def __getitem__(self, index):
window = slice(self.index[index],
min(self.index[index + 1], self.index[index] + 64))
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
tertiary, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
tertiary = tertiary[:, 1] / 100
protein = SubgraphStructure(
torch.zeros(tertiary.size(0), dtype=torch.long))
#neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(torch.long))
distances, _ = scatter.pairwise_no_pad(
lambda x, y: (x - y).norm(dim=1), tertiary, protein.indices)
distances = distances[:, None]
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
#assert neighbours.connections.max() < primary_onehot.size(0)
inputs = (PackedTensor(angles.permute(1, 0).contiguous()),
PackedTensor(distances), protein)
return inputs
def __getitem__(self, index):
window = slice(self.index[index], self.index[index + 1])
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
distances = tertiary.permute(2, 0, 1) / 100
protein = SubgraphStructure(
torch.zeros(distances.size(0), dtype=torch.long))
neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(
torch.long))
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
assert neighbours.connections.max() < primary_onehot.size(0)
inputs = (PackedTensor(distances), PackedTensor(primary_onehot),
protein)
return inputs
def __getitem__(self, index):
window = slice(self.index[index],
min(self.index[index + 1], self.index[index] + 500))
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
distances, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
angles = angles.permute(1, 0).contiguous()
angles_gt = angles.clone()
# angles = angles.roll(1, dims=0)
# angles[0] = 0
distances = distances / 100
protein = SubgraphStructure(
torch.zeros(distances.size(0), dtype=torch.long))
neighbours = self.autoregressive_structure(distances)
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
assert neighbours.connections.max() < primary_onehot.size(0)
inputs = (PackedTensor(angles), PackedTensor(distances), neighbours,
protein)
return inputs, PackedTensor(
angles_gt, split=False
) #, (PackedTensor(distances, split=False), PackedTensor(torch.ones(distances.size(0)), split=False), protein)
def __getitem__(self, index):
N = self.N
index = self.valid_indices[index]
window = slice(self.index[index],
min(self.index[index + 1], self.index[index] + N))
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
tertiary, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
tertiary = tertiary.reshape(-1, 3) / 100
protein = SubgraphStructure(
torch.zeros(tertiary.size(0), dtype=torch.long))
#neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(torch.long))
#distances, _ = scatter.pairwise_no_pad(lambda x, y: (x - y).norm(dim=1), tertiary, protein.indices)
distances = (tertiary[None, :, :] - tertiary[:, None, :]).norm(dim=-1)
distances = distances.unsqueeze(0)
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
return (distances / 100, )
def __getitem__(self, index):
window = slice(self.index[index], self.index[index + 1])
inds = self.inds[window]
primary = self.pris[window] - 1
if primary.size(0) < 30:
return GANNet.__getitem__(self, (index + 1) % len(self))
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
distances, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
angles = angles.permute(1, 0).contiguous()
distances = distances / 100
protein = SubgraphStructure(
torch.zeros(distances.size(0), dtype=torch.long))
neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(
torch.long))
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
assert neighbours.connections.max() < primary_onehot.size(0)
inputs = (PackedTensor(angles), protein)
return inputs, PackedTensor(
angles, split=False), (PackedTensor(distances, split=False),
PackedTensor(torch.ones(distances.size(0)),
split=False), protein)
def __getitem__(self, index):
result = super().__getitem__(index)
