px_rate = px_scale[:,
self.indexes_to_keep] * torch.exp(library)
reconst_loss = self._reconstruction_loss(
x[:, self.indexes_to_keep], px_rate, px_r, px_dropout,
batch_index, y, mode)
else:
px_scale = px_scale[:, self.indexes_to_keep] / torch.sum(
px_scale[:, self.indexes_to_keep], dim=1).view(-1, 1)
px_rate = px_scale * torch.exp(library)
reconst_loss = self._reconstruction_loss(
x[:, self.indexes_to_keep], px_rate, px_r, px_dropout,
batch_index, y, mode)
else:
reconst_loss = self._reconstruction_loss(x, px_rate, px_r,
px_dropout, batch_index,
y, mode, weighting)
# KL Divergence
mean = torch.zeros_like(qz_m)
scale = torch.ones_like(qz_v)
kl_divergence_z = kl(Normal(qz_m, torch.sqrt(qz_v)),
Normal(mean, scale)).sum(dim=1)
if self.model_library:
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)),
Normal(local_l_mean,
torch.sqrt(local_l_var))).sum(dim=1)
kl_divergence = kl_divergence_z + kl_divergence_l
else:
kl_divergence = kl_divergence_z
return reconst_loss, kl_divergence
class VAEF(VAE):
r"""Variational auto-encoder model.
Args:
:n_input: Number of input genes for scRNA-seq data.
:n_input_fish: Number of input genes for smFISH data
:n_batch: Default: ``0``.
:n_labels: Default: ``0``.
:n_hidden: Number of hidden. Default: ``128``.
:n_latent: Default: ``1``.
:n_layers: Number of layers. Default: ``1``.
:dropout_rate: Default: ``0.1``.
:dispersion: Default: ``"gene"``.
:log_variational: Default: ``True``.
:reconstruction_loss: Default: ``"zinb"``.
:reconstruction_loss_fish: Default: ``"poisson"``.
Examples:
>>> gene_dataset_seq = CortexDataset()
>>> gene_dataset_fish = SmfishDataset()
>>> vae = VAE(gene_dataset_seq.nb_genes, gene_dataset_fish.nb_genes,
... n_labels=gene_dataset.n_labels, use_cuda=True )
"""
def __init__(self,
n_input,
indexes_fish_train=None,
n_batch=0,
n_labels=0,
n_hidden=128,
n_latent=10,
n_layers=1,
n_layers_decoder=1,
dropout_rate=0.3,
dispersion="gene",
log_variational=True,
reconstruction_loss="zinb",
reconstruction_loss_fish="poisson",
model_library=False):
super().__init__(n_input,
dispersion=dispersion,
n_latent=n_hidden,
n_hidden=n_hidden,
log_variational=log_variational,
dropout_rate=dropout_rate,
n_layers=1,
reconstruction_loss=reconstruction_loss,
n_batch=n_batch,
n_labels=n_labels)
self.n_input = n_input
self.n_input_fish = len(indexes_fish_train)
self.indexes_to_keep = indexes_fish_train
self.reconstruction_loss_fish = reconstruction_loss_fish
self.model_library = model_library
self.n_latent = n_latent
# First layer of the encoder isn't shared
self.z_encoder_fish = Encoder(self.n_input_fish,
n_hidden,
n_hidden=n_hidden,
n_layers=1,
dropout_rate=dropout_rate)
# The last layers of the encoder are shared
self.z_final_encoder = Encoder(n_hidden,
n_latent,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.l_encoder_fish = Encoder(self.n_input_fish,
1,
n_hidden=n_hidden,
n_layers=1,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input,
1,
n_hidden=n_hidden,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_layers=n_layers_decoder,
n_hidden=n_hidden,
n_cat_list=[n_batch])
self.classifier = Classifier(n_latent,
n_labels=n_labels,
n_hidden=128,
n_layers=3)
def get_latents(self, x, y=None):
r""" returns the result of ``sample_from_posterior_z`` inside a list
:param x: tensor of values with shape ``(batch_size, n_input)``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:return: one element list of tensor
:rtype: list of :py:class:`torch.Tensor`
"""
return [self.sample_from_posterior_z(x, y)]
def sample_from_posterior_z(self, x, y=None, mode="scRNA"):
r""" samples the tensor of latent values from the posterior
#doesn't really sample, returns the mean of the posterior distribution
:param x: tensor of values with shape ``(batch_size, n_input)``
or ``(batch_size, n_input_fish)`` depending on the mode
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:param mode: string that indicates the type of data we analyse
:return: tensor of shape ``(batch_size, n_latent)``
