benchmark_evaluation

This script demonstrates how to use TDC benchmark groups for systematic model evaluation following the required 5-seed protocol.

Skills
Scientific
2

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.
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Install (Claude Code)

mkdir -p .claude/skills/benchmark-evaluation && curl -fsSL https://doutorai.pt/data/lib/skills__benchmark-evaluation.md -o .claude/skills/benchmark-evaluation/SKILL.md

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

Content

#!/usr/bin/env python3
"""
TDC Benchmark Group Evaluation Template

This script demonstrates how to use TDC benchmark groups for systematic
model evaluation following the required 5-seed protocol.

Usage:
    python benchmark_evaluation.py
"""

from tdc.benchmark_group import admet_group
from tdc import Evaluator
import numpy as np
import pandas as pd


def load_benchmark_group():
    """
    Load the ADMET benchmark group
    """
    print("=" * 60)
    print("Loading ADMET Benchmark Group")
    print("=" * 60)

    # Initialize benchmark group
    group = admet_group(path='data/')

    # Get

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