Scopefull · n=25
ShotsNot applicable
TurnsNot applicable
System prompt publicNot applicable
Reasoning / effortNot applicable
BrowserNot applicable
InternetNot applicable
DatabasesNot applicable
Code executionNot applicable
Containerofficial Dockerfile
External toolsRDKit 2018.09.1 or newer and FCD 1.1
Token budgetNot applicable
Time / cost budgetNot reported
TemperatureNot reported
SeedNot reported
RepeatsNot reported
Graderdeterministic chemistry scoring functions · human review: no
StatisticsEach formal benchmark returns a normalized score; no registry-wide sum is created.
ContaminationStandardized ChEMBL training data exclude a designated holdout set and highly similar molecules.
Metrics, results, and full protocol
Metrics
| Metric | Kind / baseline | Unit | Aggregation | Threshold / tolerance |
|---|---|---|---|---|
| Validity | absolute | proportion | generated sample | Not reported |
| Uniqueness | absolute | proportion | generated sample | Not reported |
| Novelty | absolute | proportion | generated sample | Not reported |
| KL divergence score | absolute | normalized score | physicochemical descriptor distributions | Not reported |
| Fréchet ChemNet Distance score | absolute | normalized score | generated versus reference distribution | Not reported |
| Goal-directed benchmark score | absolute | normalized score | benchmark-specific top generated molecules | Not reported |
No numeric result rows are published yet; the verified protocol remains useful.
Evidence
- section: Sections 2-4 and Tables 1-2; official benchmark_suites.py v2 (Defines both modes, data standardization, baseline generators, and scoring. The pinned implementation establishes the current twenty-problem v2 list.) — supports /scope, /protocol, /metrics