Stephan Holzgruber's repositories
MolReactGen
Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implementation of OpenAI's GPT-2 transformer decoder model
pysmilesutils
Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
character-tokenizer
A character tokenizer for Hugging Face Transformers
Language:PythonMIT000
compression-by-prediction
A short educative notebook actually using a language model + Huffman coding
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fcd_torch
Fréchet ChemNet Distance on PyTorch
Language:PythonMIT000
generative-models-for-molecules
Overview of published generative models that produce molecules
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minGPT
A minimal PyTorch re-implementation of the OpenAI GPT (Generative Pretrained Transformer) training
Language:PythonMIT000