Molecular Generation Transformers Transformer Models

Tools for generating novel molecules and chemical compounds using transformer-based language models (SMILES, SELFIES, molecular representations). Includes fine-tuning, property prediction, and reinforcement learning for drug discovery. Does NOT include general protein folding, retrosynthesis planning, or non-transformer molecular modeling approaches.

There are 20 molecular generation transformers models tracked. The highest-rated is rxn4chemistry/rxn-onmt-models at 47/100 with 2 stars.

Get all 20 projects as JSON

curl "https://pt-edge.onrender.com/api/v1/datasets/quality?domain=transformers&subcategory=molecular-generation-transformers&limit=20"

Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.

#	Model	Score	Tier	Stars	Language
1	rxn4chemistry/rxn-onmt-models Training of OpenNMT-based RXN models	47	Emerging	2	Python
2	CTCycle/ADSMOD-Adsorption-Modeling Streamline adsorption modeling by automatically fitting theoretical...	41	Emerging	3	Python
3	sanjaradylov/smiles-gpt Generative Pre-Training from Molecules	39	Emerging	23	Jupyter Notebook
4	lamalab-org/MatText Text-based modeling of materials.	39	Emerging	35	Jupyter Notebook
5	VectorInstitute/atomgen Library for handling atomistic graph datasets focusing on transformer-based...	38	Emerging	8	Python
6	mikemayuare/apetokenizer Tokenizer for chemnical SMILES and SELFIES for use in transformers models.	38	Emerging	26	Python
7	HUBioDataLab/SELFormer SELFormer: Molecular Representation Learning via SELFIES Language Models	35	Emerging	107	Python
8	sanjaradylov/moleculegen-ml Generate novel molecules using neural language models	33	Emerging	5	Python
9	BrightBlueCheese/transformers_and_chemistry The Role of Model Architecture and Scale in Predicting Molecular Properties:...	32	Emerging	5	Jupyter Notebook
10	mahsasheikh/DrugGen DrugGen: Advancing Drug Discovery with Large Language Models and...	32	Emerging	21	Python
11	MoleculeTransformers/moleculenet-smiles-bert-mixup Training pre-trained BERT language model on molecular SMILES from the...	31	Emerging	3	Python
12	alxfgh/Large-Language-Models-in-Chemistry Working collection of papers, repos and models of transformer based language...	28	Experimental	72	—
13	yoniLc/GeometricTransformerMolecule Transformer for End to End Molecule Property Prediction	28	Experimental	11	Python
14	rivas-lab/Smiles2Dock Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular...	27	Experimental	10	Python
15	didar00/Final-Project SELFIES-Transformer: Learning the Representation of Chemical Space for...	25	Experimental	4	Python
16	MoleculeTransformers/moleculenet-bert-ssl Semi-supervised learning techniques (pseudo-label, mixmatch, and...	18	Experimental	2	Python
17	Kelu01/RL-Driven-Discovery-of-SGLT2-Inhibitors Reinforcement learning driven SMILES generation for SGLT2 inhibitors.	17	Experimental	—	Jupyter Notebook
18	gokceuludogan/WarmMolGen-Demo Demo application showcasing WarmMolGen Models' generation capabilities.	11	Experimental	—	Python
19	dacarlin/molecule-language-models Transformer models for generative modeling of bioactive chemical small molecules	10	Experimental	2	Jupyter Notebook
20	xiaohuang-6/RL-LLM-GenAI-EGFR-De-Novo-Small-Drug-Molecule ChemBERTa + RL pipeline for de novo EGFR inhibitor design with docking validation.	10	Experimental	1	Python