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DanyeongLee · Aug 30, 2022 · e01e05f · e01e05f
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diff --git a/Untitled.ipynb b/Untitled.ipynb
@@ -0,0 +1,87 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import pandas as pd"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "df = pd.read_csv(\"submission.csv\")\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAXoAAAD4CAYAAADiry33AAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjUuMiwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy8qNh9FAAAACXBIWXMAAAsTAAALEwEAmpwYAAAQYklEQVR4nO3dbYylZX3H8e+vIElVUqg7Ik/jUkNpVyOUThct1UCtdnchUhvSsjVqLc2olUaTvnBrE9ukb2ga28Zi3W6VoIkF2ypKy4IQ+4BEUGfJAouIrnSVdQm7SAsqJmbx3xdz1pzOnsOcOffMnN1rv5/kZO6H69zXfy7O/rjnPue+TqoKSVK7fmLSBUiSVpZBL0mNM+glqXEGvSQ1zqCXpMYdP+kCBlmzZk2tXbt20mVI0lFjx44dj1fV1KB9R2TQr127lrm5uUmXIUlHjSTfHLbPSzeS1DiDXpIaZ9BLUuMMeklqnEEvSY0z6CWpcQa9JDXOoJekxhn0ktS4I/LOWC2/tVtu/vHynqsvmWAlklabZ/SS1DiDXpIaZ9BLUuMMeklqnEEvSY0z6CWpcQa9JDXOoJekxhn0ktQ4g16SGmfQS1LjDHpJatyik5oluRa4FNhfVS/rbfsEcE6vyUnA/1bVeQOeuwf4LvAMcLCqZpalaknSyEaZvfI64BrgY4c2VNVvH1pO8n7gyWd5/sVV9fi4BUqSulk06KvqjiRrB+1LEuC3gF9d5rokScuk6zX6VwGPVdXXh+wv4LYkO5LMPtuBkswmmUsyd+DAgY5lSZIO6Rr0m4Hrn2X/hVV1PrAReGeSVw9rWFXbqmqmqmampqY6liVJOmTsoE9yPPCbwCeGtamqfb2f+4EbgfXj9idJGk+XM/pfA75aVXsH7UzyvCQnHloGXgfs6tCfJGkMiwZ9kuuBu4BzkuxNcmVv1xUsuGyT5LQk23urpwB3JrkX+BJwc1XdunylS5JGMcqnbjYP2f67A7btAzb1lh8Gzu1YnySpo1E+R68jxNotN/94ec/Vl0ywEklHE6dAkKTGGfSS1DiDXpIaZ9BLUuMMeklqnEEvSY0z6CWpcQa9JDXOoJekxnln7BGu/27YlXiud9tK7fOMXpIaZ9BLUuMMeklqnEEvSY0z6CWpcQa9JDXOoJekxo3ynbHXJtmfZFfftj9L8u0kO3uPTUOeuyHJQ0l2J9mynIVLkkYzyhn9dcCGAdv/uqrO6z22L9yZ5Djgg8BGYB2wOcm6LsVKkpZu0aCvqjuAJ8Y49npgd1U9XFU/BG4ALhvjOJKkDrpco78qyX29SzsnD9h/OvBI3/re3raBkswmmUsyd+DAgQ5lSZL6jRv0HwJeApwHPAq8f0CbDNhWww5YVduqaqaqZqampsYsS5K00FhBX1WPVdUzVfUj4B+Yv0yz0F7gzL71M4B94/QnSRrfWEGf5NS+1TcAuwY0+zJwdpKzkpwAXAHcNE5/kqTxLTpNcZLrgYuANUn2An8KXJTkPOYvxewB3tZrexrw4araVFUHk1wFfBY4Dri2qh5YiV9CkjTcokFfVZsHbP7IkLb7gE1969uBwz56KUlaPd4ZK0mNM+glqXEGvSQ1zqCXpMYZ9JLUuEU/daP2rN1y89ht9lx9ycA2/dslHVk8o5ekxhn0ktQ4g16SGmfQS1LjDHpJapxBL0mNM+glqXEGvSQ1zqCXpMYZ9JLUuFQN/b7uiZmZmam5ublJl7Hshk0ZMMqUBKNaqeOOW4Ok1ZFkR1XNDNrnGb0kNW7RoE9ybZL9SXb1bfvLJF9Ncl+SG5OcNOS5e5Lcn2RnkvZO0SXpKDDKGf11wIYF224HXlZVLwe+Bvzxszz/4qo6b9ifFJKklbVo0FfVHcATC7bdVlUHe6t3A2esQG2SpGWwHNfofw+4Zci+Am5LsiPJ7DL0JUlaok5fPJLkT4CDwMeHNLmwqvYleSFwe5Kv9v5CGHSsWWAWYHp6uktZkqQ+Y5/RJ3kLcCnwxhryGc2q2tf7uR+4EVg/7HhVta2qZqpqZmpqatyyJEkLjBX0STYA7wFeX1VPD2nzvCQnHloGXgfsGtRWkrRyRvl45fXAXcA5SfYmuRK4BjiR+csxO5Ns7bU9Lcn23lNPAe5Mci/wJeDmqrp1RX4LSdJQi16jr6rNAzZ/ZEjbfcCm3vLDwLmdqpMkddbpzViNb1LTE0g69jgFgiQ1zqCXpMYZ9JLUOINekhpn0EtS4wx6SWqcQS9JjTPoJalxBr0kNc6gl6TGOQVCB6NMY7Dn6ktWoRJJGs4zeklqnEEvSY0z6CWpcQa9JDXOoJekxhn0ktQ4g16SGjfKl4Nfm2R/kl192346ye1Jvt77efKQ525I8lCS3Um2LGfhkqTRjHJGfx2wYcG2LcDnqups4HO99f8nyXHAB4GNwDpgc5J1naqVJC3ZokFfVXcATyzYfBnw0d7yR4HfGPDU9cDuqnq4qn4I3NB7niRpFY07BcIpVfUoQFU9muSFA9qcDjzSt74XuGDYAZPMArMA09PTY5alUaZlmFQNTgchTcZKvhmbAdtqWOOq2lZVM1U1MzU1tYJlSdKxZdygfyzJqQC9n/sHtNkLnNm3fgawb8z+JEljGjfobwLe0lt+C/CZAW2+DJyd5KwkJwBX9J4nSVpFo3y88nrgLuCcJHuTXAlcDbw2ydeB1/bWSXJaku0AVXUQuAr4LPAg8E9V9cDK/BqSpGEWfTO2qjYP2fWaAW33AZv61rcD28euTpLUmXfGSlLjDHpJapxBL0mNM+glqXEGvSQ1zqCXpMYZ9JLUOINekhpn0EtS4wx6SWqcQS9JjTPoJalxBr0kNc6gl6TGGfSS1DiDXpIat+gXj6ibtVtunnQJko5xntFLUuPGDvok5yTZ2fd4Ksm7F7S5KMmTfW3e17liSdKSjH3ppqoeAs4DSHIc8G3gxgFNP19Vl47bjySpm+W6dPMa4BtV9c1lOp4kaZksV9BfAVw/ZN8rk9yb5JYkLx12gCSzSeaSzB04cGCZypIkdQ76JCcArwf+ecDue4AXV9W5wN8Cnx52nKraVlUzVTUzNTXVtSxJUs9ynNFvBO6pqscW7qiqp6rqe73l7cBzkqxZhj4lSSNajqDfzJDLNklelCS95fW9/r6zDH1KkkbU6YapJM8FXgu8rW/b2wGqaitwOfCOJAeBHwBXVFV16VOStDSdgr6qngZesGDb1r7la4BruvQhSerGO2MlqXEGvSQ1zqCXpMYZ9JLUOINekhpn0EtS4wx6SWqcQS9JjTPoJalxBr0kNc4vBx9B/xd877n6kglW0r5hX6be8rj7+tJK84xekhpn0EtS4wx6SWqcQS9JjTPoJalxBr0kNc6gl6TGdQr6JHuS3J9kZ5K5AfuT5