Full Code of FreyrS/dMaSIF for AI

Repository: FreyrS/dMaSIF
Branch: master
Commit: 0dcc26c3c218
Files: 34
Total size: 9.9 MB

Directory structure:
gitextract_4r95syc5/

├── .gitignore
├── Arguments.py
├── LICENSE.md
├── README.md
├── benchmark_layers.py
├── benchmark_models.py
├── benchmark_scripts/
│   ├── DGCNN_site.sh
│   ├── Pointnet_site.sh
│   ├── dMaSIF_search.sh
│   └── dMaSIF_site.sh
├── data.py
├── data_analysis/
│   ├── analyse_atomnet.ipynb
│   ├── analyse_descriptors.py
│   ├── analyse_descriptors_para.py
│   ├── analyse_output.ipynb
│   ├── analyse_site_outputs.py
│   ├── analyse_site_outputs_graph.ipynb
│   ├── plot_search.ipynb
│   └── profiling_surface.ipynb
├── data_iteration.py
├── data_preprocessing/
│   ├── convert_pdb2npy.py
│   ├── convert_ply2npy.py
│   └── download_pdb.py
├── geometry_processing.py
├── helper.py
├── lists/
│   ├── testing.txt
│   ├── testing_ppi.txt
│   ├── training.txt
│   └── training_ppi.txt
├── main_inference.py
├── main_training.py
├── model.py
├── models/
│   └── dMaSIF_search_3layer_12A_16dim
└── requirements.txt

================================================
FILE CONTENTS
================================================

================================================
FILE: .gitignore
================================================
01-benchmark_surfaces/
01-benchmark_surfaces_npy/
01-benchmark_pdbs_npy/
01-benchmark_pdbs/
01-benchmark_pdbs/
shape_index/
masif_preds/
runs/
venv/
preds/
*.log
NeurIPS_2020_benchmarks/
*.out
figures/
timings/
data_analysis/roc_curves
data_analysis/.ipynb_checkpoints/
.ipynb_checkpoints/

================================================
FILE: Arguments.py
================================================
import argparse

parser = argparse.ArgumentParser(description="Network parameters")

# Main parameters
parser.add_argument(
    "--experiment_name", type=str, help="Name of experiment", required=True
)
parser.add_argument(
    "--use_mesh", type=bool, default=False, help="Use precomputed surfaces"
)
parser.add_argument(
    "--embedding_layer",
    type=str,
    default="dMaSIF",
    choices=["dMaSIF", "DGCNN", "PointNet++"],
    help="Which convolutional embedding layer to use",
)
parser.add_argument("--profile", type=bool, default=False, help="Profile code")

# Geometric parameters
parser.add_argument(
    "--curvature_scales",
    type=list,
    default=[1.0, 2.0, 3.0, 5.0, 10.0],
    help="Scales at which we compute the geometric features (mean and Gauss curvatures)",
)
parser.add_argument(
    "--resolution",
    type=float,
    default=1.0,
    help="Resolution of the generated point cloud",
)
parser.add_argument(
    "--distance",
    type=float,
    default=1.05,
    help="Distance parameter in surface generation",
)
parser.add_argument(
    "--variance",
    type=float,
    default=0.1,
    help="Variance parameter in surface generation",
)
parser.add_argument(
    "--sup_sampling", type=int, default=20, help="Sup-sampling ratio around atoms"
)

# Hyper-parameters for the embedding
parser.add_argument(
    "--atom_dims",
    type=int,
    default=6,
    help="Number of atom types and dimension of resulting chemical features",
)
parser.add_argument(
    "--emb_dims",
    type=int,
    default=8,
    help="Number of input features (+ 3 xyz coordinates for DGCNNs)",
)
parser.add_argument(
    "--in_channels",
    type=int,
    default=16,
    help="Number of embedding dimensions",
)
parser.add_argument(
    "--orientation_units",
    type=int,
    default=16,
    help="Number of hidden units for the orientation score MLP",
)
parser.add_argument(
    "--unet_hidden_channels",
    type=int,
    default=8,
    help="Number of hidden units for TangentConv UNet",
)
parser.add_argument(
    "--post_units",
    type=int,
    default=8,
    help="Number of hidden units for the post-processing MLP",
)
parser.add_argument(
    "--n_layers", type=int, default=1, help="Number of convolutional layers"
)
parser.add_argument(
    "--radius", type=float, default=9.0, help="Radius to use for the convolution"
)
parser.add_argument(
    "--k",
    type=int,
    default=40,
    help="Number of nearset neighbours for DGCNN and PointNet++",
)
parser.add_argument(
    "--dropout",
    type=float,
    default=0.0,
    help="Amount of Dropout for the input features",
)

# Training
parser.add_argument(
    "--n_epochs", type=int, default=50, help="Number of training epochs"
)
parser.add_argument(
    "--batch_size", type=int, default=1, help="Number of proteins in a batch"
)
parser.add_argument(
    "--device", type=str, default="cuda:0", help="Which gpu/cpu to train on"
)
parser.add_argument(
    "--restart_training",
    type=str,
    default="",
    help="Which model to restart the training from",
)
parser.add_argument(
    "--n_rocauc_samples",
    type=int,
    default=100,
    help="Number of samples for the Matching ROC-AUC",
)
parser.add_argument(
    "--validation_fraction",
    type=float,
    default=0.1,
    help="Fraction of training dataset to use for validation",
)
parser.add_argument("--seed", type=int, default=42, help="Random seed")
parser.add_argument(
    "--random_rotation",
    type=bool,
    default=False,
    help="Move proteins to center and add random rotation",
)
parser.add_argument(
    "--single_protein",
    type=bool,
    default=False,
    help="Use single protein in a pair or both",
)
parser.add_argument("--site", type=bool, default=False, help="Predict interaction site")
parser.add_argument(
    "--search",
    type=bool,
    default=False,
    help="Predict matching between two partners",
)
parser.add_argument(
    "--no_chem", type=bool, default=False, help="Predict without chemical information"
)
parser.add_argument(
    "--no_geom", type=bool, default=False, help="Predict without curvature information"
)
parser.add_argument(
    "--single_pdb",
    type=str,
    default="",
    help="Which structure to do inference on",
)
parser.add_argument(
    "--pdb_list",
    type=str,
    default="",
    help="Which structures to do inference on",
)


================================================
FILE: LICENSE.md
================================================
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================================================
FILE: README.md
================================================
## dMaSIF - Fast end-to-end learning on protein surfaces
![Method overview](overview.PNG)

## Abstract

Proteins’ biological functions are defined by the geometric
and chemical structure of their 3D molecular surfaces.
Recent works have shown that geometric deep learning can
be used on mesh-based representations of proteins to identify
potential functional sites, such as binding targets for
potential drugs. Unfortunately though, the use of meshes as
the underlying representation for protein structure has multiple
drawbacks including the need to pre-compute the input
features and mesh connectivities. This becomes a bottleneck
for many important tasks in protein science.

