Organic AI
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LocalRetro is an accurate machine learning-based AI for predicting the possible reactans for synthesizing a given moleucle (retrosynthesis) using graph neural networks (GNN) and local reaction tempalte. |
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LocalTransform is an accurate machine learning-based AI for predicting possible outcomes of organic chemical reactions using graph neural networks (GNN) and generalized reaction tempalte. |
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Inorganic AI
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PU-CGCNN is a python code for predicting CLscore (crystal-likeness score) which is quantitative synthesizability metric of inorganic crystals. This is a partially supervised machine learning protocol (PU-learning) using CGCNN classifier (by T. Xie et al.). |
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The results of any AI model can be downloaded and used by each user under CC-BY license |