modeling_mxm.py

import os
import torch
import torch.nn as nn
import torch.nn.functional as F
from torch.nn import Parameter, Sequential, ModuleList, Linear

from rdkit import Chem
from rdkit.Chem import AllChem

from transformers import PretrainedConfig
from transformers import PreTrainedModel
from transformers import AutoModel

from torch_geometric.data import Data
from torch_geometric.loader import DataLoader
from torch_geometric.utils import remove_self_loops, add_self_loops, sort_edge_index
from torch_scatter import scatter
from torch_geometric.nn import global_add_pool, radius
from torch_sparse import SparseTensor

# from mxm_model.configuration_mxm import MXMConfig

from tqdm import tqdm
import numpy as np
import pandas as pd
from typing import List
import math
import inspect
from operator import itemgetter
from collections import OrderedDict
from math import sqrt, pi as PI
from scipy.optimize import brentq
from scipy import special as sp

try:
    import sympy as sym
except ImportError:
    sym = None



class SmilesDataset(torch.utils.data.Dataset):
    def __init__(self, smiles):
        self.smiles_list = smiles
        self.data_list = []


    def __len__(self):
        return len(self.data_list)

    def __getitem__(self, idx):
        return self.data_list[idx]

    def get_data(self, smiles):
        self.smiles_list = smiles
        # self.data_list = []
        # bonds = {BT.SINGLE: 0, BT.DOUBLE: 1, BT.TRIPLE: 2, BT.AROMATIC: 3}
        types = {'H': 0, 'C': 1, 'N': 2, 'O': 3, 'S': 4}

        for i in range(len(self.smiles_list)):
            # 将 SMILES 表示转换为 RDKit 的分子对象
            # print(self.smiles_list[i])
            mol = Chem.MolFromSmiles(self.smiles_list[i])  # 从smiles编码中获取结构信息
            if mol is None:
                print("无法创建Mol对象", self.smiles_list[i])
            else:

                mol3d = Chem.AddHs(
                    mol)  # 在rdkit中,分子在默认情况下是不显示氢的,但氢原子对于真实的几何构象计算有很大的影响,所以在计算3D构象前,需要使用Chem.AddHs()方法加上氢原子
                if mol3d is None:
                    print("无法创建mol3d对象", self.smiles_list[i])
                else:
                    AllChem.EmbedMolecule(mol3d, randomSeed=1)  # 生成3D构象

                    N = mol3d.GetNumAtoms()
                    # 获取原子坐标信息
                    if mol3d.GetNumConformers() > 0:
                        conformer = mol3d.GetConformer()
                        pos = conformer.GetPositions()
                        pos = torch.tensor(pos, dtype=torch.float)

                        type_idx = []
                        # atomic_number = []
                        # aromatic = []
                        # sp = []
                        # sp2 = []
                        # sp3 = []
                        for atom in mol3d.GetAtoms():
                            type_idx.append(types[atom.GetSymbol()])
                            # atomic_number.append(atom.GetAtomicNum())
                            # aromatic.append(1 if atom.GetIsAromatic() else 0)
                            # hybridization = atom.GetHybridization()
                            # sp.append(1 if hybridization == HybridizationType.SP else 0)
                            # sp2.append(1 if hybridization == HybridizationType.SP2 else 0)
                            # sp3.append(1 if hybridization == HybridizationType.SP3 else 0)

                        # z = torch.tensor(atomic_number, dtype=torch.long)

                        row, col, edge_type = [], [], []
                        for bond in mol3d.GetBonds():
                            start, end = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx()
                            row += [start, end]
                            col += [end, start]
                            # edge_type += 2 * [bonds[bond.GetBondType()]]

                        edge_index = torch.tensor([row, col], dtype=torch.long)
                        # edge_type = torch.tensor(edge_type, dtype=torch.long)
                        # edge_attr = F.one_hot(edge_type, num_classes=len(bonds)).to(torch.float)

                        perm = (edge_index[0] * N + edge_index[1]).argsort()
                        edge_index = edge_index[:, perm]
                        # edge_type = edge_type[perm]
                        # edge_attr = edge_attr[perm]
                        #
                        # row, col = edge_index
                        # hs = (z == 1).to(torch.float)

                        x = torch.tensor(type_idx).to(torch.float)

                        # y = self.y_list[i]

                        data = Data(x=x, pos=pos, edge_index=edge_index, smiles=self.smiles_list[i])

                        self.data_list.append(data)
                    else:
                        print("无法创建comfor", self.smiles_list[i])
        return self.data_list




class EMA:
    def __init__(self, model, decay):
        self.decay = decay
        self.shadow = {}
        self.original = {}

