# benb111/awesome-small-molecule-ml architecture

> Architecture diagram of the GitHub repository benb111/awesome-small-molecule-ml, generated by GitDiagram from its file tree, README and a sample of source files (last updated 2026-09-28). It is an AI-made overview: check details against the source.

- Interactive diagram: https://gitdiagram.com/benb111/awesome-small-molecule-ml
- Repository: https://github.com/benb111/awesome-small-molecule-ml

## Overview

This repository is a curated resource list, not an executable machine-learning product. The principal workflow is for a reader to consult README.md and browse its research, data, software, and community-resource sections. The README documents these capabilities, but no source excerpts show runtime behavior or links between the listed resources; the graph therefore models only the documented catalog structure.

Main entry points: [`README.md`](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md) (Resource catalog)

## Diagram (Mermaid)

```mermaid
flowchart TD

subgraph group_papers["Research papers"]
  node_surveys["Surveys and books<br/>[README.md]"]
  node_representation["Molecular representation<br/>[README.md]"]
  node_generation["Molecule generation<br/>[README.md]"]
  node_hit_finding["Hit finding<br/>[README.md]"]
  node_adme_toxicity["ADME and toxicity<br/>[README.md]"]
  node_synthesis["Synthesis planning<br/>[README.md]"]
  node_dels["DNA-encoded libraries<br/>[README.md]"]
  node_visualization["Visualization<br/>[README.md]"]
  node_msms["MS/MS prediction<br/>[README.md]"]
end

subgraph group_resources["Tools and data"]
  node_datasets["Data sets<br/>[README.md]"]
  node_frameworks["Frameworks and tools<br/>[README.md]"]
end

subgraph group_community["Community resources"]
  node_blogs["Blogs<br/>[README.md]"]
  node_twitter["Twitter<br/>[README.md]"]
  node_related_lists["Related lists<br/>[README.md]"]
end

node_reader(("Reader"))
node_catalog["Resource catalog<br/>[README.md]"]

node_reader -->|"consults"| node_catalog
node_catalog -->|"lists"| node_surveys
node_catalog -->|"lists"| node_representation
node_catalog -->|"lists"| node_generation
node_catalog -->|"lists"| node_hit_finding
node_catalog -->|"lists"| node_adme_toxicity
node_catalog -->|"lists"| node_synthesis
node_catalog -->|"lists"| node_dels
node_catalog -->|"lists"| node_visualization
node_catalog -->|"lists"| node_msms
node_catalog -->|"lists"| node_datasets
node_catalog -->|"lists"| node_frameworks
node_catalog -->|"lists"| node_blogs
node_catalog -->|"lists"| node_twitter
node_catalog -->|"lists"| node_related_lists

click node_catalog "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_surveys "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_representation "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_generation "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_hit_finding "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_adme_toxicity "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_synthesis "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_dels "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_visualization "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_msms "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_datasets "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_frameworks "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_blogs "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_twitter "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"
click node_related_lists "https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md"

classDef toneNeutral fill:#f8fafc,stroke:#334155,stroke-width:1.5px,color:#0f172a
classDef toneBlue fill:#dbeafe,stroke:#2563eb,stroke-width:1.5px,color:#172554
classDef toneAmber fill:#fef3c7,stroke:#d97706,stroke-width:1.5px,color:#78350f
classDef toneMint fill:#dcfce7,stroke:#16a34a,stroke-width:1.5px,color:#14532d
classDef toneRose fill:#ffe4e6,stroke:#e11d48,stroke-width:1.5px,color:#881337
classDef toneIndigo fill:#e0e7ff,stroke:#4f46e5,stroke-width:1.5px,color:#312e81
classDef toneTeal fill:#ccfbf1,stroke:#0f766e,stroke-width:1.5px,color:#134e4a
class node_surveys,node_representation,node_generation,node_hit_finding,node_adme_toxicity,node_synthesis,node_dels,node_visualization,node_msms toneBlue
class node_datasets,node_frameworks toneAmber
class node_blogs,node_twitter,node_related_lists toneMint
class node_reader toneIndigo
class node_catalog toneTeal
```

## Components

### Research papers

- [Surveys and books](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Molecular representation](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Molecule generation](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Hit finding](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [ADME and toxicity](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Synthesis planning](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [DNA-encoded libraries](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Visualization](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [MS/MS prediction](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`

### Tools and data

- [Data sets](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Frameworks and tools](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`

### Community resources

- [Blogs](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Twitter](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`
- [Related lists](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`

### Other components

- **Reader**
- [Resource catalog](https://github.com/benb111/awesome-small-molecule-ml/blob/main/README.md): `README.md`

## Connections

- Reader → Resource catalog: consults
- Resource catalog → Surveys and books: lists
- Resource catalog → Molecular representation: lists
- Resource catalog → Molecule generation: lists
- Resource catalog → Hit finding: lists
- Resource catalog → ADME and toxicity: lists
- Resource catalog → Synthesis planning: lists
- Resource catalog → DNA-encoded libraries: lists
- Resource catalog → Visualization: lists
- Resource catalog → MS/MS prediction: lists
- Resource catalog → Data sets: lists
- Resource catalog → Frameworks and tools: lists
- Resource catalog → Blogs: lists
- Resource catalog → Twitter: lists
- Resource catalog → Related lists: lists