metadata
license: mit
datasets:
- fedeotto/kronos-datasets
tags:
- chemistry
- molecules
- 3d-molecule-generation
- autoregressive
- diffusion
- latent-diffusion
KRONOS — checkpoints
Trained weights for KRONOS, a latent autoregressive diffusion model for 3D molecule generation, together with the Unified AutoEncoder (UAE) checkpoints its latent space is built on.
Contents
uae_qm9/{last.ckpt, latent_stats.pth} # autoencoder + latent statistics (QM9)
uae_geom/{last.ckpt, latent_stats.pth} # autoencoder + latent statistics (GEOM-Drugs)
kronos-{qm9,geom}-layers{8,10,12,16}-heads{8,10,12,16}-d{512,640,768,1024}/manual_last.ckpt
The layers16-heads16-d1024 checkpoints (283 M parameters) are the main models reported in the
paper; the three smaller ones are the scaling ablation.
Usage
Download into the checkpoints/ directory of the code repository — the checkpoints store
vae_path = checkpoints/uae_{qm9,geom}/last.ckpt internally, so the layout must be preserved.
python -m kronos.scripts.test \
--model_path checkpoints/kronos-qm9-layers16-heads16-d1024 \
--ckpt_name manual_last.ckpt --num_samples 10000 --sampler ddim
Citation
@article{ottomano2026autoregressive,
title={Autoregressive latent diffusion for 3D molecule generation},
author={Ottomano, Federico and Ren, Gaopeng and Li, Yingzhen and Jelfs, Kim E and Ganose, Alex M},
journal={arXiv preprint arXiv:2607.09277},
year={2026}
}