:rtype: :py:class:`torch.Tensor`
"""
x = torch.log(1 + x)
# First layer isn't shared
if mode == "scRNA":
z, _, _ = self.z_encoder(x)
elif mode == "smFISH":
z, _, _ = self.z_encoder_fish(x[:, self.indexes_to_keep])
# The last layers of the encoder are shared
qz_m, qz_v, z = self.z_final_encoder(z)
if not self.training:
z = qz_m
return z
def sample_from_posterior_l(self, x, mode="scRNA"):
r""" samples the tensor of library sizes from the posterior
#doesn't really sample, returns the tensor of the means of the posterior distribution
:param x: tensor of values with shape ``(batch_size, n_input)``
or ``(batch_size, n_input_fish)`` depending on the mode
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:param mode: string that indicates the type of data we analyse
:return: tensor of shape ``(batch_size, 1)``
:rtype: :py:class:`torch.Tensor`
"""
x = torch.log(1 + x)
if mode == "scRNA":
ql_m, ql_v, library = self.l_encoder(x)
elif mode == "smFISH":
ql_m, ql_v, library = self.l_encoder_fish(x)
return library
def get_sample_scale(self, x, mode="scRNA", batch_index=None, y=None):
r"""Returns the tensor of predicted frequencies of expression
:param x: tensor of values with shape ``(batch_size, n_input)``
or ``(batch_size, n_input_fish)`` depending on the mode
:param mode: string that indicates the type of data we analyse
:param batch_index: array that indicates which batch the cells belong to with shape ``batch_size``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:return: tensor of predicted frequencies of expression with shape ``(batch_size, n_input)``
or ``(batch_size, n_input_fish)`` depending on the mode
:rtype: :py:class:`torch.Tensor`
"""
z = self.sample_from_posterior_z(x, y, mode) # y only used in VAEC
px = self.decoder.px_decoder(z, batch_index, y) # y only used in VAEC
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def get_sample_rate(self, x, y=None, mode="scRNA"):
r"""Returns the tensor of means of the negative binomial distribution
:param x: tensor of values with shape ``(batch_size, n_input)``
or ``(batch_size, n_input_fish)`` depending on the mode
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:param mode: string that indicates the type of data we analyse
:return: tensor of means of the negative binomial distribution with shape ``(batch_size, n_input)``
or ``(batch_size, n_input_fish)`` depending on the mode
:rtype: :py:class:`torch.Tensor`
"""
if mode == "scRNA":
library = torch.log(torch.sum(x, dim=1)).view(-1, 1)
batch_index = torch.zeros_like(library)
else:
library = torch.log(torch.sum(x[:, self.indexes_to_keep],
dim=1)).view(-1, 1)
batch_index = torch.ones_like(library)
if self.model_library:
library = self.sample_from_posterior_l(x, mode=mode)
px_scale = self.get_sample_scale(x, batch_index=batch_index, y=y)
return px_scale * torch.exp(library)
def get_sample_rate_fish(self, x, y=None):
r"""Returns the tensor of means of the negative binomial distribution
:param x: tensor of values with shape ``(batch_size, n_input_fish)``
:param y: tensor of cell-types labels with shape ``(batch_size, n_labels)``
:return: tensor of means of the negative binomial distribution with shape ``(batch_size, n_input_fish)``
:rtype: :py:class:`torch.Tensor`
"""
library = torch.log(torch.sum(x[:, self.indexes_to_keep],
dim=1)).view(-1, 1)
batch_index = torch.ones_like(library)
if self.model_library:
library = self.sample_from_posterior_l(x, mode="smFISH")
px_scale = self.get_sample_scale(x,
mode="smFISH",
batch_index=batch_index,
y=y)
px_scale = px_scale[:, self.indexes_to_keep] / torch.sum(
px_scale[:, self.indexes_to_keep], dim=1).view(-1, 1)
return px_scale * torch.exp(library)
def classify(self, x, mode="scRNA"):
r"""Classifies the cells based on their latent representation
#for each cell, it gives the probability distribution over the different labels
:param x: tensor of values with shape (batch_size, n_input)
or ``(batch_size, n_input_fish)`` depending on the mode