In this paper, we present a new framework for deep
learning on protein structures that addresses these limitations.
Among the key advantages of our method are the computation
and sampling of the molecular surface on-the-fly
from the underlying atomic point cloud and a novel efficient
geometric convolutional layer. As a result, we are able to
process large collections of proteins in an end-to-end fashion,
taking as the sole input the raw 3D coordinates and
chemical types of their atoms, eliminating the need for any
hand-crafted pre-computed features.

To showcase the performance of our approach, we test it
on two tasks in the field of protein structural bioinformatics:
the identification of interaction sites and the prediction
of protein-protein interactions. On both tasks, we achieve
state-of-the-art performance with much faster run times and
fewer parameters than previous models. These results will
considerably ease the deployment of deep learning methods
in protein science and open the door for end-to-end differentiable
approaches in protein modeling tasks such as function
prediction and design.

## Hardware requirements

Models have been trained on either a single NVIDIA RTX 2080 Ti or a single Tesla V100 GPU. Time and memory benchmarks were performed on a single Tesla V100.

## Software prerequisites 

Scripts have been tested using the following two sets of core dependencies:

| Dependency | First Option  | Second Option |
| ------------- | ------------- | ------------- |
| GCC | 7.5.0 | 8.4.0 |
| CMAKE | 3.10.2 | 3.16.5 |
| CUDA | 10.0.130 | 10.2.89  |
| cuDNN | 7.6.4.38  | 7.6.5.32  |
| Python | 3.6.9  | 3.7.7  |
| PyTorch | 1.4.0  | 1.6.0  |
| PyKeops | 1.4  | 1.4.1  |
| PyTorch Geometric | 1.5.0  | 1.6.1  |


## Code overview


Usage:
- In order to **train models**, run `main_training.py` with the appropriate flags. 
Available flags and their descriptions can be found in `Arguments.py`.

- The command line options needed to reproduce the **benchmarks** can be found in `benchmark_scripts/`.

- To make **inference** on the testing set using pretrained models, use `main_inference.py` with the flags that were used for training the models. 
Note that the `--experiment_name flag` should be modified to specify the training epoch to use.

Implementation:
- Our **surface generation** algorithm, **curvature** estimation method and **quasi-geodesic convolutions** are implemented in `geometry_processing.py`.

- The **definition of the neural network** along with surface and input features can be found in `model.py`. The convolutional layers are implemented in `benchmark_models.py`.

- The scripts used to **generate the figures** of the paper can be found in `data_analysis/`.


## License

<a rel="license" href="http://creativecommons.org/licenses/by-nc-nd/4.0/"><img alt="Creative Commons License" style="border-width:0" src="https://i.creativecommons.org/l/by-nc-nd/4.0/88x31.png" /></a><br />This work is licensed under a <a rel="license" href="http://creativecommons.org/licenses/by-nc-nd/4.0/">Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License</a>.

## Reference

Sverrisson, F., Feydy, J., Correia, B. E., & Bronstein, M. M. (2020). Fast end-to-end learning on protein surfaces. [bioRxiv](https://www.biorxiv.org/content/10.1101/2020.12.28.424589v1).

================================================
FILE: benchmark_layers.py
================================================
import torch
from typing import Optional
from pykeops.torch import LazyTensor
from torch_geometric.nn import EdgeConv, Reshape

from torch_cluster import knn

from math import ceil
from torch_geometric.nn.inits import reset

from torch.nn import ELU, Conv1d
from torch.nn import Sequential as S, Linear as L, BatchNorm1d as BN


def ranges_slices(batch):
    """Helper function for the diagonal ranges function."""
    Ns = batch.bincount()
    indices = Ns.cumsum(0)
    ranges = torch.cat((0 * indices[:1], indices))
    ranges = (
        torch.stack((ranges[:-1], ranges[1:])).t().int().contiguous().to(batch.device)
    )
    slices = (1 + torch.arange(len(Ns))).int().to(batch.device)

    return ranges, slices


def diagonal_ranges(batch_x=None, batch_y=None):
    """Encodes the block-diagonal structure associated to a batch vector."""

    if batch_x is None and batch_y is None:
        return None

    ranges_x, slices_x = ranges_slices(batch_x)
    ranges_y, slices_y = ranges_slices(batch_y)

    return ranges_x, slices_x, ranges_y, ranges_y, slices_y, ranges_x


@torch.jit.ignore
def keops_knn(
    x: torch.Tensor,
    y: torch.Tensor,
    k: int,
    batch_x: Optional[torch.Tensor] = None,
    batch_y: Optional[torch.Tensor] = None,
    cosine: bool = False,
) -> torch.Tensor:
    r"""Straightforward modification of PyTorch_geometric's knn method."""

    x = x.view(-1, 1) if x.dim() == 1 else x
    y = y.view(-1, 1) if y.dim() == 1 else y

    y_i = LazyTensor(y[:, None, :])
    x_j = LazyTensor(x[None, :, :])

    if cosine:
        D_ij = -(y_i | x_j)
    else:
        D_ij = ((y_i - x_j) ** 2).sum(-1)

    D_ij.ranges = diagonal_ranges(batch_y, batch_x)
    idy = D_ij.argKmin(k, dim=1)  # (N, K)

    rows = torch.arange(k * len(y), device=idy.device) // k

    return torch.stack([rows, idy.view(-1)], dim=0)


knns = {"torch": knn, "keops": keops_knn}


@torch.jit.ignore
def knn_graph(
    x: torch.Tensor,
    k: int,
    batch: Optional[torch.Tensor] = None,
    loop: bool = False,
    flow: str = "source_to_target",
    cosine: bool = False,
    target: Optional[torch.Tensor] = None,
    batch_target: Optional[torch.Tensor] = None,
    backend: str = "torch",
) -> torch.Tensor:
    r"""Straightforward modification of PyTorch_geometric's knn_graph method to allow for source/targets."""