        # Register model parameters
        for name, param in model.named_parameters():
            if param.requires_grad:
                self.shadow[name] = param.data.clone()

    def __call__(self, model, num_updates=99999):
        decay = min(self.decay, (1.0 + num_updates) / (10.0 + num_updates))
        for name, param in model.named_parameters():
            if param.requires_grad:
                assert name in self.shadow
                new_average = \
                    (1.0 - decay) * param.data + decay * self.shadow[name]
                self.shadow[name] = new_average.clone()

    def assign(self, model):
        for name, param in model.named_parameters():
            if param.requires_grad:
                assert name in self.shadow
                self.original[name] = param.data.clone()
                param.data = self.shadow[name]

    def resume(self, model):
        for name, param in model.named_parameters():
            if param.requires_grad:
                assert name in self.shadow
                param.data = self.original[name]


def MLP(channels):
    return Sequential(*[
        Sequential(Linear(channels[i - 1], channels[i]), SiLU())
        for i in range(1, len(channels))])


class Res(nn.Module):
    def __init__(self, dim):
        super(Res, self).__init__()

        self.mlp = MLP([dim, dim, dim])

    def forward(self, m):
        m1 = self.mlp(m)
        m_out = m1 + m
        return m_out


def compute_idx(pos, edge_index):

    pos_i = pos[edge_index[0]]
    pos_j = pos[edge_index[1]]

    d_ij = torch.norm(abs(pos_j - pos_i), dim=-1, keepdim=False).unsqueeze(-1) + 1e-5
    v_ji = (pos_i - pos_j) / d_ij

    unique, counts = torch.unique(edge_index[0], sorted=True, return_counts=True) #Get central values
    full_index = torch.arange(0, edge_index[0].size()[0]).cuda().int() #init full index
    #print('full_index', full_index)

    #Compute 1
    repeat = torch.repeat_interleave(counts, counts)
    counts_repeat1 = torch.repeat_interleave(full_index, repeat) #0,...,0,1,...,1,...

    #Compute 2
    split = torch.split(full_index, counts.tolist()) #split full index
    index2 = list(edge_index[0].data.cpu().numpy()) #get repeat index
    counts_repeat2 = torch.cat(itemgetter(*index2)(split), dim=0) #0,1,2,...,0,1,2,..

    #Compute angle embeddings
    v1 = v_ji[counts_repeat1.long()]
    v2 = v_ji[counts_repeat2.long()]

    angle = (v1*v2).sum(-1).unsqueeze(-1)
    angle = torch.clamp(angle, min=-1.0, max=1.0) + 1e-6 + 1.0

    return counts_repeat1.long(), counts_repeat2.long(), angle


def Jn(r, n):
    return np.sqrt(np.pi / (2 * r)) * sp.jv(n + 0.5, r)


def Jn_zeros(n, k):
    zerosj = np.zeros((n, k), dtype='float32')
    zerosj[0] = np.arange(1, k + 1) * np.pi
    points = np.arange(1, k + n) * np.pi
    racines = np.zeros(k + n - 1, dtype='float32')
    for i in range(1, n):
        for j in range(k + n - 1 - i):
            foo = brentq(Jn, points[j], points[j + 1], (i, ))
            racines[j] = foo
        points = racines
        zerosj[i][:k] = racines[:k]

    return zerosj


def spherical_bessel_formulas(n):
    x = sym.symbols('x')

    f = [sym.sin(x) / x]
    a = sym.sin(x) / x
    for i in range(1, n):
        b = sym.diff(a, x) / x
        f += [sym.simplify(b * (-x)**i)]
        a = sym.simplify(b)
    return f


def bessel_basis(n, k):
    zeros = Jn_zeros(n, k)
    normalizer = []
    for order in range(n):
        normalizer_tmp = []
        for i in range(k):
            normalizer_tmp += [0.5 * Jn(zeros[order, i], order + 1)**2]
        normalizer_tmp = 1 / np.array(normalizer_tmp)**0.5
        normalizer += [normalizer_tmp]

    f = spherical_bessel_formulas(n)
    x = sym.symbols('x')
    bess_basis = []
    for order in range(n):
        bess_basis_tmp = []
        for i in range(k):
            bess_basis_tmp += [
                sym.simplify(normalizer[order][i] *
                             f[order].subs(x, zeros[order, i] * x))
            ]
        bess_basis += [bess_basis_tmp]
    return bess_basis


def sph_harm_prefactor(k, m):
    return ((2 * k + 1) * np.math.factorial(k - abs(m)) /
            (4 * np.pi * np.math.factorial(k + abs(m))))**0.5


def associated_legendre_polynomials(k, zero_m_only=True):
    z = sym.symbols('z')
    P_l_m = [[0] * (j + 1) for j in range(k)]