:param mode: string that indicates the type of data we analyse
:return: tensor of probabilities with shape``(batch_size, n_labels)``
:rtype: :py:class:`torch.Tensor`
"""
z = self.sample_from_posterior_z(x, mode)
return self.classifier(z)
def _reconstruction_loss(self,
x,
px_rate,
px_r,
px_dropout,
batch_index,
y,
mode="scRNA",
weighting=1):
if self.dispersion == "gene-label":
px_r = F.linear(
one_hot(y, self.n_labels),
self.px_r) # px_r gets transposed - last dimension is nb genes
elif self.dispersion == "gene-batch":
px_r = F.linear(one_hot(batch_index, self.n_batch), self.px_r)
elif self.dispersion == "gene":
px_r = self.px_r
# Reconstruction Loss
if mode == "scRNA":
if self.reconstruction_loss == 'zinb':
reconst_loss = -log_zinb_positive(x, px_rate, torch.exp(px_r),
px_dropout)
elif self.reconstruction_loss == 'nb':
reconst_loss = -log_nb_positive(x, px_rate, torch.exp(px_r))
else:
if self.reconstruction_loss_fish == 'poisson':
reconst_loss = -torch.sum(Poisson(px_rate).log_prob(x), dim=1)
elif self.reconstruction_loss_fish == 'gaussian':
reconst_loss = -torch.sum(Normal(px_rate, 10).log_prob(x),
dim=1)
return reconst_loss
def forward(self,
x,
local_l_mean,
local_l_var,
batch_index=None,
y=None,
mode="scRNA",
weighting=1):
r""" Returns the reconstruction loss and the Kullback divergences
:param x: tensor of values with shape ``(batch_size, n_input)``
or ``(batch_size, n_input_fish)`` depending on the mode
:param local_l_mean: tensor of means of the prior distribution of latent variable l
with shape (batch_size, 1)
:param local_l_var: tensor of variances of the prior distribution of latent variable l
with shape (batch_size, 1)
:param batch_index: array that indicates which batch the cells belong to with shape ``batch_size``
:param y: tensor of cell-types labels with shape (batch_size, n_labels)
:param mode: string that indicates the type of data we analyse
:param weighting: used in none of these methods
:return: the reconstruction loss and the Kullback divergences
:rtype: 2-tuple of :py:class:`torch.FloatTensor`
"""
x_ = x
if self.log_variational:
x_ = torch.log(1 + x_)
# Sampling
if mode == "scRNA":
qz_m, qz_v, z = self.z_encoder(x_)
library = torch.log(torch.sum(x, dim=1)).view(-1, 1)
batch_index = torch.zeros_like(library)
if mode == "smFISH":
qz_m, qz_v, z = self.z_encoder_fish(x_[:, self.indexes_to_keep])
library = torch.log(torch.sum(x[:, self.indexes_to_keep],
dim=1)).view(-1, 1)
batch_index = torch.ones_like(library)
if self.model_library:
if mode == "scRNA":
ql_m, ql_v, library = self.l_encoder(x_)
elif mode == "smFISH":
ql_m, ql_v, library = self.l_encoder_fish(
x_[:, self.indexes_to_keep])
qz_m, qz_v, z = self.z_final_encoder(z)
px_scale, px_r, px_rate, px_dropout = self.decoder(
self.dispersion, z, library, batch_index)
# rescaling the expected frequencies
if mode == "smFISH":
if self.model_library:
px_rate = px_scale[:,
self.indexes_to_keep] * torch.exp(library)
reconst_loss = self._reconstruction_loss(
x[:, self.indexes_to_keep], px_rate, px_r, px_dropout,
batch_index, y, mode)
else:
px_scale = px_scale[:, self.indexes_to_keep] / torch.sum(
px_scale[:, self.indexes_to_keep], dim=1).view(-1, 1)
px_rate = px_scale * torch.exp(library)
reconst_loss = self._reconstruction_loss(
x[:, self.indexes_to_keep], px_rate, px_r, px_dropout,
batch_index, y, mode)
else:
reconst_loss = self._reconstruction_loss(x, px_rate, px_r,
px_dropout, batch_index,
y, mode, weighting)
# KL Divergence
mean = torch.zeros_like(qz_m)
scale = torch.ones_like(qz_v)
kl_divergence_z = kl(Normal(qz_m, torch.sqrt(qz_v)),
Normal(mean, scale)).sum(dim=1)
if self.model_library:
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)),
Normal(local_l_mean,
torch.sqrt(local_l_var))).sum(dim=1)
kl_divergence = kl_divergence_z + kl_divergence_l
else:
kl_divergence = kl_divergence_z
return reconst_loss, kl_divergence
class CVAE(VAE):
r"""A conditional variational autoencoder model,
Args:
:n_input: Number of input genes.
