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arer90
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ANO_solubility_prediction

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tensorflow
solubility-prediction
machine-learning
chemistry
drug-discovery
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  1. README.md +9 -7
README.md CHANGED
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  This repository presents a novel approach to predicting aqueous solubility of drug-like organic compounds using our Automated Network Optimizer (ANO) framework. By integrating advanced machine learning techniques with automated feature selection and hyperparameter optimization, we achieve state-of-the-art prediction accuracy for intrinsic solubility (logS).
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- <a href="./result_prior/res1.png" target="_blank">
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- <img src="./result_prior/res1.png" alt="Result 1" width="400" style="cursor: pointer;"/>
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  - Fast and efficient selections of chemical descriptors and hyperparameters in machine learning models
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  <div align="center">
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- <img src="result_prior/descriptors_list.png" alt="Chemical Descriptors List" width="400" style="cursor: pointer;" onclick="window.open(this.src)"/>
 
 
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  ## Model Availability
 
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  This repository presents a novel approach to predicting aqueous solubility of drug-like organic compounds using our Automated Network Optimizer (ANO) framework. By integrating advanced machine learning techniques with automated feature selection and hyperparameter optimization, we achieve state-of-the-art prediction accuracy for intrinsic solubility (logS).
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  <div align="center">
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+ <a href="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/res1.png" target="_blank">
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+ <img src="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/res1.png" alt="Result 1" width="400"/>
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  </a>
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  </div>
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+ <a href="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/res2.png" target="_blank">
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+ <img src="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/res2.png" alt="Result 2" width="400"/>
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  <div align="center">
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+ <a href="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/res3.png" target="_blank">
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+ <img src="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/res3.png" alt="Result 3" width="400"/>
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  </div>
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  - Fast and efficient selections of chemical descriptors and hyperparameters in machine learning models
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  <div align="center">
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+ <a href="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/descriptors_list.png" target="_blank">
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+ <img src="https://huggingface.co/arer90/ANO_solubility_prediction/resolve/main/result_prior/descriptors_list.png" alt="Chemical Descriptors List" width="400"/>
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+ </a>
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  ## Model Availability