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{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Activation"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from chemprop.nn.utils import Activation"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### Activation functions\n",
"\n",
"The following activation functions are available in Chemprop."
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"relu\n",
"leakyrelu\n",
"prelu\n",
"tanh\n",
"selu\n",
"elu\n"
]
}
],
"source": [
"for activation in Activation:\n",
" print(activation)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### Custom"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Custom activation functions require editing the source code in `chemprop.nn.utils.py`."
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [],
"source": [
"from enum import auto\n",
"from torch import nn\n",
"\n",
"from chemprop.utils.utils import EnumMapping\n",
"\n",
"\n",
"class Activation(EnumMapping):\n",
" RELU = auto()\n",
" LEAKYRELU = auto()\n",
" PRELU = auto()\n",
" TANH = auto()\n",
" SELU = auto()\n",
" ELU = auto()\n",
" GELU = auto() # example edited source code\n",
"\n",
"\n",
"def get_activation_function(activation: str | Activation) -> nn.Module:\n",
" \"\"\"Gets an activation function module given the name of the activation.\n",
"\n",
" See :class:`~chemprop.v2.models.utils.Activation` for available activations.\n",
"\n",
" Parameters\n",
" ----------\n",
" activation : str | Activation\n",
" The name of the activation function.\n",
"\n",
" Returns\n",
" -------\n",
" nn.Module\n",
" The activation function module.\n",
" \"\"\"\n",
" match Activation.get(activation):\n",
" case Activation.RELU:\n",
" return nn.ReLU()\n",
" case Activation.LEAKYRELU:\n",
" return nn.LeakyReLU(0.1)\n",
" case Activation.PRELU:\n",
" return nn.PReLU()\n",
" case Activation.TANH:\n",
" return nn.Tanh()\n",
" case Activation.SELU:\n",
" return nn.SELU()\n",
" case Activation.ELU:\n",
" return nn.ELU()\n",
" case Activation.GELU: # example edited source code\n",
" return nn.GELU() # example edited source code\n",
" case _:\n",
" raise RuntimeError(\"unreachable code reached!\")"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "chemprop",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.8"
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}
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