:n_batch: Default: ``0``.
:n_labels: Default: ``0``.
:n_hidden: Number of hidden. Default: ``128``.
:n_latent: Default: ``1``.
:n_layers: Number of layers. Default: ``1``.
:dropout_rate: Default: ``0.1``.
:dispersion: Default: ``"gene"``.
:log_variational: Default: ``True``.
:reconstruction_loss: Default: ``"zinb"``.
:y_prior: Default: None, but will be initialized to uniform probability over the cell types if not specified
Examples:
>>> gene_dataset = CortexDataset()
>>> vaec = VAEC(gene_dataset.nb_genes, n_batch=gene_dataset.n_batches * False,
... n_labels=gene_dataset.n_labels)
>>> gene_dataset = SyntheticDataset(n_labels=3)
>>> vaec = VAEC(gene_dataset.nb_genes, n_batch=gene_dataset.n_batches * False,
... n_labels=3, y_prior=torch.tensor([[0.1,0.5,0.4]]))
"""
def __init__(self, n_input, n_batch, n_labels, n_hidden=128, n_latent=10, n_layers=1, dropout_rate=0.1,
y_prior=None, dispersion="gene", log_variational=True, reconstruction_loss="zinb"):
super(CVAE, self).__init__(n_input, n_batch, n_labels, n_hidden=n_hidden, n_latent=n_latent, n_layers=n_layers,
dropout_rate=dropout_rate, dispersion=dispersion, log_variational=log_variational,
reconstruction_loss=reconstruction_loss)
self.z_encoder = Encoder(n_input, n_latent, n_cat_list=[n_batch, n_labels], n_hidden=n_hidden, n_layers=n_layers,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent, n_input, n_cat_list=[n_batch, n_labels], n_layers=n_layers,
n_hidden=n_hidden, dropout_rate=dropout_rate)
self.y_prior = torch.nn.Parameter(
y_prior if y_prior is not None else (1 / n_labels) * torch.ones(1, n_labels), requires_grad=False
)
def get_sample_scale(self, x, batch_index=None, y=None, n_samples=1):
qz_m, qz_v, z = self.z_encoder(torch.log(1 + x), batch_index, y)
qz_m = qz_m.unsqueeze(0).expand((n_samples, qz_m.size(0), qz_m.size(1)))
qz_v = qz_v.unsqueeze(0).expand((n_samples, qz_v.size(0), qz_v.size(1)))
z = Normal(qz_m, qz_v).sample()
px = self.decoder.px_decoder(z, batch_index, y) # y only used in VAEC - won't work for batch index not None
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def forward(self, x, local_l_mean, local_l_var, batch_index=None, y=None):
# Prepare for sampling
x_ = torch.log(1 + x)
ql_m, ql_v, library = self.l_encoder(x_)
# Enumerate choices of label
ys, xs, library_s, batch_index_s = (
broadcast_labels(
y, x, library, batch_index, n_broadcast=self.n_labels
)
)
if self.log_variational:
xs_ = torch.log(1 + xs)
# Sampling
qz_m, qz_v, zs = self.z_encoder(xs_, batch_index_s, ys)
px_scale, px_r, px_rate, px_dropout = self.decoder(self.dispersion, zs, library_s, batch_index_s, ys)
reconst_loss = self._reconstruction_loss(xs, px_rate, px_r, px_dropout, batch_index_s, ys)
# KL Divergence
mean = torch.zeros_like(qz_m)
scale = torch.ones_like(qz_v)
kl_divergence_z = kl(Normal(qz_m, torch.sqrt(qz_v)), Normal(mean, scale)).sum(dim=1)
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)), Normal(local_l_mean, torch.sqrt(local_l_var))).sum(dim=1)
return reconst_loss, kl_divergence_z + kl_divergence_l
class VAE(nn.Module):
def __init__(self,
n_input,
n_hidden=128,
n_latent=10,
n_layers=1,
dropout_rate=0.1,
dispersion="gene",
log_variational=True,
reconstruction_loss="zinb",
n_batch=0,
n_labels=0,
use_cuda=False):
super(VAE, self).__init__()
