GNN_MetaLayer.ipynb

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   "metadata": {},
   "outputs": [],
   "source": [
    "import pickle\n",
    "import torch\n",
    "from torch_geometric.data import Data,DataLoader\n",
    "from functions_refactor import *\n",
    "from pytorch_util import *\n",
    "from torch.optim import Adam\n",
    "from torch.optim.lr_scheduler import ReduceLROnPlateau"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
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   "outputs": [],
   "source": [
    "# model parameters\n",
    "head = feedforwardHead_Update\n",
    "data = '../Data/{}_data_ACSF_expand_PCA_otherInfo.pickle'\n",
    "batch_size = 32\n",
    "dim = 256\n",
    "epochs = 50\n",
    "clip = 0.4\n",
    "layer1 = 3\n",
    "layer2 = 3\n",
    "factor = 2\n",
    "lr = 1e-4\n",
    "weight = 0.05\n",
    "BatchNorm,useMax,interleave = True,True,False\n",
    "logLoss = False\n",
    "threshold = 0"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "train_dl,val_dl = get_data(data,batch_size)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
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     "text": [
      "epoch:0, train_loss: +1.756, val_loss: -0.316, \n",
      "train_vector: +1.15|+0.63|+0.23|-0.28|-0.35|+0.29|-0.24|-0.70, \n",
      "val_vector  : +0.39|+0.43|-0.21|-0.26|-0.91|-0.14|-0.73|-1.10\n",
      "\n",
      "epoch:1, train_loss: +0.840, val_loss: -0.630, \n",
      "train_vector: +0.65|+0.15|-0.31|-0.90|-1.04|-0.23|-0.88|-1.18, \n",
      "val_vector  : +0.50|-0.03|-0.54|-0.98|-1.21|-0.38|-1.04|-1.36\n",
      "\n"
     ]
    },
    {
     "ename": "KeyboardInterrupt",
     "evalue": "",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m                         Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-8-cd9364f1a15a>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n\u001b[1;32m      7\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m      8\u001b[0m model,train_loss_perType,val_loss_perType,bestWeight = train_type_earlyStop(opt,model,epochs,train_dl,val_dl,paras,clip,\\\n\u001b[0;32m----> 9\u001b[0;31m                                                                 scheduler=scheduler,logLoss=logLoss,weight=weight,threshold=threshold)\n\u001b[0m",
      "\u001b[0;32m~/Desktop/kaggle/QM/Code/functions_refactor.py\u001b[0m in \u001b[0;36mtrain_type_earlyStop\u001b[0;34m(opt, model, epochs, train_dl, val_dl, paras, clip, typeTrain, train_loss_list, val_loss_list, scheduler, logLoss, weight, threshold)\u001b[0m\n\u001b[1;32m   1436\u001b[0m             \u001b[0mdata\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mdata\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mto\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'cuda:0'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1437\u001b[0m             \u001b[0mloss\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mloss_perType\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmodel\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdata\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;32mTrue\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mtypeTrain\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mlogLoss\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mweight\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m-> 1438\u001b[0;31m             \u001b[0mloss\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mbackward\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1439\u001b[0m             \u001b[0mclip_grad_value_\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mparas\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0mclip\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1440\u001b[0m             \u001b[0mopt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mstep\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/envs/pytorch/lib/python3.7/site-packages/torch/tensor.py\u001b[0m in \u001b[0;36mbackward\u001b[0;34m(self, gradient, retain_graph, create_graph)\u001b[0m\n\u001b[1;32m    105\u001b[0m                 \u001b[0mproducts\u001b[0m\u001b[0;34m.\u001b[0m \u001b[0mDefaults\u001b[0m \u001b[0mto\u001b[0m\u001b[0;31m \u001b[0m\u001b[0;31m`\u001b[0m\u001b[0;31m`\u001b[0m\u001b[0;32mFalse\u001b[0m\u001b[0;31m`\u001b[0m\u001b[0;31m`\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    106\u001b[0m         \"\"\"\n\u001b[0;32m--> 107\u001b[0;31m         \u001b[0mtorch\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mautograd\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mbackward\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mgradient\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mretain_graph\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcreate_graph\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    108\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    109\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0mregister_hook\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mhook\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/anaconda3/envs/pytorch/lib/python3.7/site-packages/torch/autograd/__init__.py\u001b[0m in \u001b[0;36mbackward\u001b[0;34m(tensors, grad_tensors, retain_graph, create_graph, grad_variables)\u001b[0m\n\u001b[1;32m     91\u001b[0m     Variable._execution_engine.run_backward(\n\u001b[1;32m     92\u001b[0m         \u001b[0mtensors\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mgrad_tensors\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mretain_graph\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcreate_graph\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 93\u001b[0;31m         allow_unreachable=True)  # allow_unreachable flag\n\u001b[0m\u001b[1;32m     94\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     95\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mKeyboardInterrupt\u001b[0m: "
     ]
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   "source": [
    "model = GNN_MataLayer(head,head_mol2,head_atom,head_edge,\\\n",
    "                      dim,layer1,layer2,factor,**data_dict[data],\\\n",
    "                      BatchNorm=BatchNorm,useMax=useMax,interleave=interleave).to('cuda:0')\n",
    "paras = trainable_parameter(model)\n",
    "opt = Adam(paras,lr=lr)\n",
    "scheduler = ReduceLROnPlateau(opt, 'min',factor=0.5,patience=5)\n",
    "\n",
    "model,train_loss_perType,val_loss_perType,bestWeight = train_type_earlyStop(opt,model,epochs,train_dl,val_dl,paras,clip,\\\n",
    "                                                                scheduler=scheduler,logLoss=logLoss,weight=weight,threshold=threshold)"
   ]
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