    assert flow in ["source_to_target", "target_to_source"]
    if target is None:
        target = x
    if batch_target is None:
        batch_target = batch

    row, col = knns[backend](
        x, target, k if loop else k + 1, batch, batch_target, cosine=cosine
    )
    row, col = (col, row) if flow == "source_to_target" else (row, col)
    if not loop:
        mask = row != col
        row, col = row[mask], col[mask]
    return torch.stack([row, col], dim=0)


class MyDynamicEdgeConv(EdgeConv):
    r"""Straightforward modification of PyTorch_geometric's DynamicEdgeConv layer."""

    def __init__(self, nn, k, aggr="max", **kwargs):
        super(MyDynamicEdgeConv, self).__init__(nn=nn, aggr=aggr, **kwargs)
        self.k = k

    def forward(self, x, batch=None):
        """"""
        edge_index = knn_graph(
            x, self.k, batch, loop=False, flow=self.flow, backend="keops"
        )
        return super(MyDynamicEdgeConv, self).forward(x, edge_index)

    def __repr__(self):
        return "{}(nn={}, k={})".format(self.__class__.__name__, self.nn, self.k)


class MyXConv(torch.nn.Module):
    def __init__(
        self,
        in_channels=None,
        out_channels=None,
        dim=None,
        kernel_size=None,
        hidden_channels=None,
        dilation=1,
        bias=True,
        backend="torch",
    ):
        super(MyXConv, self).__init__()

        self.in_channels = in_channels
        if hidden_channels is None:
            hidden_channels = in_channels // 4
        if hidden_channels == 0:
            hidden_channels = 1

        self.hidden_channels = hidden_channels
        self.out_channels = out_channels
        self.dim = dim
        self.kernel_size = kernel_size
        self.dilation = dilation
        self.backend = backend

        C_in, C_delta, C_out = in_channels, hidden_channels, out_channels
        D, K = dim, kernel_size

        self.mlp1 = S(
            L(dim, C_delta),
            ELU(),
            BN(C_delta),
            L(C_delta, C_delta),
            ELU(),
            BN(C_delta),
            Reshape(-1, K, C_delta),
        )

        self.mlp2 = S(
            L(D * K, K ** 2),
            ELU(),
            BN(K ** 2),
            Reshape(-1, K, K),
            Conv1d(K, K ** 2, K, groups=K),
            ELU(),
            BN(K ** 2),
            Reshape(-1, K, K),
            Conv1d(K, K ** 2, K, groups=K),
            BN(K ** 2),
            Reshape(-1, K, K),
        )

        C_in = C_in + C_delta
        depth_multiplier = int(ceil(C_out / C_in))
        self.conv = S(
            Conv1d(C_in, C_in * depth_multiplier, K, groups=C_in),
            Reshape(-1, C_in * depth_multiplier),
            L(C_in * depth_multiplier, C_out, bias=bias),
        )

        self.reset_parameters()

    def reset_parameters(self):
        reset(self.mlp1)
        reset(self.mlp2)
        reset(self.conv)

    def forward(self, x, source, batch_source, target, batch_target):
        """"""
        # Load data shapes:
        # pos = pos.unsqueeze(-1) if pos.dim() == 1 else pos
        (Nin, _), (N, D), K = source.size(), target.size(), self.kernel_size

        # Compute K-nn:
        row, col = knn_graph(
            source,
            K * self.dilation,
            batch_source,
            loop=True,
            flow="target_to_source",
            target=target,
            batch_target=batch_target,
            backend=self.backend,
        )
        # row is a vector of size N*K*dilation that indexes "target"
        # col is a vector of size N*K*dilation that indexes "source"

        # If needed, sup-sample the K-NN graph:
        if self.dilation > 1:
            dil = self.dilation
            index = torch.randint(
                K * dil,
                (N, K),
                dtype=torch.long,
                layout=torch.strided,
                device=row.device,
            )
            arange = torch.arange(N, dtype=torch.long, device=row.device)
            arange = arange * (K * dil)
            index = (index + arange.view(-1, 1)).view(-1)  # (N*K,)
            row, col = row[index], col[index]

        # assert row.max() < N
        # assert col.max() < Nin

        # Line 1: local difference vector:
        pos = source[col] - target[row]  # (N * K, D)

        # Line 2: compute F_delta
        x_star = self.mlp1(pos.view(N * K, D))

        # Line 3: concatenate the features and reshape:
        if x is not None:
            x = x.unsqueeze(-1) if x.dim() == 1 else x
            x = x[col].view(N, K, self.in_channels)
            x_star = torch.cat([x_star, x], dim=-1)
        x_star = x_star.transpose(1, 2).contiguous()
        x_star = x_star.view(N, self.in_channels + self.hidden_channels, K, 1)

        # Line 4: Compute the transformation matrix:
        transform_matrix = self.mlp2(pos.view(N, K * D))
        transform_matrix = transform_matrix.view(N, 1, K, K)

        # Line 5: Apply it to the neighborhood:
        x_transformed = torch.matmul(transform_matrix, x_star)
        x_transformed = x_transformed.view(N, -1, K)  # (N, I+H, K)

        # Line 6: Apply the convolution filter:
        out = self.conv(x_transformed)  # (N, Cout)

        return out

    def __repr__(self):
        return "{}({}, {})".format(
            self.__class__.__name__, self.in_channels, self.out_channels
        )


================================================
FILE: benchmark_models.py
================================================
import torch
import torch.nn.functional as F
import torch.nn as nn
from torch.nn import (
    Sequential as Seq,
    Dropout,
    Linear as Lin,
    LeakyReLU,
    ReLU,
    BatchNorm1d as BN,
)
import torch_geometric.transforms as T
from torch_geometric.data import DataLoader
from torch_geometric.nn import (
    DynamicEdgeConv,
    PointConv,
    XConv,
    fps,
    radius,
    global_max_pool,
    knn_interpolate,
)
from pykeops.torch import LazyTensor

from benchmark_layers import MyDynamicEdgeConv, MyXConv
from geometry_processing import dMaSIFConv, mesh_normals_areas, tangent_vectors
from helper import diagonal_ranges