    P_l_m[0][0] = 1
    if k > 0:
        P_l_m[1][0] = z

        for j in range(2, k):
            P_l_m[j][0] = sym.simplify(((2 * j - 1) * z * P_l_m[j - 1][0] -
                                        (j - 1) * P_l_m[j - 2][0]) / j)
        if not zero_m_only:
            for i in range(1, k):
                P_l_m[i][i] = sym.simplify((1 - 2 * i) * P_l_m[i - 1][i - 1])
                if i + 1 < k:
                    P_l_m[i + 1][i] = sym.simplify(
                        (2 * i + 1) * z * P_l_m[i][i])
                for j in range(i + 2, k):
                    P_l_m[j][i] = sym.simplify(
                        ((2 * j - 1) * z * P_l_m[j - 1][i] -
                         (i + j - 1) * P_l_m[j - 2][i]) / (j - i))

    return P_l_m


def real_sph_harm(k, zero_m_only=True, spherical_coordinates=True):
    if not zero_m_only:
        S_m = [0]
        C_m = [1]
        for i in range(1, k):
            x = sym.symbols('x')
            y = sym.symbols('y')
            S_m += [x * S_m[i - 1] + y * C_m[i - 1]]
            C_m += [x * C_m[i - 1] - y * S_m[i - 1]]

    P_l_m = associated_legendre_polynomials(k, zero_m_only)
    if spherical_coordinates:
        theta = sym.symbols('theta')
        z = sym.symbols('z')
        for i in range(len(P_l_m)):
            for j in range(len(P_l_m[i])):
                if type(P_l_m[i][j]) != int:
                    P_l_m[i][j] = P_l_m[i][j].subs(z, sym.cos(theta))
        if not zero_m_only:
            phi = sym.symbols('phi')
            for i in range(len(S_m)):
                S_m[i] = S_m[i].subs(x,
                                     sym.sin(theta) * sym.cos(phi)).subs(
                                         y,
                                         sym.sin(theta) * sym.sin(phi))
            for i in range(len(C_m)):
                C_m[i] = C_m[i].subs(x,
                                     sym.sin(theta) * sym.cos(phi)).subs(
                                         y,
                                         sym.sin(theta) * sym.sin(phi))

    Y_func_l_m = [['0'] * (2 * j + 1) for j in range(k)]
    for i in range(k):
        Y_func_l_m[i][0] = sym.simplify(sph_harm_prefactor(i, 0) * P_l_m[i][0])

    if not zero_m_only:
        for i in range(1, k):
            for j in range(1, i + 1):
                Y_func_l_m[i][j] = sym.simplify(
                    2**0.5 * sph_harm_prefactor(i, j) * C_m[j] * P_l_m[i][j])
        for i in range(1, k):
            for j in range(1, i + 1):
                Y_func_l_m[i][-j] = sym.simplify(
                    2**0.5 * sph_harm_prefactor(i, -j) * S_m[j] * P_l_m[i][j])

    return Y_func_l_m


class BesselBasisLayer(torch.nn.Module):
    def __init__(self, num_radial, cutoff, envelope_exponent=6):
        super(BesselBasisLayer, self).__init__()
        self.cutoff = cutoff
        self.envelope = Envelope(envelope_exponent)

        self.freq = torch.nn.Parameter(torch.Tensor(num_radial))

        self.reset_parameters()

    def reset_parameters(self):
        # 代替in-place操作
        # torch.arange(1, self.freq.numel() + 1, out=self.freq).mul_(PI)
        # self.freq = torch.arange(1, self.freq.numel() + 1, out=self.freq).mul_(PI)

        # 计算临时张量并存储到 tmp_tensor 变量中
        tmp_tensor = torch.arange(1, self.freq.numel() + 1, dtype=self.freq.dtype, device=self.freq.device)

        # 使用乘法函数实现数乘并将结果保存到 self.freq 张量上
        self.freq.data = torch.mul(tmp_tensor, PI)

    def forward(self, dist):
        dist = dist.unsqueeze(-1) / self.cutoff
        return self.envelope(dist) * (self.freq * dist).sin()


class SiLU(nn.Module):
    def __init__(self):
        super().__init__()

    def forward(self, input):
        return silu(input)


def silu(input):
    return input * torch.sigmoid(input)


class Envelope(torch.nn.Module):
    def __init__(self, exponent):
        super(Envelope, self).__init__()
        self.p = exponent
        self.a = -(self.p + 1) * (self.p + 2) / 2
        self.b = self.p * (self.p + 2)
        self.c = -self.p * (self.p + 1) / 2

    def forward(self, x):
        p, a, b, c = self.p, self.a, self.b, self.c
        x_pow_p0 = x.pow(p)
        x_pow_p1 = x_pow_p0 * x
        env_val = 1. / x + a * x_pow_p0 + b * x_pow_p1 + c * x_pow_p1 * x

        zero = torch.zeros_like(x)
        return torch.where(x < 1, env_val, zero)