primary = result["primary"][:500]
evolutionary = result["evolutionary"][:, :500].t()
tertiary = result["tertiary"] / 100
tertiary = tertiary[[0, 1, 3], :, :].permute(
2, 0, 1).contiguous()[:500].view(-1, 3)
angles = result["angles"].contiguous().view(-1, 3)[:500].contiguous()
mask = result["mask"][:500].view(-1)
print(angles.min(), angles.max())
mask = mask #torch.repeat_interleave(mask, 3)
membership = SubgraphStructure(
torch.zeros(primary.size(0), dtype=torch.long))
primary_onehot = one_hot_encode(primary - 1, range(20)).t()
primary_onehot = torch.cat((primary_onehot, evolutionary), dim=1)
inputs = (PackedTensor(primary_onehot), membership)
outputs = (PackedTensor(tertiary, split=False),
PackedTensor(mask.unsqueeze(1), split=False), membership)
print("tsize", angles.size())
return inputs, outputs, (PackedTensor(angles, split=False),
PackedTensor(mask.view(-1), split=False))
def __getitem__(self, index):
N = self.N
index = self.valid_indices[index]
window = slice(self.index[index],
min(self.index[index + 1], self.index[index] + N))
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
distances, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
distances = distances[:, 1] / 100
protein = SubgraphStructure(
torch.zeros(distances.size(0), dtype=torch.long))
neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(
torch.long))
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
#assert neighbours.connections.max() < primary_onehot.size(0)
inputs = (PackedTensor(
(angles + 0.01 * torch.randn_like(angles)).permute(1, 0)),
PackedTensor(primary_onehot), protein)
return inputs
def __getitem__(self, index):
N = self.N
index = self.valid_indices[index]
window = slice(self.index[index], min(self.index[index + 1], self.index[index] + N))
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0), (n_positions,))] = torch.randint(0, 20, (n_positions,))
tertiary = self.ters[:, :, window]
tertiary, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
tertiary = tertiary[:, 1] / 100
ors = self.orientations(tertiary)
print(ors.shape)
count = tertiary.size(0)
x_range = torch.repeat_interleave(torch.arange(count), count * torch.ones(count, dtype=torch.long))
y_range = torch.arange(count ** 2) - x_range * count
t_x = tertiary[x_range]
t_y = tertiary[y_range]
o_x = ors[x_range]
o_y = ors[y_range]
_, directions, rotations = relative_orientation(t_x, t_y, o_x, o_y)
directions = directions.reshape(count, count, *directions.shape[1:]).permute(2, 0, 1).contiguous()
rotations = rotations.reshape(count, count, *rotations.shape[1:]).permute(2, 0, 1).contiguous()
mask = torch.arange(N)
mask = (mask[:, None] - mask[None, :]) > 0
mask = mask.float()
directions = mask * directions + (1 - mask) * directions.permute(0, 2, 1).contiguous()
rotations = mask * rotations + (1 - mask) * rotations.permute(0, 2, 1).contiguous()
protein = SubgraphStructure(torch.zeros(tertiary.size(0), dtype=torch.long))
#neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(torch.long))
#distances, _ = scatter.pairwise_no_pad(lambda x, y: (x - y).norm(dim=1), tertiary, protein.indices)
distances = (tertiary[None, :, :] - tertiary[:, None, :]).norm(dim=-1)
distances = distances.unsqueeze(0)
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
result = distances / 100
result = torch.cat((result, rotations, directions), dim=0)
return (result,)
def __getitem__(self, index):
N = self.N
index = self.valid_indices[index]
start = self.index[index]
end = self.index[index + 1]
rstart = start
if end - start > N:
rstart = random.randrange(start, end - N)
rend = rstart + N
window = slice(rstart, rend)
inds = self.inds[window]
primary = self.pris[window] - 1
# get sequence positions
keeps = self.keeps[window]
keeps = keeps - keeps[0]
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 5))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
