GuacaMol
A reproducible benchmark for de novo molecular design with five distribution-learning tests and twenty goal-directed generation problems in the current v2 suite.
Scientific task · Design and generation
Small-molecule generation
Generate molecular structures satisfying requested constraints or objectives.
小分子生成
Definition and search aliases
- Permanent ID
small-molecule-generation- Aliases
- molecule generation, de novo design
- Deprecated aliases
- None
- Hierarchy
- Leaf task under Small-molecule discovery
Coverage
1 benchmark families cover this task
Evidence-backed count claims
Each row keeps its original unit and basis. Rows with different units or overlapping mappings are never added.
| Benchmark | Mapped task | Coverage | Count | Version | Evidence |
|---|---|---|---|---|---|
| GuacaMol root: guacamol | Small-molecule generation official-taxonomy · high | explicitly-in-scope | 25 problems Formal benchmark problems. | suite-v2 | guacamol-paper-definition-evidenceguacamol-repository-evidence |
Official evaluations connected to these benchmarks
Runs are included only for benchmark records mapped here (and formal child tracks when a mapped suite is the root). A task mapping does not imply that every run isolates this task.
| Work | Provider / class | Related runs |
|---|---|---|
| GuacaMol: Benchmarking Models for de Novo Molecular Design | BenevolentAI benchmark_creator | guacamol-creator-full |