ANJdie5L8n5XfqTJC3dctwwdXFVPT5k30bg7N7jAuBDvZ+SpFWy0pduLgM+VvPuBk5KcuoK9ylJ6tP1jL6A25IU8PdVtW3B/tOBR/rW9/a2PbrwQElmgVmA6enpjmXpSLQa0xs4nYB0uK5n9BdW1fnMX6J5Z5JXL9ifAc+pQQeqqm1VNVNVM1NTUx3LkiQd0inoq2pf7+d+4EZg/YIme4Ez+9bPAPZ16VOStDRjB32S5yU58dAy8Dpg14JmNwFv7n365hXAk1V12GUbSdLK6XKN/hTgxiSHjvOPVXVrkrcDVNVWYDuwCdgNPA28tVu5kqSlGjvoq+ph4NwB27f2LRfwznH7kCR1552xktQ4g16SGmfQS1LjDHpJapxBL0mNW45JzZoxyu3zw27j1/hGGdOFbZzeQBqdZ/SS1DiDXpIaZ9BLUuMMeklqnEEvSY0z6CWpcQa9JDXOoJekxhn0ktQ4g16SGucUCEM41cHRb6lTWvS3GeW5XfpdzeNMug9Nnmf0ktS4Ll8OfmaS/0jyYJIHkrxrQJuLkjyZZGfv8b5u5UqSlqrLpZuDwB9V1T1JTgR2JLm9qr6yoN3nq+rSDv1IkjoY+4y+qh6tqnt6y98FHgROX67CJEnLY1mu0SdZC/wC8MUBu1+Z5N4ktyR56XL0J0kaXedP3SR5PvBJ4N1V9dSC3fcAL66q7yXZBHwaOHvIcWaBWYDp6emuZUmSejqd0Sd5DvMh//Gq+tTC/VX1VFV9r7e8HXhOkjWDjlVV26pqpqpmpqamupQlSerT5VM3AT4CPFhVfzWkzYt67Uiyvtffd8btU5K0dF0u3VwIvAm4P8nO3rb3AtMAVbUVuBx4R5KDwA+AK6qqOvQpSVqisYO+qu4Eskiba4Brxu1DktRdc1MgLPW2dx2dlvrfcJT2XV4XK1FPV5N6nS/X9BGjcNqG0TgFgiQ1zqCXpMYZ9JLUOINekhpn0EtS4wx6SWqcQS9JjTPoJalxBr0kNc6gl6TGNTcFwjBOe6BxLddrZyWmYVjO13WX6UNGmYrgaPo32OX3HHacUcZ0paZ08Ixekhpn0EtS4wx6SWqcQS9JjTPoJalxBr0kNc6gl6TGdQr6JBuSPJRkd5ItA/YnyQd6++9Lcn6X/iRJSzd20Cc5DvggsBFYB2xOsm5Bs43A2b3HLPChcfuTJI2nyxn9emB3VT1cVT8EbgAuW9DmMuBjNe9u4KQkp3boU5K0RKmq8Z6YXA5sqKrf762/Cbigqq7qa/NvwNVVdWdv/XPAe6pqbsDxZpk/6wc4B3horMLasQZ4fNJFHGEck8M5Joc7VsfkxVU1NWhHl7luMmDbwv9rjNJmfmPVNmBbh3qakmSuqmYmXceRxDE5nGNyOMfkcF0u3ewFzuxbPwPYN0YbSdIK6hL0XwbOTnJWkhOAK4CbFrS5CXhz79M3rwCerKpHO/QpSVqisS/dVNXBJFcBnwWOA66tqgeSvL23fyuwHdgE7AaeBt7aveRjhpexDueYHM4xOZxjssDYb8ZKko4O3hkrSY0z6CWpcQb9hI0wjcQbe9NH3JfkC0nOnUSdq2mxMelr90tJnund09G0UcYkyUVJdiZ5IMl/rXaNq22Efzs/leRfk9zbG5Nj9z3CqvIxoQfzb2J/A/gZ4ATgXmDdgja/DJzcW94IfHHSdU96TPra/Tvzb/hfPum6Jz0mwEnAV4Dp3voLJ133ETAm7wX+orc8BTwBnDDp2ifx8Ix+shadRqKqvlBV/9NbvZv5exFaNsrUGgB/CHwS2L+axU3IKGPyO8CnqupbAFXV+riMMiYFnJgkwPOZD/qDq1vmkcGgn6zTgUf61vf2tg1zJXDLilY0eYuOSZLTgTcAW1exrkka5XXys8DJSf4zyY4kb1616iZjlDG5Bvh55