graph_neural_network

This script demonstrates training Graph Convolutional Networks (GCNs) and other graph-based models for molecular property prediction.

Skills
Scientific
4

What it does and how to use it

A skill that teaches Claude Code to do scientific tasks well. It is packaged knowledge the model uses whenever it is relevant.

Install the skill (command above).
In Claude Code, describe what you need - the skill turns on by itself when the context fits.
No commands to memorize: you talk in plain language and the skill does the rest.

Install (Claude Code)

mkdir -p .claude/skills/graph-neural-network && curl -fsSL https://doutorai.pt/data/lib/skills__graph-neural-network.md -o .claude/skills/graph-neural-network/SKILL.md

Paste this command into the terminal, in your project folder, and the component installs automatically.

Content

#!/usr/bin/env python3
"""
Graph Neural Network Training Script

This script demonstrates training Graph Convolutional Networks (GCNs) and other
graph-based models for molecular property prediction.

Usage:
    python graph_neural_network.py --dataset tox21 --model gcn
    python graph_neural_network.py --dataset bbbp --model attentivefp
    python graph_neural_network.py --data custom.csv --task-type regression
"""

import argparse
import deepchem as dc
import sys


AVAILABLE_MODELS = {
    'gcn': 'Graph Convolutional Network',
    'gat': 'Graph Attention Network',
    'attentivefp': 'Attenti

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