Individual skill
multi-objective-optimization
Pareto-aware molecular design balancing multiple ADMET properties simultaneously. Based on MultiMol (Yu 2025) and MOLLM (Ran 2025).
backend/cli/skills/coding/multi-objective-optimization/SKILL.md
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- agent Repository topic
- ai Repository topic
- bun Repository topic
- cli Repository topic
- llm Repository topic
- ml Repository topic
- open-source Repository topic
- research Repository topic
- science Repository topic
- ai-agent Repository topic
- drug-discovery Declared skill tag
- multi-objective Declared skill tag
- pareto Declared skill tag
- optimization Declared skill tag
- molecular-design Declared skill tag
- design Derived category
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# Multi-Objective Molecular Optimization
## Overview
Real drug design is never single-objective. A useful molecule must simultaneously satisfy potency, selectivity, solubility, metabolic stability, and safety constraints. This skill implements Pareto-aware optimization that balances multiple properties without collapsing to a single weighted score.
Based on:
- **MultiMol** (Yu et al., 2025): 82.3% multi-objective success rate with generate-then-rank
- **MOLLM** (Ran et al., 2025): LLMs as genetic operators for multi-objective molecular design
- **DrugR** (Liu et al., 2026): Multi-granular reward balancing across property groups
## When to Use This Skill
- **"Improve potency while keeping hERG safe"** — classic multi-objective lead optimization