m/SvB94V1X9aHXKO7J0mQJB3Y08RUSSi5kP+l9Z0Yomb5Qx+Rvm50x6Zv5krXmjjMnxwC8CrwF+Ergryd1V9bWVLm5CRhmTXwd2Ar8KvAS4Pcnnq+qpFa7tiGPQT9ZIU0QkeTnwYWBjVX1nlWqblFHGZAa4oRfya4BNSQ5W1adXpcLVN+p0I49X1feB7ye5AzgXaDXoRxmTtzI/qWIBu5P8N/BzwJdWp8Qjh5duJmvRaSSSTAOfAt7U8NlZv0XHpKrOqqq1VbUW+BfgDxoOeRhtupHPAK9KcnyS5wIXAA+ucp2raZQx+Rbzf+GQ5BTmZ8V9eFWrPEJ4Rj9BNdo0Eu8DXgD8Xe8M9mA1PDPfiGNyTBllTKrqwSS3AvcBPwI+XFW7Jlf1yhrxdfLnwHVJ7mf+Us97qupYnL7YKRAkqXVeupGkxhn0ktQ4g16SGmfQS1LjDHpJapxBL0mNM+glqXH/BzARxz487+nPAAAAAElFTkSuQmCC\n",
+      "text/plain": [
+       "<Figure size 432x288 with 1 Axes>"
+      ]
+     },
+     "metadata": {
+      "needs_background": "light"
+     },
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "import matplotlib.pyplot as plt\n",
+    "\n",
+    "\n",
+    "plt.hist(df[\"Reorg_g\"], bins=100)\n",
+    "plt.show()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "0.93596935"
+      ]
+     },
+     "execution_count": 8,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "mol",
+   "language": "python",
+   "name": "mol"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.10.5"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}
diff --git a/configs/experiment/gem1-gc1-embed128-4layers-adam-noH.yaml b/configs/experiment/gem1-gc1-embed128-4layers-adam-noH.yaml
@@ -0,0 +1,56 @@
+# @package _global_
+
+# to execute this experiment run:
+# python train.py experiment=example
+
+defaults:
+  - override /datamodule: datamodule2d.yaml
+  - override /model: gem1.yaml
+  - override /callbacks: default.yaml
+  - override /trainer: default.yaml
+  - override /logger: wandb.yaml
+
+# all parameters below will be merged with parameters from default configurations set above
+# this allows you to overwrite only specified parameters
+
+tags: ["GEM1", "Gradient Clipping"]
+
+name: "gem1-gc1-embed128-4layers-adam-noH"
+
+seed: 42
+
+trainer:
+  max_epochs: 100
+  gradient_clip_val: 1.