class SphericalBasisLayer(torch.nn.Module):
    def __init__(self, num_spherical, num_radial, cutoff=5.0,
                 envelope_exponent=5):
        super(SphericalBasisLayer, self).__init__()
        assert num_radial <= 64
        self.num_spherical = num_spherical
        self.num_radial = num_radial
        self.cutoff = cutoff
        self.envelope = Envelope(envelope_exponent)

        bessel_forms = bessel_basis(num_spherical, num_radial)
        sph_harm_forms = real_sph_harm(num_spherical)
        self.sph_funcs = []
        self.bessel_funcs = []

        x, theta = sym.symbols('x theta')
        modules = {'sin': torch.sin, 'cos': torch.cos}
        for i in range(num_spherical):
            if i == 0:
                sph1 = sym.lambdify([theta], sph_harm_forms[i][0], modules)(0)
                self.sph_funcs.append(lambda x: torch.zeros_like(x) + sph1)
            else:
                sph = sym.lambdify([theta], sph_harm_forms[i][0], modules)
                self.sph_funcs.append(sph)
            for j in range(num_radial):
                bessel = sym.lambdify([x], bessel_forms[i][j], modules)
                self.bessel_funcs.append(bessel)

    def forward(self, dist, angle, idx_kj):
        dist = dist / self.cutoff
        rbf = torch.stack([f(dist) for f in self.bessel_funcs], dim=1)
        rbf = self.envelope(dist).unsqueeze(-1) * rbf

        cbf = torch.stack([f(angle) for f in self.sph_funcs], dim=1)

        n, k = self.num_spherical, self.num_radial
        out = (rbf[idx_kj].view(-1, n, k) * cbf.view(-1, n, 1)).view(-1, n * k)
        return out



msg_special_args = set([
    'edge_index',
    'edge_index_i',
    'edge_index_j',
    'size',
    'size_i',
    'size_j',
])

aggr_special_args = set([
    'index',
    'dim_size',
])

update_special_args = set([])


class MessagePassing(torch.nn.Module):
    r"""Base class for creating message passing layers

    .. math::
        \mathbf{x}_i^{\prime} = \gamma_{\mathbf{\Theta}} \left( \mathbf{x}_i,
        \square_{j \in \mathcal{N}(i)} \, \phi_{\mathbf{\Theta}}
        \left(\mathbf{x}_i, \mathbf{x}_j,\mathbf{e}_{i,j}\right) \right),

    where :math:`\square` denotes a differentiable, permutation invariant
    function, *e.g.*, sum, mean or max, and :math:`\gamma_{\mathbf{\Theta}}`
    and :math:`\phi_{\mathbf{\Theta}}` denote differentiable functions such as
    MLPs.
    See `here <https://pytorch-geometric.readthedocs.io/en/latest/notes/
    create_gnn.html>`__ for the accompanying tutorial.

    Args:
        aggr (string, optional): The aggregation scheme to use
            (:obj:`"add"`, :obj:`"mean"` or :obj:`"max"`).
            (default: :obj:`"add"`)
        flow (string, optional): The flow direction of message passing
            (:obj:`"source_to_target"` or :obj:`"target_to_source"`).
            (default: :obj:`"source_to_target"`)
        node_dim (int, optional): The axis along which to propagate.
            (default: :obj:`0`)
    """
    def __init__(self, aggr='add', flow='target_to_source', node_dim=0):
        super(MessagePassing, self).__init__()

        self.aggr = aggr
        assert self.aggr in ['add', 'mean', 'max']

        self.flow = flow
        assert self.flow in ['source_to_target', 'target_to_source']

        self.node_dim = node_dim
        assert self.node_dim >= 0

        self.__msg_params__ = inspect.signature(self.message).parameters
        self.__msg_params__ = OrderedDict(self.__msg_params__)

        self.__aggr_params__ = inspect.signature(self.aggregate).parameters
        self.__aggr_params__ = OrderedDict(self.__aggr_params__)
        self.__aggr_params__.popitem(last=False)

        self.__update_params__ = inspect.signature(self.update).parameters
        self.__update_params__ = OrderedDict(self.__update_params__)
        self.__update_params__.popitem(last=False)

        msg_args = set(self.__msg_params__.keys()) - msg_special_args
        aggr_args = set(self.__aggr_params__.keys()) - aggr_special_args
        update_args = set(self.__update_params__.keys()) - update_special_args

        self.__args__ = set().union(msg_args, aggr_args, update_args)

    def __set_size__(self, size, index, tensor):
        if not torch.is_tensor(tensor):
            pass
        elif size[index] is None:
            size[index] = tensor.size(self.node_dim)
        elif size[index] != tensor.size(self.node_dim):
            raise ValueError(
                (f'Encountered node tensor with size '
                 f'{tensor.size(self.node_dim)} in dimension {self.node_dim}, '
                 f'but expected size {size[index]}.'))

