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@@ -90,14 +96,14 @@ Both figures come from **real model output** and are reproducible with
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**Generated molecules** — structures sampled directly from the trained model:
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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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## Models
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@@ -114,7 +120,7 @@ Both `CharRNN` and `MolGPT` train and sample through the same trainer/sampler.
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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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```bash
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python -m molgen.synthetic # build a synthetic dataset (molecules.csv)
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