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lhyyxxv

lhyyxxv

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multiobj-rationale

Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)

Language:PythonLicense:MITStargazers:136Issues:0Issues:0

free-programming-books

:books: Freely available programming books

License:CC-BY-4.0Stargazers:329922Issues:0Issues:0

GMTransformer

Language:PythonLicense:Apache-2.0Stargazers:11Issues:0Issues:0

FASMIFRA

Molecular Generation by Fast Assembly of SMILES Fragments

Language:PythonLicense:GPL-3.0Stargazers:49Issues:0Issues:0

molecule-generation

Molecular SMILE generation with recurrent neural networks

Language:PythonStargazers:17Issues:0Issues:0

SMILES-RNN

Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation

Language:PythonLicense:MITStargazers:30Issues:0Issues:0

reagents

Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.

Language:Jupyter NotebookLicense:MITStargazers:24Issues:0Issues:0