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Add SVG hero banner and switch README images to absolute URLs
Unified portfolio masthead (violet palette): wordmark, tagline, tokenize/train/sample chips, SMILES-SELFIES-RDKit pill, pip hint, and three feature cards. Banner replaces the duplicate H1; badges centered. All README images now use absolute raw URLs so they keep rendering on the PyPI project page once the package is published.
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README.md

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# Molecule-Generator
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<p align="center">
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<img src="https://raw.githubusercontent.com/DaoyuanLi2816/Molecule-Generator/main/docs/banner.svg" alt="molgen — lightweight de novo molecular generation: SMILES and SELFIES tokenizers, Transformer β-TC-VAE / CharRNN / MolGPT generators, MOSES-style evaluation." width="880">
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</p>
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<div align="center">
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[![CI](https://github.com/DaoyuanLi2816/Molecule-Generator/actions/workflows/ci.yml/badge.svg)](https://github.com/DaoyuanLi2816/Molecule-Generator/actions/workflows/ci.yml)
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[![Python](https://img.shields.io/badge/python-3.10%2B-blue.svg)](https://www.python.org/)
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[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](LICENSE)
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[![Code style: ruff](https://img.shields.io/badge/code%20style-ruff-000000.svg)](https://github.com/astral-sh/ruff)
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</div>
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A lightweight, modern toolkit for **de novo molecular generation** with deep
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sequence models. It provides atom-level SMILES and SELFIES tokenizers, several
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generator architectures, a mixed-precision training loop, configurable
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sampling, and a MOSES-style evaluation suite — small enough to train on a single
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GPU in minutes, but reflecting current practice.
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![molgen — a molecular generation pipeline: input, tokenize, model, sample, evaluate](./assets/pipeline.png)
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![molgen — a molecular generation pipeline: input, tokenize, model, sample, evaluate](https://raw.githubusercontent.com/DaoyuanLi2816/Molecule-Generator/main/assets/pipeline.png)
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## Features
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**Generated molecules** — structures sampled directly from the trained model:
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![Molecules generated by the model](./assets/generated_molecules.png)
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![Molecules generated by the model](https://raw.githubusercontent.com/DaoyuanLi2816/Molecule-Generator/main/assets/generated_molecules.png)
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**Goal-directed generation** — from a *single* base model, fine-tuning toward
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the most (or least) drug-like molecules steers the generated QED distribution
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in **both** directions (a ~0.15 QED span) and moves the samples through QED-vs-SA
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property space. Generation can be steered toward a target, not just imitated:
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![Bidirectional QED steering and movement through QED–SA property space](./assets/controlled_generation.png)
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![Bidirectional QED steering and movement through QED–SA property space](https://raw.githubusercontent.com/DaoyuanLi2816/Molecule-Generator/main/assets/controlled_generation.png)
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## Models
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The original VAE workflow is still available for generating molecules near a
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seed or interpolating between two molecules in latent space:
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![VAE encoder, latent space, and decoder](./molecule.png)
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![VAE encoder, latent space, and decoder](https://raw.githubusercontent.com/DaoyuanLi2816/Molecule-Generator/main/molecule.png)
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```bash
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python -m molgen.synthetic # build a synthetic dataset (molecules.csv)

docs/banner.svg

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