distances, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
distances = tertiary.permute(2, 0, 1)[:, 1] / 100
# distances = (distances[None, :] - distances[:, None]).norm(dim=-1).unsqueeze(0) / 40
# distances = 0.99 * distances + 0.01 * torch.rand_like(distances)
# distances = distances.clamp(0, 1)
# print(distances.max())
sequence = torch.zeros(42, N, N)
sequence[-1] = 1
protein = SubgraphStructure(
torch.zeros(distances.size(0), dtype=torch.long))
neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(
torch.long))
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot + 0.1 * torch.rand_like(primary_onehot)
primary_onehot = primary_onehot.clamp(0, 1)
inputs = ((distances, primary_onehot.transpose(0, 1)), keeps)
return inputs
def __getitem__(self, index):
window = slice(self.index[index], self.index[index + 1])
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
evolutionary = self.evos[:, window]
tertiary = self.ters[:, :, window]
orientation = self.ors[window, :, :].view(window.stop - window.start,
-1)
distances = self.ters[1, :, window].transpose(0, 1) / 100
indices = torch.tensor(range(window.start, window.stop),
dtype=torch.float)
indices = indices.view(-1, 1)
orientation = torch.cat((distances, orientation, indices), dim=1)
angles = self.angs[:, window].transpose(0, 1)
protein = SubgraphStructure(
torch.zeros(indices.size(0), dtype=torch.long))
neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(
torch.long))
sin = torch.sin(angles)
cos = torch.cos(angles)
angle_features = torch.cat((sin, cos), dim=1)
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
#primary_onehot = primary_onehot + 0.05 * torch.randn_like(primary_onehot)
primary_onehot = primary_onehot.clamp(0, 1)
assert neighbours.connections.max() < primary_onehot.size(0)
inputs = (
PackedTensor(primary_onehot),
PackedTensor(primary_onehot), # gt_ignore
PackedTensor(angle_features),
PackedTensor(orientation),
neighbours,
protein)
return inputs, PackedTensor(primary, split=False)
def __getitem__(self, index):
N = self.N
index = self.valid_indices[index]
window = slice(self.index[index],
min(self.index[index + 1], self.index[index] + N))
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 5))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
distances, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
distances = distances[:, 1] / 100
distances = (distances[None, :] -
distances[:, None]).norm(dim=-1).unsqueeze(0) / 100
distances = 0.99 * distances + 0.01 * torch.rand_like(distances)
sequence = torch.zeros(42, N, N)
sequence[-1] = 1
protein = SubgraphStructure(
torch.zeros(distances.size(0), dtype=torch.long))
neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(
torch.long))
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
# sequence[:20, :, :] = primary_onehot.permute(1, 0)[:, None, :]
# sequence[20:40, :, :] = primary_onehot.permute(1, 0)[:, :, None]
#
# mask = torch.rand(primary.size(0)) < torch.rand(1)
#
# sequence[:, mask, :] = 0
# sequence[-1, mask, :] = 1
# sequence[:, :, mask] = 0
# sequence[-1, :, mask] = 1
#assert neighbours.connections.max() < primary_onehot.size(0)
inputs = (distances, sequence)
return inputs
def __getitem__(self, index):
N = self.N
index = self.valid_indices[index]
window = slice(self.index[index],
min(self.index[index + 1], self.index[index] + N))
inds = self.inds[window]
primary = self.pris[window] - 1
# add noise:
n_positions = random.randrange(max(1, primary.size(0) // 100))
primary[torch.randint(0, primary.size(0),
(n_positions, ))] = torch.randint(
0, 20, (n_positions, ))
tertiary = self.ters[:, :, window]
tertiary, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
left = torch.repeat_interleave(torch.arange(3),
3 * torch.ones(3, dtype=torch.long))
right = torch.arange(9) - 3 * left
tertiary = tertiary / 100
protein = SubgraphStructure(
torch.zeros(tertiary.size(0), dtype=torch.long))
#neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(torch.long))
#distances, _ = scatter.pairwise_no_pad(lambda x, y: (x - y).norm(dim=1), tertiary, protein.indices)
distances = (tertiary[None, :, right, :] -
tertiary[:, None, left, :]).norm(dim=-1)
distances = distances.permute(2, 0, 1).contiguous()
#distances = distances.unsqueeze(0)
mask = torch.arange(N)
mask = (mask[:, None] - mask[None, :]) > 0
mask = mask.float()
distances = mask * distances + (1 - mask) * distances.permute(0, 2, 1)
#distances[1:] = distances[1:] - distances[:1]
primary_onehot = torch.zeros(primary.size(0), 20, dtype=torch.float)
primary_onehot[torch.arange(primary.size(0)), primary] = 1
primary_onehot = primary_onehot.clamp(0, 1)
return (distances / 100, )
def __getitem__(self, index):
# Extract the boundaries of a whole protein
window = slice(self.index[index], self.index[index + 1])
seq_len = window.stop - window.start
# Make me a mask
# Predict at least 5% of the sequence up to the whole seq
mask = np.random.choice(seq_len,
size=np.random.randint(1, seq_len),
replace=False)
mask = torch.tensor(mask, dtype=torch.long)
mask_binary = torch.zeros(seq_len, dtype=torch.uint8)
mask_binary[mask] = 1
# Get sequence info
primary = self.pris[window] - 1
primary_masked = primary.clone()
primary_masked[mask] = 20
primary_onehot = torch.zeros((seq_len, 21), dtype=torch.float)
primary_onehot[torch.arange(seq_len), primary_masked] = 1
# Prepare neighborhood structure
inds = self.inds[window]
neighbours = ConstantStructure(0, 0, (inds - self.index[index]).to(
torch.long))
# Prepare orientation infos
orientation = self.ors[window, :, :].view(seq_len, -1)
tertiary = self.ters[:, :, window]
tertiary, angles = self.backrub(tertiary[[0, 1, 3]].permute(2, 0, 1))
tertiary = tertiary[:, 1] / 100
#tertiary = tertiary + 0.01 * torch.randn_like(tertiary) # corruption FIXME
angles = angles.transpose(0, 1)
indices = torch.tensor(range(window.start, window.stop),
dtype=torch.float)
relative_indices = indices[None, :] - indices[:, None]
relative_sin = (relative_indices / 10).sin()
relative_cos = (relative_indices / 10).cos()
distances = (tertiary[None, :, :] - tertiary[:, None, :]).norm(dim=-1)
distances = distances.unsqueeze(0)
inds = torch.arange(distances.size(-1))
idx_a = inds[:, None]
idy_a = inds[None, :]
chain_angle = self.fast_angle(
distances, idx_a - 1, idx_a,
(idx_a + 1) % distances.size(-1))[:, :, 0].permute(1, 0)
chain_dihedral = self.fast_dihedral(
distances, idx_a - 1, idx_a - 2, idx_a,
(idx_a + 1) % distances.size(-1))[:, :, 0].permute(1, 0)
contact_angles = self.fast_angle(distances, idx_a - 1, idx_a, idy_a)
contact_dihedrals = self.fast_dihedral(distances, idx_a, idx_a - 1,
idy_a, idy_a - 1)
into_contact_dihedrals = self.fast_dihedral(distances, idx_a - 1,
idx_a - 2, idx_a, idy_a)
angle_features = torch.cat(
(chain_angle.sin(), chain_angle.cos(), chain_dihedral.sin(),
chain_dihedral.cos()),
dim=1)
orientation = torch.cat(
(distances, contact_angles.sin(), contact_angles.cos(),
contact_dihedrals.sin(), contact_dihedrals.cos(),
into_contact_dihedrals.sin(), into_contact_dihedrals.cos(),
relative_sin[None], relative_cos[None]),
dim=0)
orientation_slice = orientation[:,
torch.
arange(neighbours.connections.size(0)
)[:, None],
neighbours.connections].permute(
1, 2, 0).contiguous()
# Prepare local features
dmap = (tertiary[None, :] - tertiary[:, None]).norm(dim=-1)
closest = torch.arange(tertiary.size(0))
closest = abs(closest[None, :] - closest[:, None]).topk(15,
dim=1).indices
local_features = dmap[torch.arange(dmap.size(0))[:, None],
closest] / 100
protein = SubgraphStructure(torch.zeros_like(inds))
inputs = (PackedTensor(angle_features), PackedTensor(primary_onehot),
PackedTensor(orientation_slice), neighbours, protein)
targets = (PackedTensor(primary, split=False),
PackedTensor(mask_binary, split=False))
return inputs, targets