Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
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Mar 16, 2023 - Python
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molecular-optimization
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[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
molecule pytorch generation language-model selfies multitask pre-training pre-trained-model huggingface pre-trained-language-models molecular-generation molecular-optimization molgen targeted-molecular-generation iclr2024
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Dec 17, 2024 - Python
Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.
genetic-algorithm generative-model illumination soft-robotics quality-diversity map-elites molecular-optimization
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Apr 9, 2024 - Python
「機械学習による分子最適化」のサポートページ
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Jan 31, 2024 - Python
A Python library for efficient manipulation, conformer optimization, and molecular structure data.
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Dec 18, 2024 - Python
This sample app shows off some basic chemical operations that are possible in VIKTOR
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May 29, 2024 - Python
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