self.dispersion = dispersion
self.log_variational = log_variational
self.reconstruction_loss = reconstruction_loss
# Automatically desactivate if useless
self.n_batch = 0 if n_batch == 1 else n_batch
self.n_labels = n_labels
if self.dispersion == "gene":
self.px_r = torch.nn.Parameter(torch.randn(n_input, ))
elif self.dispersion == "gene-batch":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_batch))
elif self.dispersion == "gene-label":
self.px_r = torch.nn.Parameter(torch.randn(n_input, n_labels))
else: # gene-cell
pass
self.z_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=n_latent,
n_layers=n_layers,
dropout_rate=dropout_rate)
self.l_encoder = Encoder(n_input,
n_hidden=n_hidden,
n_latent=1,
n_layers=1,
dropout_rate=dropout_rate)
self.decoder = DecoderSCVI(n_latent,
n_input,
n_hidden=n_hidden,
n_layers=n_layers,
dropout_rate=dropout_rate,
n_batch=n_batch)
self.use_cuda = use_cuda and torch.cuda.is_available()
if self.use_cuda:
self.cuda()
def sample_from_posterior_z(self, x, y=None):
x = torch.log(1 + x)
# Here we compute as little as possible to have q(z|x)
qz_m, qz_v, z = self.z_encoder(x)
return z
def sample_from_posterior_l(self, x):
x = torch.log(1 + x)
# Here we compute as little as possible to have q(z|x)
ql_m, ql_v, library = self.l_encoder(x)
return library
def get_sample_scale(self, x, y=None, batch_index=None):
x = torch.log(1 + x)
z = self.sample_from_posterior_z(x)
px = self.decoder.px_decoder(z, batch_index)
px_scale = self.decoder.px_scale_decoder(px)
return px_scale
def get_sample_rate(self, x, y=None, batch_index=None):
x = torch.log(1 + x)
z = self.sample_from_posterior_z(x)
library = self.sample_from_posterior_l(x)
px = self.decoder.px_decoder(z, batch_index)
return self.decoder.px_scale_decoder(px) * torch.exp(library)
def sample(self, z):
return self.px_scale_decoder(z)
def forward(self,
x,
local_l_mean,
local_l_var,
batch_index=None,
y=None): # same signature as loss
# Parameters for z latent distribution
x_ = x
if self.log_variational:
x_ = torch.log(1 + x_)
# Sampling
qz_m, qz_v, z = self.z_encoder(x_)
ql_m, ql_v, library = self.l_encoder(x_)
if self.dispersion == "gene-cell":
px_scale, self.px_r, px_rate, px_dropout = self.decoder(
self.dispersion, z, library, batch_index)
else: # self.dispersion == "gene", "gene-batch", "gene-label"
px_scale, px_rate, px_dropout = self.decoder(
self.dispersion, z, library, batch_index)
if self.dispersion == "gene-label":
px_r = F.linear(
one_hot(y, self.n_labels),
self.px_r) # px_r gets transposed - last dimension is nb genes
elif self.dispersion == "gene-batch":
px_r = F.linear(one_hot(batch_index, self.n_batch), self.px_r)
else:
px_r = self.px_r
# Reconstruction Loss
if self.reconstruction_loss == 'zinb':
reconst_loss = -log_zinb_positive(x, px_rate, torch.exp(px_r),
px_dropout)
elif self.reconstruction_loss == 'nb':
reconst_loss = -log_nb_positive(x, px_rate, torch.exp(px_r))
# KL Divergence
mean = torch.zeros_like(qz_m)
scale = torch.ones_like(qz_v)
kl_divergence_z = kl(Normal(qz_m, torch.sqrt(qz_v)),
Normal(mean, scale)).sum(dim=1)
kl_divergence_l = kl(Normal(ql_m, torch.sqrt(ql_v)),
Normal(local_l_mean,
torch.sqrt(local_l_var))).sum(dim=1)
kl_divergence = kl_divergence_z + kl_divergence_l
return reconst_loss, kl_divergence