    def __collect__(self, edge_index, size, kwargs):
        i, j = (0, 1) if self.flow == "target_to_source" else (1, 0)
        ij = {"_i": i, "_j": j}

        out = {}
        for arg in self.__args__:
            if arg[-2:] not in ij.keys():
                out[arg] = kwargs.get(arg, inspect.Parameter.empty)
            else:
                idx = ij[arg[-2:]]
                data = kwargs.get(arg[:-2], inspect.Parameter.empty)

                if data is inspect.Parameter.empty:
                    out[arg] = data
                    continue

                if isinstance(data, tuple) or isinstance(data, list):
                    assert len(data) == 2
                    self.__set_size__(size, 1 - idx, data[1 - idx])
                    data = data[idx]

                if not torch.is_tensor(data):
                    out[arg] = data
                    continue

                self.__set_size__(size, idx, data)
                out[arg] = data.index_select(self.node_dim, edge_index[idx])

        size[0] = size[1] if size[0] is None else size[0]
        size[1] = size[0] if size[1] is None else size[1]

        # Add special message arguments.
        out['edge_index'] = edge_index
        out['edge_index_i'] = edge_index[i]
        out['edge_index_j'] = edge_index[j]
        out['size'] = size
        out['size_i'] = size[i]
        out['size_j'] = size[j]

        # Add special aggregate arguments.
        out['index'] = out['edge_index_i']
        out['dim_size'] = out['size_i']

        return out

    def __distribute__(self, params, kwargs):
        out = {}
        for key, param in params.items():
            data = kwargs[key]
            if data is inspect.Parameter.empty:
                if param.default is inspect.Parameter.empty:
                    raise TypeError(f'Required parameter {key} is empty.')
                data = param.default
            out[key] = data
        return out

    def propagate(self, edge_index, size=None, **kwargs):
        r"""The initial call to start propagating messages.

        Args:
            edge_index (Tensor): The indices of a general (sparse) assignment
                matrix with shape :obj:`[N, M]` (can be directed or
                undirected).
            size (list or tuple, optional): The size :obj:`[N, M]` of the
                assignment matrix. If set to :obj:`None`, the size will be
                automatically inferred and assumed to be quadratic.
                (default: :obj:`None`)
            **kwargs: Any additional data which is needed to construct and
                aggregate messages, and to update node embeddings.
        """

        size = [None, None] if size is None else size
        size = [size, size] if isinstance(size, int) else size
        size = size.tolist() if torch.is_tensor(size) else size
        size = list(size) if isinstance(size, tuple) else size
        assert isinstance(size, list)
        assert len(size) == 2

        kwargs = self.__collect__(edge_index, size, kwargs)

        msg_kwargs = self.__distribute__(self.__msg_params__, kwargs)

        m = self.message(**msg_kwargs)
        aggr_kwargs = self.__distribute__(self.__aggr_params__, kwargs)
        m = self.aggregate(m, **aggr_kwargs)

        update_kwargs = self.__distribute__(self.__update_params__, kwargs)
        m = self.update(m, **update_kwargs)

        return m

    def message(self, x_j):  # pragma: no cover
        r"""Constructs messages to node :math:`i` in analogy to
        :math:`\phi_{\mathbf{\Theta}}` for each edge in
        :math:`(j,i) \in \mathcal{E}` if :obj:`flow="source_to_target"` and
        :math:`(i,j) \in \mathcal{E}` if :obj:`flow="target_to_source"`.
        Can take any argument which was initially passed to :meth:`propagate`.
        In addition, tensors passed to :meth:`propagate` can be mapped to the
        respective nodes :math:`i` and :math:`j` by appending :obj:`_i` or
        :obj:`_j` to the variable name, *.e.g.* :obj:`x_i` and :obj:`x_j`.
        """

        return x_j

    def aggregate(self, inputs, index, dim_size):  # pragma: no cover
        r"""Aggregates messages from neighbors as
        :math:`\square_{j \in \mathcal{N}(i)}`.

        By default, delegates call to scatter functions that support
        "add", "mean" and "max" operations specified in :meth:`__init__` by
        the :obj:`aggr` argument.
        """

        return scatter(inputs, index, dim=self.node_dim, dim_size=dim_size, reduce=self.aggr)

    def update(self, inputs):  # pragma: no cover
        r"""Updates node embeddings in analogy to
        :math:`\gamma_{\mathbf{\Theta}}` for each node
        :math:`i \in \mathcal{V}`.
        Takes in the output of aggregation as first argument and any argument
        which was initially passed to :meth:`propagate`.
        """

        return inputs

class MXMNet(nn.Module):
    def __init__(self, dim=128, n_layer=6, cutoff=5.0, num_spherical=7, num_radial=6, envelope_exponent=5):
        super(MXMNet, self).__init__()

        self.dim = dim
        self.n_layer = n_layer
        self.cutoff = cutoff

        self.embeddings = nn.Parameter(torch.ones((5, self.dim)))