DEConv = {"torch": DynamicEdgeConv, "keops": MyDynamicEdgeConv}

# Dynamic Graph CNNs ===========================================================
# Adapted from the PyTorch_geometric gallery to get a close fit to
# the original paper.


def MLP(channels, batch_norm=True):
    """Multi-layer perceptron, with ReLU non-linearities and batch normalization."""
    return Seq(
        *[
            Seq(
                Lin(channels[i - 1], channels[i]),
                BN(channels[i]) if batch_norm else nn.Identity(),
                LeakyReLU(negative_slope=0.2),
            )
            for i in range(1, len(channels))
        ]
    )


class DGCNN_seg(torch.nn.Module):
    def __init__(
        self, in_channels, out_channels, n_layers, k=40, aggr="max", backend="keops"
    ):
        super(DGCNN_seg, self).__init__()

        self.name = "DGCNN_seg_" + backend
        self.I, self.O = (
            in_channels + 3,
            out_channels,
        )  # Add coordinates to input channels
        self.n_layers = n_layers

        self.transform_1 = DEConv[backend](MLP([2 * 3, 64, 128]), k, aggr)
        self.transform_2 = MLP([128, 1024])
        self.transform_3 = MLP([1024, 512, 256], batch_norm=False)
        self.transform_4 = Lin(256, 3 * 3)

        self.conv_layers = nn.ModuleList(
            [DEConv[backend](MLP([2 * self.I, self.O, self.O]), k, aggr)]
            + [
                DEConv[backend](MLP([2 * self.O, self.O, self.O]), k, aggr)
                for i in range(n_layers - 1)
            ]
        )

        self.linear_layers = nn.ModuleList(
            [
                nn.Sequential(
                    nn.Linear(self.O, self.O), nn.ReLU(), nn.Linear(self.O, self.O)
                )
                for i in range(n_layers)
            ]
        )

        self.linear_transform = nn.ModuleList(
            [nn.Linear(self.I, self.O)]
            + [nn.Linear(self.O, self.O) for i in range(n_layers - 1)]
        )

    def forward(self, positions, features, batch_indices):
        # Lab: (B,), Pos: (N, 3), Batch: (N,)
        pos, feat, batch = positions, features, batch_indices

        # TransformNet:
        x = pos  # Don't use the normals!

        x = self.transform_1(x, batch)  # (N, 3) -> (N, 128)
        x = self.transform_2(x)  # (N, 128) -> (N, 1024)
        x = global_max_pool(x, batch)  # (B, 1024)

        x = self.transform_3(x)  # (B, 256)
        x = self.transform_4(x)  # (B, 3*3)
        x = x[batch]  # (N, 3*3)
        x = x.view(-1, 3, 3)  # (N, 3, 3)

        # Apply the transform:
        x0 = torch.einsum("ni,nij->nj", pos, x)  # (N, 3)

        # Add features to coordinates
        x = torch.cat([x0, feat], dim=-1).contiguous()

        for i in range(self.n_layers):
            x_i = self.conv_layers[i](x, batch)
            x_i = self.linear_layers[i](x_i)
            x = self.linear_transform[i](x)
            x = x + x_i

        return x


# Reference PointNet models, from the PyTorch_geometric gallery =========================


class SAModule(torch.nn.Module):
    """Set abstraction module."""

    def __init__(self, ratio, r, nn, max_num_neighbors=64):
        super(SAModule, self).__init__()
        self.ratio = ratio
        self.r = r
        self.conv = PointConv(nn)
        self.max_num_neighbors = max_num_neighbors

    def forward(self, x, pos, batch):
        # Subsample with Farthest Point Sampling:
        # idx = fps(pos, batch, ratio=self.ratio)  # Extract self.ratio indices TURN OFF FOR NOW
        idx = torch.arange(0, len(pos), device=pos.device)

        # For each "cluster", get the list of (up to 64) neighbors in a ball of radius r:
        row, col = radius(
            pos,
            pos[idx],
            self.r,
            batch,
            batch[idx],
            max_num_neighbors=self.max_num_neighbors,
        )

        # Applies the PointNet++ Conv:
        edge_index = torch.stack([col, row], dim=0)
        x = self.conv(x, (pos, pos[idx]), edge_index)

        # Return the features and sub-sampled point clouds:
        pos, batch = pos[idx], batch[idx]
        return x, pos, batch


class GlobalSAModule(torch.nn.Module):
    def __init__(self, nn):
        super(GlobalSAModule, self).__init__()
        self.nn = nn

    def forward(self, x, pos, batch):
        x = self.nn(torch.cat([x, pos], dim=1))
        x = global_max_pool(x, batch)
        pos = pos.new_zeros((x.size(0), 3))
        batch = torch.arange(x.size(0), device=batch.device)
        return x, pos, batch


class FPModule(torch.nn.Module):
    def __init__(self, k, nn):
        super(FPModule, self).__init__()
        self.k = k
        self.nn = nn

    def forward(self, x, pos, batch, x_skip, pos_skip, batch_skip):
        x = knn_interpolate(x, pos, pos_skip, batch, batch_skip, k=self.k)
        if x_skip is not None:
            x = torch.cat([x, x_skip], dim=1)
        x = self.nn(x)
        return x, pos_skip, batch_skip


class PointNet2_seg(torch.nn.Module):
    def __init__(self, args, in_channels, out_channels):
        super(PointNet2_seg, self).__init__()

        self.name = "PointNet2"
        self.I, self.O = in_channels, out_channels
        self.radius = args.radius
        self.k = 10000  # We don't restrict the number of points in a patch
        self.n_layers = args.n_layers

        # self.sa1_module = SAModule(1.0, self.radius, MLP([self.I+3, self.O, self.O]),self.k)
        self.layers = nn.ModuleList(
            [SAModule(1.0, self.radius, MLP([self.I + 3, self.O, self.O]), self.k)]
            + [
                SAModule(1.0, self.radius, MLP([self.O + 3, self.O, self.O]), self.k)
                for i in range(self.n_layers - 1)
            ]
        )

        self.linear_layers = nn.ModuleList(
            [
                nn.Sequential(
                    nn.Linear(self.O, self.O), nn.ReLU(), nn.Linear(self.O, self.O)
                )
                for i in range(self.n_layers)
            ]
        )

        self.linear_transform = nn.ModuleList(
            [nn.Linear(self.I, self.O)]
            + [nn.Linear(self.O, self.O) for i in range(self.n_layers - 1)]
        )

    def forward(self, positions, features, batch_indices):
        x = (features, positions, batch_indices)
        for i, layer in enumerate(self.layers):
            x_i, pos, b_ind = layer(*x)
            x_i = self.linear_layers[i](x_i)
            x = self.linear_transform[i](x[0])
            x = x + x_i
            x = (x, pos, b_ind)

        return x[0]