+
+model:
+  lr: 1e-3
+  weight_decay: 1e-5
+  max_epochs: ${trainer.max_epochs}
+  optimizer: "adam"
+  encoder:
+    _target_: src.models.components.gem1.GEM1
+    embed_dim: 128
+    dropout: 0.1
+    last_act: True
+    n_layers: 4
+    pool: "mean"
+
+  classifier:
+    _target_: src.models.components.gem1.Classifier
+    input_dim: ${model.encoder.embed_dim}
+    hidden_dims: [256, 256]
+    batch_norm: True
+    dropout: 0.5
+
+datamodule:
+  batch_size: 64
+  fold: 0
+  removeHs: True
+
+logger:
+  wandb:
+    tags: ${tags}
+    group: ${name}
+    name: ${name}_fold${datamodule.fold}
+
diff --git a/configs/experiment/gem1-gc1-embed128-4layers-adam-onehot-epochs80-gem2data.yaml b/configs/experiment/gem1-gc1-embed128-4layers-adam-onehot-epochs80-gem2data.yaml
@@ -0,0 +1,58 @@
+# @package _global_
+
+# to execute this experiment run:
+# python train.py experiment=example
+
+defaults:
+  - override /datamodule: datamodule2d.yaml
+  - override /model: gem1.yaml
+  - override /callbacks: default.yaml
+  - override /trainer: default.yaml
+  - override /logger: wandb.yaml
+
+# all parameters below will be merged with parameters from default configurations set above
+# this allows you to overwrite only specified parameters
+
+tags: ["GEM1", "Gradient Clipping"]
+
+name: "gem1-gc1-embed128-4layers-adam-onehot-epochs80-gem2data"
+
+seed: 42
+
+trainer:
+  max_epochs: 80
+  gradient_clip_val: 1.
+
+model:
+  lr: 1e-3
+  weight_decay: 1e-5
+  max_epochs: ${trainer.max_epochs}
+  optimizer: "adam"
+  encoder:
+    _target_: src.models.components.gem1.GEM1_gem2data
+    embed_dim: 128
+    dropout: 0.1
+    last_act: True
+    n_layers: 4
+    pool: "mean"
+
+  classifier:
+    _target_: src.models.components.gem1.Classifier
+    input_dim: ${model.encoder.embed_dim}
+    hidden_dims: [256, 256]
+    batch_norm: True
+    dropout: 0.5
+
+datamodule:
+  _target_: src.datamodules.datamodule_gem2.BaseDataModule
+  batch_size: 64
+  fold: 0
+  onehot: True
+  num_workers: 8
+
+logger:
+  wandb:
+    tags: ${tags}
+    group: ${name}
+    name: ${name}_fold${datamodule.fold}
+
diff --git a/configs/experiment/gem1-gc1-embed128-4layers-adam-onehot-epochs80.yaml b/configs/experiment/gem1-gc1-embed128-4layers-adam-onehot-epochs80.yaml
@@ -0,0 +1,57 @@
+# @package _global_
+
+# to execute this experiment run:
+# python train.py experiment=example
+
+defaults:
+  - override /datamodule: datamodule2d.yaml
+  - override /model: gem1.yaml
+  - override /callbacks: default.yaml
+  - override /trainer: default.yaml
+  - override /logger: wandb.yaml
+
+# all parameters below will be merged with parameters from default configurations set above
+# this allows you to overwrite only specified parameters
+
+tags: ["GEM1", "Gradient Clipping"]
+
+name: "gem1-gc1-embed128-4layers-adam-onehot-epochs80"
+
+seed: 42
+
+trainer:
+  max_epochs: 80
+  gradient_clip_val: 1.