        self.rbf_l = BesselBasisLayer(16, 5, envelope_exponent)
        self.rbf_g = BesselBasisLayer(16, self.cutoff, envelope_exponent)
        self.sbf = SphericalBasisLayer(num_spherical, num_radial, 5, envelope_exponent)

        self.rbf_g_mlp = MLP([16, self.dim])
        self.rbf_l_mlp = MLP([16, self.dim])

        self.sbf_1_mlp = MLP([num_spherical * num_radial, self.dim])
        self.sbf_2_mlp = MLP([num_spherical * num_radial, self.dim])

        self.global_layers = torch.nn.ModuleList()
        for layer in range(self.n_layer):
            self.global_layers.append(Global_MP(self.dim))

        self.local_layers = torch.nn.ModuleList()
        for layer in range(self.n_layer):
            self.local_layers.append(Local_MP(self.dim))

        self.init()

    def init(self):
        stdv = math.sqrt(3)
        self.embeddings.data.uniform_(-stdv, stdv)

    def indices(self, edge_index, num_nodes):
        row, col = edge_index

        value = torch.arange(row.size(0), device=row.device)
        adj_t = SparseTensor(row=col, col=row, value=value,
                             sparse_sizes=(num_nodes, num_nodes))

        #Compute the node indices for two-hop angles
        adj_t_row = adj_t[row]
        num_triplets = adj_t_row.set_value(None).sum(dim=1).to(torch.long)

        idx_i = col.repeat_interleave(num_triplets)
        idx_j = row.repeat_interleave(num_triplets)
        idx_k = adj_t_row.storage.col()
        mask = idx_i != idx_k
        idx_i_1, idx_j, idx_k = idx_i[mask], idx_j[mask], idx_k[mask]

        idx_kj = adj_t_row.storage.value()[mask]
        idx_ji_1 = adj_t_row.storage.row()[mask]

        #Compute the node indices for one-hop angles
        adj_t_col = adj_t[col]

        num_pairs = adj_t_col.set_value(None).sum(dim=1).to(torch.long)
        idx_i_2 = row.repeat_interleave(num_pairs)
        idx_j1 = col.repeat_interleave(num_pairs)
        idx_j2 = adj_t_col.storage.col()

        idx_ji_2 = adj_t_col.storage.row()
        idx_jj = adj_t_col.storage.value()

        return idx_i_1, idx_j, idx_k, idx_kj, idx_ji_1, idx_i_2, idx_j1, idx_j2, idx_jj, idx_ji_2


    def forward_features(self, data):
        x = data.x
        edge_index = data.edge_index
        pos = data.pos
        batch = data.batch
        # Initialize node embeddings
        h = torch.index_select(self.embeddings, 0, x.long())

        '''局部层--------------------------------------------------------------------------
        '''
        # Get the edges and pairwise distances in the local layer
        edge_index_l, _ = remove_self_loops(edge_index)  # 移除自环后的边索引
        j_l, i_l = edge_index_l
        dist_l = (pos[i_l] - pos[j_l]).pow(2).sum(dim=-1).sqrt()  # 两个节点之间的距离

        '''全局层--------------------------------------------------------------------------
        '''
        # Get the edges pairwise distances in the global layer
        # radius函数返回两个节点之间的距离小于cutoff的边索引
        row, col = radius(pos, pos, self.cutoff, batch, batch, max_num_neighbors=500)
        edge_index_g = torch.stack([row, col], dim=0)
        edge_index_g, _ = remove_self_loops(edge_index_g)
        j_g, i_g = edge_index_g
        dist_g = (pos[i_g] - pos[j_g]).pow(2).sum(dim=-1).sqrt()

        # Compute the node indices for defining the angles
        idx_i_1, idx_j, idx_k, idx_kj, idx_ji, idx_i_2, idx_j1, idx_j2, idx_jj, idx_ji_2 = self.indices(edge_index_l, num_nodes=h.size(0))

        # Compute the two-hop angles
        pos_ji_1, pos_kj = pos[idx_j] - pos[idx_i_1], pos[idx_k] - pos[idx_j]
        a = (pos_ji_1 * pos_kj).sum(dim=-1)
        b = torch.cross(pos_ji_1, pos_kj).norm(dim=-1)
        angle_1 = torch.atan2(b, a)

        # Compute the one-hop angles
        pos_ji_2, pos_jj = pos[idx_j1] - pos[idx_i_2], pos[idx_j2] - pos[idx_j1]
        a = (pos_ji_2 * pos_jj).sum(dim=-1)
        b = torch.cross(pos_ji_2, pos_jj).norm(dim=-1)
        angle_2 = torch.atan2(b, a)

