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8 search results found

Localretro ⭐ 54

Retrosynthesis Prediction by Learning the Local Chemical Reactivity with Nonlocal Attention

Retroexplainer ⭐ 38

RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability

Graphretro ⭐ 29

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

Energy-based modeling of chemical reactions

Casp And Dataset Performance ⭐ 9

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

Multistepretrosynthesisttl ⭐ 8

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

Rxn Reaction Preprocessing ⭐ 8

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C

Related Searches

Python Retrosynthesis (9)

Dataset Retrosynthesis (3)

Jupyter Notebook Retrosynthesis (3)

Pytorch Retrosynthesis (3)

1-8 of 8 search results

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