## TangentConv benchmark segmentation


class dMaSIFConv_seg(torch.nn.Module):
    def __init__(self, args, in_channels, out_channels, n_layers, radius=9.0):
        super(dMaSIFConv_seg, self).__init__()

        self.name = "dMaSIFConv_seg_keops"
        self.radius = radius
        self.I, self.O = in_channels, out_channels

        self.layers = nn.ModuleList(
            [dMaSIFConv(self.I, self.O, radius, self.O)]
            + [dMaSIFConv(self.O, self.O, radius, self.O) for i in range(n_layers - 1)]
        )

        self.linear_layers = nn.ModuleList(
            [
                nn.Sequential(
                    nn.Linear(self.O, self.O), nn.ReLU(), nn.Linear(self.O, self.O)
                )
                for i in range(n_layers)
            ]
        )

        self.linear_transform = nn.ModuleList(
            [nn.Linear(self.I, self.O)]
            + [nn.Linear(self.O, self.O) for i in range(n_layers - 1)]
        )

    def forward(self, features):
        # Lab: (B,), Pos: (N, 3), Batch: (N,)
        points, nuv, ranges = self.points, self.nuv, self.ranges
        x = features
        for i, layer in enumerate(self.layers):
            x_i = layer(points, nuv, x, ranges)
            x_i = self.linear_layers[i](x_i)
            x = self.linear_transform[i](x)
            x = x + x_i

        return x

    def load_mesh(self, xyz, triangles=None, normals=None, weights=None, batch=None):
        """Loads the geometry of a triangle mesh.

        Input arguments:
        - xyz, a point cloud encoded as an (N, 3) Tensor.
        - triangles, a connectivity matrix encoded as an (N, 3) integer tensor.
        - weights, importance weights for the orientation estimation, encoded as an (N, 1) Tensor.
        - radius, the scale used to estimate the local normals.
        - a batch vector, following PyTorch_Geometric's conventions.

        The routine updates the model attributes:
        - points, i.e. the point cloud itself,
        - nuv, a local oriented basis in R^3 for every point,
        - ranges, custom KeOps syntax to implement batch processing.
        """

        # 1. Save the vertices for later use in the convolutions ---------------
        self.points = xyz
        self.batch = batch
        self.ranges = diagonal_ranges(
            batch
        )  # KeOps support for heterogeneous batch processing
        self.triangles = triangles
        self.normals = normals
        self.weights = weights

        # 2. Estimate the normals and tangent frame ----------------------------
        # Normalize the scale:
        points = xyz / self.radius

        # Normals and local areas:
        if normals is None:
            normals, areas = mesh_normals_areas(points, triangles, 0.5, batch)
        tangent_bases = tangent_vectors(normals)  # Tangent basis (N, 2, 3)

        # 3. Steer the tangent bases according to the gradient of "weights" ----

        # 3.a) Encoding as KeOps LazyTensors:
        # Orientation scores:
        weights_j = LazyTensor(weights.view(1, -1, 1))  # (1, N, 1)
        # Vertices:
        x_i = LazyTensor(points[:, None, :])  # (N, 1, 3)
        x_j = LazyTensor(points[None, :, :])  # (1, N, 3)
        # Normals:
        n_i = LazyTensor(normals[:, None, :])  # (N, 1, 3)
        n_j = LazyTensor(normals[None, :, :])  # (1, N, 3)
        # Tangent basis:
        uv_i = LazyTensor(tangent_bases.view(-1, 1, 6))  # (N, 1, 6)

        # 3.b) Pseudo-geodesic window:
        # Pseudo-geodesic squared distance:
        rho2_ij = ((x_j - x_i) ** 2).sum(-1) * ((2 - (n_i | n_j)) ** 2)  # (N, N, 1)
        # Gaussian window:
        window_ij = (-rho2_ij).exp()  # (N, N, 1)

        # 3.c) Coordinates in the (u, v) basis - not oriented yet:
        X_ij = uv_i.matvecmult(x_j - x_i)  # (N, N, 2)

        # 3.d) Local average in the tangent plane:
        orientation_weight_ij = window_ij * weights_j  # (N, N, 1)
        orientation_vector_ij = orientation_weight_ij * X_ij  # (N, N, 2)

        # Support for heterogeneous batch processing:
        orientation_vector_ij.ranges = self.ranges  # Block-diagonal sparsity mask

        orientation_vector_i = orientation_vector_ij.sum(dim=1)  # (N, 2)
        orientation_vector_i = (
            orientation_vector_i + 1e-5
        )  # Just in case someone's alone...

        # 3.e) Normalize stuff:
        orientation_vector_i = F.normalize(orientation_vector_i, p=2, dim=-1)  #  (N, 2)
        ex_i, ey_i = (
            orientation_vector_i[:, 0][:, None],
            orientation_vector_i[:, 1][:, None],
        )  # (N,1)

        # 3.f) Re-orient the (u,v) basis:
        uv_i = tangent_bases  # (N, 2, 3)
        u_i, v_i = uv_i[:, 0, :], uv_i[:, 1, :]  # (N, 3)
        tangent_bases = torch.cat(
            (ex_i * u_i + ey_i * v_i, -ey_i * u_i + ex_i * v_i), dim=1
        ).contiguous()  # (N, 6)

        # 4. Store the local 3D frame as an attribute --------------------------
        self.nuv = torch.cat(
            (normals.view(-1, 1, 3), tangent_bases.view(-1, 2, 3)), dim=1
        )


