maltefranke/morph
https://huggingface.co/maltefranke/morphCheckpoints for unconditional 3D molecular generation on QM9, GEOM-Drugs and ChEMBL3D, plus GEOM-Drugs scaffold decoration and CrossDocked scaffold decoration in protein pockets. The releases include the configurations, vocabularies and training distributions needed for their inference workflows.
Sourced from
- HuggingFace — maltefranke/morph
Related resources
the-matter-lab/clari
by the-matter-labThis repository contains data and checkpoints for the paper: Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching (arXiv).
akhljndl/smollm
by akhljndlA 53K-parameter weight-shared transformer that learns SMILES grammar by applying one small block 8 times. It reaches 95.3% validity on ZINC-250K — outperforming an unshared GPT 10× larger (87.6%).
State-of-the-Art Geometric GNN for Predicting Molecular Properties
valencelabs/mars-fm
by valencelabsThis repository contains the PyTorch model weights for MarS-FM (Markov Space Flow Matching) trained on the MD-CATH dataset. This model was introduced in the ICLR 2026 paper: MarS-FM: Generative Modeling of Molecular Dynamics via Markov State Models.
Deep learning for chemistry and materials science remains a novel field with lots of potiential. However, the popularity of transfer learning based methods in areas such as NLP and computer vision have not yet been effectively developed in computational chemistry + machine learning.
Hari5115/molecular-odor-predictor
by Hari5115A PyTorch MLP that predicts odor descriptors from a molecule's SMILES string using Morgan (ECFP4) fingerprints. Given any molecule, the model outputs a smell profile across 50 odor categories.