        # Get the RBF and SBF embeddings
        rbf_g = self.rbf_g(dist_g)
        rbf_l = self.rbf_l(dist_l)
        sbf_1 = self.sbf(dist_l, angle_1, idx_kj)
        sbf_2 = self.sbf(dist_l, angle_2, idx_jj)

        rbf_g = self.rbf_g_mlp(rbf_g)
        rbf_l = self.rbf_l_mlp(rbf_l)
        sbf_1 = self.sbf_1_mlp(sbf_1)
        sbf_2 = self.sbf_2_mlp(sbf_2)

        # Perform the message passing schemes
        node_sum = 0

        for layer in range(self.n_layer):
            h = self.global_layers[layer](h, rbf_g, edge_index_g)
            h, t = self.local_layers[layer](h, rbf_l, sbf_1, sbf_2, idx_kj, idx_ji, idx_jj, idx_ji_2, edge_index_l)
            node_sum += t

        # Readout
        output = global_add_pool(node_sum, batch)
        return output.view(-1)

    def loss(self, pred, label):
        pred, label = pred.reshape(-1), label.reshape(-1)
        return F.mse_loss(pred, label)


class Global_MP(MessagePassing):

    def __init__(self, dim):
        super(Global_MP, self).__init__()
        self.dim = dim

        self.h_mlp = MLP([self.dim, self.dim])

        self.res1 = Res(self.dim)
        self.res2 = Res(self.dim)
        self.res3 = Res(self.dim)
        self.mlp = MLP([self.dim, self.dim])

        self.x_edge_mlp = MLP([self.dim * 3, self.dim])
        self.linear = nn.Linear(self.dim, self.dim, bias=False)

    def forward(self, h, edge_attr, edge_index):
        edge_index, _ = add_self_loops(edge_index, num_nodes=h.size(0))

        res_h = h

        # Integrate the Cross Layer Mapping inside the Global Message Passing
        h = self.h_mlp(h)

        # Message Passing operation
        h = self.propagate(edge_index, x=h, num_nodes=h.size(0), edge_attr=edge_attr)

        # Update function f_u
        h = self.res1(h)
        h = self.mlp(h) + res_h
        h = self.res2(h)
        h = self.res3(h)

        # Message Passing operation
        h = self.propagate(edge_index, x=h, num_nodes=h.size(0), edge_attr=edge_attr)

        return h

    def message(self, x_i, x_j, edge_attr, edge_index, num_nodes):
        num_edge = edge_attr.size()[0]

        x_edge = torch.cat((x_i[:num_edge], x_j[:num_edge], edge_attr), -1)
        x_edge = self.x_edge_mlp(x_edge)

        x_j = torch.cat((self.linear(edge_attr) * x_edge, x_j[num_edge:]), dim=0)

        return x_j

    def update(self, aggr_out):
        return aggr_out


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

        self.h_mlp = MLP([self.dim, self.dim])

        self.mlp_kj = MLP([3 * self.dim, self.dim])
        self.mlp_ji_1 = MLP([3 * self.dim, self.dim])
        self.mlp_ji_2 = MLP([self.dim, self.dim])
        self.mlp_jj = MLP([self.dim, self.dim])

        self.mlp_sbf1 = MLP([self.dim, self.dim, self.dim])
        self.mlp_sbf2 = MLP([self.dim, self.dim, self.dim])
        self.lin_rbf1 = nn.Linear(self.dim, self.dim, bias=False)
        self.lin_rbf2 = nn.Linear(self.dim, self.dim, bias=False)

        self.res1 = Res(self.dim)
        self.res2 = Res(self.dim)
        self.res3 = Res(self.dim)

        self.lin_rbf_out = nn.Linear(self.dim, self.dim, bias=False)

        self.h_mlp = MLP([self.dim, self.dim])

        self.y_mlp = MLP([self.dim, self.dim, self.dim, self.dim])
        self.y_W = nn.Linear(self.dim, 1)

    def forward(self, h, rbf, sbf1, sbf2, idx_kj, idx_ji_1, idx_jj, idx_ji_2, edge_index, num_nodes=None):
        res_h = h

        # Integrate the Cross Layer Mapping inside the Local Message Passing
        h = self.h_mlp(h)

        # Message Passing 1
        j, i = edge_index
        m = torch.cat([h[i], h[j], rbf], dim=-1)

        m_kj = self.mlp_kj(m)
        m_kj = m_kj * self.lin_rbf1(rbf)
        m_kj = m_kj[idx_kj] * self.mlp_sbf1(sbf1)
        m_kj = scatter(m_kj, idx_ji_1, dim=0, dim_size=m.size(0), reduce='add')

        m_ji_1 = self.mlp_ji_1(m)

        m = m_ji_1 + m_kj

        # Message Passing 2       (index jj denotes j'i in the main paper)
        m_jj = self.mlp_jj(m)
        m_jj = m_jj * self.lin_rbf2(rbf)
        m_jj = m_jj[idx_jj] * self.mlp_sbf2(sbf2)
        m_jj = scatter(m_jj, idx_ji_2, dim=0, dim_size=m.size(0), reduce='add')

        m_ji_2 = self.mlp_ji_2(m)

        m = m_ji_2 + m_jj

        # Aggregation
        m = self.lin_rbf_out(rbf) * m
        h = scatter(m, i, dim=0, dim_size=h.size(0), reduce='add')

        # Update function f_u
        h = self.res1(h)
        h = self.h_mlp(h) + res_h
        h = self.res2(h)
        h = self.res3(h)