================================================
FILE: benchmark_scripts/DGCNN_site.sh
================================================
# Load environment
python -W ignore -u main_training.py --experiment_name DGCNN_site_1layer_k200 --batch_size 64 --embedding_layer DGCNN --site True --single_protein True --device cuda:0 --n_layers 1 --random_rotation True --k 200
python -W ignore -u main_training.py --experiment_name DGCNN_site_1layer_k100 --batch_size 64 --embedding_layer DGCNN --site True --single_protein True --device cuda:0 --n_layers 1 --random_rotation True --k 100

python -W ignore -u main_training.py --experiment_name DGCNN_site_3layer_k200 --batch_size 64 --embedding_layer DGCNN --site True --single_protein True --device cuda:0 --n_layers 3 --random_rotation True --k 200
python -W ignore -u main_training.py --experiment_name DGCNN_site_3layer_k100 --batch_size 64 --embedding_layer DGCNN --site True --single_protein True --device cuda:0 --n_layers 3 --random_rotation True --k 100

================================================
FILE: benchmark_scripts/Pointnet_site.sh
================================================
# Load environment
python -W ignore -u main_training.py --experiment_name PointNet_site_3layer_15A --batch_size 64 --embedding_layer PointNet++ --site True --single_protein True --device cuda:0 --random_rotation True --radius 15.0 --n_layers 3
python -W ignore -u main_training.py --experiment_name PointNet_site_3layer_5A --batch_size 64 --embedding_layer PointNet++ --site True --single_protein True --device cuda:0 --random_rotation True --radius 5.0 --n_layers 3
python -W ignore -u main_training.py --experiment_name PointNet_site_3layer_9A --batch_size 64 --embedding_layer PointNet++ --site True --single_protein True --device cuda:0 --random_rotation True --radius 9.0 --n_layers 3

python -W ignore -u main_training.py --experiment_name PointNet_site_1layer_15A --batch_size 64 --embedding_layer PointNet++ --site True --single_protein True --device cuda:0 --random_rotation True --radius 15.0 --n_layers 1
python -W ignore -u main_training.py --experiment_name PointNet_site_1layer_5A --batch_size 64 --embedding_layer PointNet++ --site True --single_protein True --device cuda:0 --random_rotation True --radius 5.0 --n_layers 1
python -W ignore -u main_training.py --experiment_name PointNet_site_1layer_9A --batch_size 64 --embedding_layer PointNet++ --site True --single_protein True --device cuda:0 --random_rotation True --radius 9.0 --n_layers 1

================================================
FILE: benchmark_scripts/dMaSIF_search.sh
================================================
# Load environment
python -W ignore -u main_training.py --experiment_name dMaSIF_search_1layer_12A --batch_size 64 --embedding_layer dMaSIF --search True --device cuda:0 --random_rotation True --radius 12.0 --n_layers 1
python -W ignore -u main_training.py --experiment_name dMaSIF_search_3layer_12A --batch_size 64 --embedding_layer dMaSIF --search True --device cuda:0 --random_rotation True --radius 12.0 --n_layers 3


================================================
FILE: benchmark_scripts/dMaSIF_site.sh
================================================
# Load environment
python -W ignore -u main_training.py --experiment_name dMaSIF_site_1layer_15A --batch_size 64 --embedding_layer dMaSIF --site True --single_protein True --random_rotation True --radius 15.0 --n_layers 1
python -W ignore -u main_training.py --experiment_name dMaSIF_site_1layer_5A --batch_size 64 --embedding_layer dMaSIF --site True --single_protein True --random_rotation True --radius 5.0 --n_layers 1
python -W ignore -u main_training.py --experiment_name dMaSIF_site_1layer_9A --batch_size 64 --embedding_layer dMaSIF --site True --single_protein True --random_rotation True --radius 9.0 --n_layers 1

python -W ignore -u main_training.py --experiment_name dMaSIF_site_3layer_15A --batch_size 64 --embedding_layer dMaSIF --site True --single_protein True --random_rotation True --radius 15.0 --n_layers 3
python -W ignore -u main_training.py --experiment_name dMaSIF_site_3layer_5A --batch_size 64 --embedding_layer dMaSIF --site True --single_protein True --random_rotation True --radius 5.0 --n_layers 3
python -W ignore -u main_training.py --experiment_name dMaSIF_site_3layer_9A --batch_size 64 --embedding_layer dMaSIF --site True --single_protein True --random_rotation True --radius 9.0 --n_layers 3


================================================
FILE: data.py
================================================
import torch
from torch_geometric.data import InMemoryDataset, Data, DataLoader
from torch_geometric.transforms import Compose
import numpy as np
from scipy.spatial.transform import Rotation
import math
import urllib.request
import tarfile
from pathlib import Path
import requests
from data_preprocessing.convert_pdb2npy import convert_pdbs
from data_preprocessing.convert_ply2npy import convert_plys

tensor = torch.FloatTensor
inttensor = torch.LongTensor


def numpy(x):
    return x.detach().cpu().numpy()


def iface_valid_filter(protein_pair):
    labels1 = protein_pair.y_p1.reshape(-1)
    labels2 = protein_pair.y_p2.reshape(-1)
    valid1 = (
        (torch.sum(labels1) < 0.75 * len(labels1))
        and (torch.sum(labels1) > 30)
        and (torch.sum(labels1) > 0.01 * labels2.shape[0])
    )
    valid2 = (
        (torch.sum(labels2) < 0.75 * len(labels2))
        and (torch.sum(labels2) > 30)
        and (torch.sum(labels2) > 0.01 * labels1.shape[0])
    )

    return valid1 and valid2


class RandomRotationPairAtoms(object):
    r"""Randomly rotate a protein"""

    def __call__(self, data):
        R1 = tensor(Rotation.random().as_matrix())
        R2 = tensor(Rotation.random().as_matrix())

        data.atom_coords_p1 = torch.matmul(R1, data.atom_coords_p1.T).T
        data.xyz_p1 = torch.matmul(R1, data.xyz_p1.T).T
        data.normals_p1 = torch.matmul(R1, data.normals_p1.T).T

        data.atom_coords_p2 = torch.matmul(R2, data.atom_coords_p2.T).T
        data.xyz_p2 = torch.matmul(R2, data.xyz_p2.T).T
        data.normals_p2 = torch.matmul(R2, data.normals_p2.T).T

        data.rand_rot1 = R1
        data.rand_rot2 = R2
        return data

    def __repr__(self):
        return "{}()".format(self.__class__.__name__)


class CenterPairAtoms(object):
    r"""Centers a protein"""

