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Molecular Generation Python Packages

Python packages with the GitHub topic molecular-generation. Sorted by monthly downloads, with stars and forks.
avitai
avitai-artifex

Generative modeling for JAX/Flax NNX: VAEs, GANs, DDPM/DDIM/score/DiT/latent diffusion, normalizing flows, energy-based, autoregressive and geometric (SE(3), protein, point cloud, mesh) models; image, text, audio, molecular, protein, tabular and time-series modalities; a shared Trainer with callbacks and extensions; evaluation through calibrax.

10K 1 0
DaoyuanLi2816
molgen

Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and MOSES-style metrics.

119 16 4
SteshinSS
lohi-splitter

Lo-Hi Splitter for Modern Splits of Molecular Datasets

98 56 3
    • Original data from PyPI, GitHub, and OSV; downloads served through ClickHouse
    • Sources & methodology