        # Output Module
        y = self.y_mlp(h)
        y = self.y_W(y)

        return h, y


class MXMConfig(PretrainedConfig):
    model_type = "mxm"

    def __init__(
        self,
        dim: int=128,
        n_layer: int=6,
        cutoff: float=5.0,
        num_spherical: int=7,
        num_radial: int=6,
        envelope_exponent: int=5,

        smiles: List[str] = None,
        processor_class: str = "SmilesProcessor",
        **kwargs,
    ):

        self.dim = dim                                    # the dimension of input feature
        self.n_layer = n_layer                            # the number of GCN layers
        self.cutoff = cutoff                              # the cutoff distance for neighbor searching
        self.num_spherical = num_spherical                # the number of spherical harmonics
        self.num_radial = num_radial                         # the number of radial basis
        self.envelope_exponent = envelope_exponent             # the envelope exponent

        self.smiles = smiles                      # process smiles
        self.processor_class = processor_class


        super().__init__(**kwargs)



class MXMModel(PreTrainedModel):
    config_class = MXMConfig

    def __init__(self, config):
        super().__init__(config)

        self.backbone = MXMNet(
            dim=config.dim,
            n_layer=config.n_layer,
            cutoff=config.cutoff,
            num_spherical=config.num_spherical,
            num_radial=config.num_radial,
            envelope_exponent=config.envelope_exponent,
        )
        self.process = SmilesDataset(
            smiles=config.smiles,
        )

        self.model = None
        self.dataset = None
        self.output = None
        self.data_loader = None
        self.pred_data = None

    def forward(self, tensor):
        return self.backbone.forward_features(tensor)

    def SmilesProcessor(self, smiles):
        return self.process.get_data(smiles)


    def predict_smiles(self, smiles, device: str='cpu', result_dir: str='./', **kwargs):


        batch_size = kwargs.pop('batch_size', 1)
        shuffle = kwargs.pop('shuffle', False)
        drop_last = kwargs.pop('drop_last', False)
        num_workers = kwargs.pop('num_workers', 0)

        self.model = AutoModel.from_pretrained("Huhujingjing/custom-mxm", trust_remote_code=True).to(device)
        self.model.eval()

        self.dataset = self.process.get_data(smiles)
        self.output = ""
        self.output += ("predicted samples num: {}\n".format(len(self.dataset)))
        self.output +=("predicted samples:{}\n".format(self.dataset[0]))
        self.data_loader = DataLoader(self.dataset,
                                      batch_size=batch_size,
                                      shuffle=shuffle,
                                      drop_last=drop_last,
                                      num_workers=num_workers
                                      )
        self.pred_data = {
            'smiles': [],
            'pred': []
        }

        for batch in tqdm(self.data_loader):
            batch = batch.to(device)
            with torch.no_grad():
                self.pred_data['smiles'] += batch['smiles']
                self.pred_data['pred'] += self.model(batch).cpu().tolist()

        pred = torch.tensor(self.pred_data['pred']).reshape(-1)
        if device == 'cuda':
            pred = pred.cpu().tolist()
        self.pred_data['pred'] = pred
        pred_df = pd.DataFrame(self.pred_data)
        pred_df['pred'] = pred_df['pred'].apply(lambda x: round(x, 2))
        self.output +=('-' * 40 + '\n'+'predicted result: \n'+'{}\n'.format(pred_df))
        self.output +=('-' * 40)

        # pred_df.to_csv(os.path.join(result_dir, 'gcn.csv'), index=False)
        # self.output +=('\nsave predicted result to {}\n'.format(os.path.join(result_dir, 'gcn.csv')))

        return self.output, pred_df


if __name__ == "__main__":
    # pass
    mxm_config = MXMConfig(
        dim=128,
        n_layer=6,
        cutoff=5.0,
        num_spherical=7,
        num_radial=6,
        envelope_exponent=5,
        smiles=["C", "CC", "CCC"],
        processor_class="SmilesProcessor"
    )
    # mxm_config.save_pretrained("custom-mxm")

    mxmd = MXMModel(mxm_config)
    mxmd.model.load_state_dict(torch.load(r'G:\Trans_MXM\mxm_model\mxm.pt'))
    mxmd.save_pretrained("custom-mxm")