    def __call__(self, data):
        atom_center1 = data.atom_coords_p1.mean(dim=-2, keepdim=True)
        atom_center2 = data.atom_coords_p2.mean(dim=-2, keepdim=True)

        data.atom_coords_p1 = data.atom_coords_p1 - atom_center1
        data.atom_coords_p2 = data.atom_coords_p2 - atom_center2

        data.xyz_p1 = data.xyz_p1 - atom_center1
        data.xyz_p2 = data.xyz_p2 - atom_center2

        data.atom_center1 = atom_center1
        data.atom_center2 = atom_center2
        return data

    def __repr__(self):
        return "{}()".format(self.__class__.__name__)


class NormalizeChemFeatures(object):
    r"""Centers a protein"""

    def __call__(self, data):
        pb_upper = 3.0
        pb_lower = -3.0

        chem_p1 = data.chemical_features_p1
        chem_p2 = data.chemical_features_p2

        pb_p1 = chem_p1[:, 0]
        pb_p2 = chem_p2[:, 0]
        hb_p1 = chem_p1[:, 1]
        hb_p2 = chem_p2[:, 1]
        hp_p1 = chem_p1[:, 2]
        hp_p2 = chem_p2[:, 2]

        # Normalize PB
        pb_p1 = torch.clamp(pb_p1, pb_lower, pb_upper)
        pb_p1 = (pb_p1 - pb_lower) / (pb_upper - pb_lower)
        pb_p1 = 2 * pb_p1 - 1

        pb_p2 = torch.clamp(pb_p2, pb_lower, pb_upper)
        pb_p2 = (pb_p2 - pb_lower) / (pb_upper - pb_lower)
        pb_p2 = 2 * pb_p2 - 1

        # Normalize HP
        hp_p1 = hp_p1 / 4.5
        hp_p2 = hp_p2 / 4.5

        data.chemical_features_p1 = torch.stack([pb_p1, hb_p1, hp_p1]).T
        data.chemical_features_p2 = torch.stack([pb_p2, hb_p2, hp_p2]).T

        return data

    def __repr__(self):
        return "{}()".format(self.__class__.__name__)


def load_protein_npy(pdb_id, data_dir, center=False, single_pdb=False):
    """Loads a protein surface mesh and its features"""

    # Load the data, and read the connectivity information:
    triangles = (
        None
        if single_pdb
        else inttensor(np.load(data_dir / (pdb_id + "_triangles.npy"))).T
    )
    # Normalize the point cloud, as specified by the user:
    points = None if single_pdb else tensor(np.load(data_dir / (pdb_id + "_xyz.npy")))
    center_location = None if single_pdb else torch.mean(points, axis=0, keepdims=True)

    atom_coords = tensor(np.load(data_dir / (pdb_id + "_atomxyz.npy")))
    atom_types = tensor(np.load(data_dir / (pdb_id + "_atomtypes.npy")))

    if center:
        points = points - center_location
        atom_coords = atom_coords - center_location

    # Interface labels
    iface_labels = (
        None
        if single_pdb
        else tensor(np.load(data_dir / (pdb_id + "_iface_labels.npy")).reshape((-1, 1)))
    )

    # Features
    chemical_features = (
        None if single_pdb else tensor(np.load(data_dir / (pdb_id + "_features.npy")))
    )

    # Normals
    normals = (
        None if single_pdb else tensor(np.load(data_dir / (pdb_id + "_normals.npy")))
    )

    protein_data = Data(
        xyz=points,
        face=triangles,
        chemical_features=chemical_features,
        y=iface_labels,
        normals=normals,
        center_location=center_location,
        num_nodes=None if single_pdb else points.shape[0],
        atom_coords=atom_coords,
        atom_types=atom_types,
    )
    return protein_data


class PairData(Data):
    def __init__(
        self,
        xyz_p1=None,
        xyz_p2=None,
        face_p1=None,
        face_p2=None,
        chemical_features_p1=None,
        chemical_features_p2=None,
        y_p1=None,
        y_p2=None,
        normals_p1=None,
        normals_p2=None,
        center_location_p1=None,
        center_location_p2=None,
        atom_coords_p1=None,
        atom_coords_p2=None,
        atom_types_p1=None,
        atom_types_p2=None,
        atom_center1=None,
        atom_center2=None,
        rand_rot1=None,
        rand_rot2=None,
    ):
        super().__init__()
        self.xyz_p1 = xyz_p1
        self.xyz_p2 = xyz_p2
        self.face_p1 = face_p1
        self.face_p2 = face_p2

        self.chemical_features_p1 = chemical_features_p1
        self.chemical_features_p2 = chemical_features_p2
        self.y_p1 = y_p1
        self.y_p2 = y_p2
        self.normals_p1 = normals_p1
        self.normals_p2 = normals_p2
        self.center_location_p1 = center_location_p1
        self.center_location_p2 = center_location_p2
        self.atom_coords_p1 = atom_coords_p1
        self.atom_coords_p2 = atom_coords_p2
        self.atom_types_p1 = atom_types_p1
        self.atom_types_p2 = atom_types_p2
        self.atom_center1 = atom_center1
        self.atom_center2 = atom_center2
        self.rand_rot1 = rand_rot1
        self.rand_rot2 = rand_rot2

    def __inc__(self, key, value):
        if key == "face_p1":
            return self.xyz_p1.size(0)
        if key == "face_p2":
            return self.xyz_p2.size(0)
        else:
            return super(PairData, self).__inc__(key, value)

    def __cat_dim__(self, key, value):
        if ("index" in key) or ("face" in key):
            return 1
        else:
            return 0


def load_protein_pair(pdb_id, data_dir,single_pdb=False):
    """Loads a protein surface mesh and its features"""
    pspl = pdb_id.split("_")
    p1_id = pspl[0] + "_" + pspl[1]
    p2_id = pspl[0] + "_" + pspl[2]

    p1 = load_protein_npy(p1_id, data_dir, center=False,single_pdb=single_pdb)
    p2 = load_protein_npy(p2_id, data_dir, center=False,single_pdb=single_pdb)
    # pdist = ((p1['xyz'][:,None,:]-p2['xyz'][None,:,:])**2).sum(-1).sqrt()
    # pdist = pdist<2.0
    # y_p1 = (pdist.sum(1)>0).to(torch.float).reshape(-1,1)
    # y_p2 = (pdist.sum(0)>0).to(torch.float).reshape(-1,1)
    y_p1 = p1["y"]
    y_p2 = p2["y"]