+
+model:
+  lr: 1e-3
+  weight_decay: 1e-5
+  max_epochs: ${trainer.max_epochs}
+  optimizer: "adam"
+  encoder:
+    _target_: src.models.components.gem1.GEM1_onehot
+    embed_dim: 128
+    dropout: 0.1
+    last_act: True
+    n_layers: 4
+    pool: "mean"
+
+  classifier:
+    _target_: src.models.components.gem1.Classifier
+    input_dim: ${model.encoder.embed_dim}
+    hidden_dims: [256, 256]
+    batch_norm: True
+    dropout: 0.5
+
+datamodule:
+  batch_size: 64
+  fold: 0
+  onehot: True
+  num_workers: 8
+
+logger:
+  wandb:
+    tags: ${tags}
+    group: ${name}
+    name: ${name}_fold${datamodule.fold}
+
diff --git a/configs/experiment/gem1-gc1-embed128-4layers-adam-onehot.yaml b/configs/experiment/gem1-gc1-embed128-4layers-adam-onehot.yaml
@@ -0,0 +1,56 @@
+# @package _global_
+
+# to execute this experiment run:
+# python train.py experiment=example
+
+defaults:
+  - override /datamodule: datamodule2d.yaml
+  - override /model: gem1.yaml
+  - override /callbacks: default.yaml
+  - override /trainer: default.yaml
+  - override /logger: wandb.yaml
+
+# all parameters below will be merged with parameters from default configurations set above
+# this allows you to overwrite only specified parameters
+
+tags: ["GEM1", "Gradient Clipping"]
+
+name: "gem1-gc1-embed128-4layers-adam-onehot"
+
+seed: 42
+
+trainer:
+  max_epochs: 100
+  gradient_clip_val: 1.
+
+model:
+  lr: 1e-3
+  weight_decay: 1e-5
+  max_epochs: ${trainer.max_epochs}
+  optimizer: "adam"
+  encoder:
+    _target_: src.models.components.gem1.GEM1_onehot
+    embed_dim: 128
+    dropout: 0.1
+    last_act: True
+    n_layers: 4
+    pool: "mean"
+
+  classifier:
+    _target_: src.models.components.gem1.Classifier
+    input_dim: ${model.encoder.embed_dim}
+    hidden_dims: [256, 256]
+    batch_norm: True
+    dropout: 0.5
+
+datamodule:
+  batch_size: 64
+  fold: 0
+  onehot: True
+
+logger:
+  wandb:
+    tags: ${tags}
+    group: ${name}
+    name: ${name}_fold${datamodule.fold}
+
diff --git a/configs/experiment/gem1-opt.yaml b/configs/experiment/gem1-opt.yaml
@@ -0,0 +1,55 @@
+# @package _global_
+
+# to execute this experiment run:
+# python train.py experiment=example
+
+defaults:
+  - override /datamodule: datamodule2d.yaml
+  - override /model: gem1.yaml
+  - override /callbacks: default.yaml
+  - override /trainer: default.yaml
+  - override /logger: wandb.yaml
+
+# all parameters below will be merged with parameters from default configurations set above
+# this allows you to overwrite only specified parameters
+
+tags: ["GEM1", "Gradient Clipping"]
+
+name: "gem1-opt"
+
+seed: 42
+
+trainer:
+  max_epochs: 120
+  gradient_clip_val: 1.
+
+model:
+  lr: 7e-3
+  weight_decay: 1e-3
+  max_epochs: ${trainer.max_epochs}
+  optimizer: "adamw"
+  encoder:
+    _target_: src.models.components.gem1.GEM1
+    embed_dim: 128
+    dropout: 0.25
+    last_act: True
+    n_layers: 5
+    pool: "mean"
+
+  classifier:
+    _target_: src.models.components.gem1.Classifier
+    input_dim: ${model.encoder.embed_dim}
+    hidden_dims: [1024, 256]
+    batch_norm: True
+    dropout: 0.4
+
+datamodule:
+  batch_size: 128
+  fold: 0
+
+logger:
+  wandb:
+    tags: ${tags}
+    group: ${name}
+    name: ${name}_fold${datamodule.fold}
+
diff --git a/notebooks/rbf.ipynb → notebooks/gem-1.ipynb b/notebooks/rbf.ipynb → notebooks/gem-1.ipynb