    protein_pair_data = PairData(
        xyz_p1=p1["xyz"],
        xyz_p2=p2["xyz"],
        face_p1=p1["face"],
        face_p2=p2["face"],
        chemical_features_p1=p1["chemical_features"],
        chemical_features_p2=p2["chemical_features"],
        y_p1=y_p1,
        y_p2=y_p2,
        normals_p1=p1["normals"],
        normals_p2=p2["normals"],
        center_location_p1=p1["center_location"],
        center_location_p2=p2["center_location"],
        atom_coords_p1=p1["atom_coords"],
        atom_coords_p2=p2["atom_coords"],
        atom_types_p1=p1["atom_types"],
        atom_types_p2=p2["atom_types"],
    )
    return protein_pair_data


class ProteinPairsSurfaces(InMemoryDataset):
    url = ""

    def __init__(self, root, ppi=False, train=True, transform=None, pre_transform=None):
        self.ppi = ppi
        super(ProteinPairsSurfaces, self).__init__(root, transform, pre_transform)
        path = self.processed_paths[0] if train else self.processed_paths[1]
        self.data, self.slices = torch.load(path)

    @property
    def raw_file_names(self):
        return "masif_site_masif_search_pdbs_and_ply_files.tar.gz"

    @property
    def processed_file_names(self):
        if not self.ppi:
            file_names = [
                "training_pairs_data.pt",
                "testing_pairs_data.pt",
                "training_pairs_data_ids.npy",
                "testing_pairs_data_ids.npy",
            ]
        else:
            file_names = [
                "training_pairs_data_ppi.pt",
                "testing_pairs_data_ppi.pt",
                "training_pairs_data_ids_ppi.npy",
                "testing_pairs_data_ids_ppi.npy",
            ]
        return file_names

    def download(self):
        url = 'https://zenodo.org/record/2625420/files/masif_site_masif_search_pdbs_and_ply_files.tar.gz'
        target_path = self.raw_paths[0]
        response = requests.get(url, stream=True)
        if response.status_code == 200:
            with open(target_path, 'wb') as f:
                f.write(response.raw.read())
                
        #raise RuntimeError(
        #    "Dataset not found. Please download {} from {} and move it to {}".format(
        #        self.raw_file_names, self.url, self.raw_dir
        #    )
        #)

    def process(self):
        pdb_dir = Path(self.root) / "raw" / "01-benchmark_pdbs"
        surf_dir = Path(self.root) / "raw" / "01-benchmark_surfaces"
        protein_dir = Path(self.root) / "raw" / "01-benchmark_surfaces_npy"
        lists_dir = Path('./lists')

        # Untar surface files
        if not (pdb_dir.exists() and surf_dir.exists()):
            tar = tarfile.open(self.raw_paths[0])
            tar.extractall(self.raw_dir)
            tar.close()

        if not protein_dir.exists():
            protein_dir.mkdir(parents=False, exist_ok=False)
            convert_plys(surf_dir,protein_dir)
            convert_pdbs(pdb_dir,protein_dir)

        with open(lists_dir / "training.txt") as f_tr, open(
            lists_dir / "testing.txt"
        ) as f_ts:
            training_list = sorted(f_tr.read().splitlines())
            testing_list = sorted(f_ts.read().splitlines())

        with open(lists_dir / "training_ppi.txt") as f_tr, open(
            lists_dir / "testing_ppi.txt"
        ) as f_ts:
            training_pairs_list = sorted(f_tr.read().splitlines())
            testing_pairs_list = sorted(f_ts.read().splitlines())
            pairs_list = sorted(training_pairs_list + testing_pairs_list)

        if not self.ppi:
            training_pairs_list = []
            for p in pairs_list:
                pspl = p.split("_")
                p1 = pspl[0] + "_" + pspl[1]
                p2 = pspl[0] + "_" + pspl[2]

                if p1 in training_list:
                    training_pairs_list.append(p)
                if p2 in training_list:
                    training_pairs_list.append(pspl[0] + "_" + pspl[2] + "_" + pspl[1])

            testing_pairs_list = []
            for p in pairs_list:
                pspl = p.split("_")
                p1 = pspl[0] + "_" + pspl[1]
                p2 = pspl[0] + "_" + pspl[2]
                if p1 in testing_list:
                    testing_pairs_list.append(p)
                if p2 in testing_list:
                    testing_pairs_list.append(pspl[0] + "_" + pspl[2] + "_" + pspl[1])

        # # Read data into huge `Data` list.
        training_pairs_data = []
        training_pairs_data_ids = []
        for p in training_pairs_list:
            try:
                protein_pair = load_protein_pair(p, protein_dir)
            except FileNotFoundError:
                continue
            training_pairs_data.append(protein_pair)
            training_pairs_data_ids.append(p)

        testing_pairs_data = []
        testing_pairs_data_ids = []
        for p in testing_pairs_list:
            try:
                protein_pair = load_protein_pair(p, protein_dir)
            except FileNotFoundError:
                continue
            testing_pairs_data.append(protein_pair)
            testing_pairs_data_ids.append(p)

        if self.pre_filter is not None:
            training_pairs_data = [
                data for data in training_pairs_data if self.pre_filter(data)
            ]
            testing_pairs_data = [
                data for data in testing_pairs_data if self.pre_filter(data)
            ]

        if self.pre_transform is not None:
            training_pairs_data = [
                self.pre_transform(data) for data in training_pairs_data
            ]
            testing_pairs_data = [
                self.pre_transform(data) for data in testing_pairs_data
            ]

        training_pairs_data, training_pairs_slices = self.collate(training_pairs_data)
        torch.save(
            (training_pairs_data, training_pairs_slices), self.processed_paths[0]
        )
        np.save(self.processed_paths[2], training_pairs_data_ids)
        testing_pairs_data, testing_pairs_slices = self.collate(testing_pairs_data)
        torch.save((testing_pairs_data, testing_pairs_slices), self.processed_paths[1])
        np.save(self.processed_paths[3], testing_pairs_data_ids)


================================================
FILE: data_analysis/analyse_atomnet.ipynb
================================================
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