Code to Discovery
Code to Discovery
  • Видео 36
  • Просмотров 35 910
Launch a Webapp for Graph Neural Network Model using Streamlit - Part 10
I this video, I have showcased how you can deploy a webapp on a streamlit app for a graph neural network model for free.
#cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #predictfromsmiles #graphneuralnetwork #rdkit #streamlit #webapp #webapplicationdevelopment #chemistry
Link to the webapp: lipopred.streamlit.app/
Link to the webapp github repo: github.com/codetodiscovery/lipopred.git
Link to this datascience project: github.com/codetodiscovery/Lipophilicity-GNN
Просмотров: 209

Видео

Predict Target from External SMILES Strings - Part 98:28Predict Target from External SMILES Strings - Part 9
Predict Target from External SMILES Strings - Part 9
Просмотров 1867 месяцев назад
In this video I have talked about how you can predict lipophilicity values from external smiles strings. #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #predictfromsmiles #graphneuralnetwork #rdkit Link to the code: github.com/codetodiscovery/Lipophilicity-GNN/blob/main/predict_from_SMILES.ipynb
Train Graph Neural Network for a Classification Task using Pytorch Geometric - Part 811:38Train Graph Neural Network for a Classification Task using Pytorch Geometric - Part 8
Train Graph Neural Network for a Classification Task using Pytorch Geometric - Part 8
Просмотров 1927 месяцев назад
In this video, we will see how we can use pytorch geometric to solve a classification problem using graph neural network. #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #crossvalidation #graphneuralnetwork #classification #rdkit Link to the code: github.com/codetodiscovery/Lipophilicity-GNN/blob/main/...
Post-hoc Analysis - Graph Neural Network - Part 710:16Post-hoc Analysis - Graph Neural Network - Part 7
Post-hoc Analysis - Graph Neural Network - Part 7
Просмотров 1527 месяцев назад
In this video, I have talked about train and test set predictions. #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #crossvalidation #graphneuralnetwork #rdkit Link to the code: github.com/codetodiscovery/Lipophilicity-GNN/blob/main/pytorchg_lipo_final.ipynb
Comparison of Results for Default and Tuned Parameters - Graph Neural Network - Part 611:19Comparison of Results for Default and Tuned Parameters - Graph Neural Network - Part 6
Comparison of Results for Default and Tuned Parameters - Graph Neural Network - Part 6
Просмотров 1997 месяцев назад
Metric comparison #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #rdkit Link to the code: github.com/codetodiscovery/Lipophilicity-GNN.git
Cross Validation on Graph Data - Pytorch Geometric - Part 510:21Cross Validation on Graph Data - Pytorch Geometric - Part 5
Cross Validation on Graph Data - Pytorch Geometric - Part 5
Просмотров 2657 месяцев назад
Cross validation #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #crossvalidation #graphneuralnetwork Link to the code: github.com/codetodiscovery/Lipophilicity-GNN/blob/main/pytorchg_lipo_crossval.ipynb
Hyperparameter Tuning Graph Neural Network Model with Optuna - Part 415:02Hyperparameter Tuning Graph Neural Network Model with Optuna - Part 4
Hyperparameter Tuning Graph Neural Network Model with Optuna - Part 4
Просмотров 4667 месяцев назад
In this video I have used optuna library to tune hyperparameters for GNN model. #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #crossvalidation #graphneuralnetwork #hyperparametertuning #optuna Link to the code: github.com/codetodiscovery/Lipophilicity-GNN/blob/main/pytorchg_lipo_optuna.ipynb
Training Graph Neural Network Model using Pytorch Geometric - Part 321:04Training Graph Neural Network Model using Pytorch Geometric - Part 3
Training Graph Neural Network Model using Pytorch Geometric - Part 3
Просмотров 5157 месяцев назад
In this video, I have talked about splitting graph data into training and test set and then model training and evaluation using pytorch geometric. #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #crossvalidation #graphneuralnetwork #datascience Link to the code: github.com/codetodiscovery/Lipophilicity...
Generating Graphs from SMILES for a Custom Dataset using Pytorch Geometric - Part 221:50Generating Graphs from SMILES for a Custom Dataset using Pytorch Geometric - Part 2
Generating Graphs from SMILES for a Custom Dataset using Pytorch Geometric - Part 2
Просмотров 7927 месяцев назад
In this video, I have talked about how you can generate graphs from SMILES strings of molecules for a custom dataset and how you can analyze the graph using pytorch geometric and networkx. #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #crossvalidation #graphneuralnetwork #datascience Link to the code...
Data Analysis - Part 126:50Data Analysis - Part 1
Data Analysis - Part 1
Просмотров 8137 месяцев назад
In this video I am introducing a new data science project for predicting the lipophilicity of organic molecules. #cheminformatics #bioinformatics #drugdiscovery #smiles #pytorch #pytorchgeometric #machinelearning #chemistry #lipophilicity #pharmaceutical #crossvalidation #graphneuralnetwork #datascience Link to the code: github.com/codetodiscovery/Lipophilicity-GNN.git
Lauch a WebApp For a ML Project Using Streamlit For Free.28:45Lauch a WebApp For a ML Project Using Streamlit For Free.
Lauch a WebApp For a ML Project Using Streamlit For Free.
Просмотров 2589 месяцев назад
In this video I have talked about launching a webapp using a streamlit platform. Link to the app: solpred.streamlit.app/ Link to the repo: github.com/codetodiscovery/solpred.git Resource function python file: github.com/codetodiscovery/Predict-from-SMILES/blob/main/Resources_define_functions.ipynb Part 6 of the ML project: ruclips.net/video/646Tblf1Qx4/видео.html Full playlist: ruclips.net/p/PL...
Build Your First Machine Learning Project - Part 7 (Compile & Publish)56:58Build Your First Machine Learning Project - Part 7 (Compile & Publish)
Build Your First Machine Learning Project - Part 7 (Compile & Publish)
Просмотров 1,3 тыс.10 месяцев назад
I this video, I have compiled the results in a systemic manner and talked about how you can write a project report / manuscript draft for a machine learning project. Github link: github.com/codetodiscovery/Predict-Solubilities.git
Build Your First Machine Learning Project - Part 6 (Predictions from SMILES)15:41Build Your First Machine Learning Project - Part 6 (Predictions from SMILES)
Build Your First Machine Learning Project - Part 6 (Predictions from SMILES)
Просмотров 1,1 тыс.11 месяцев назад
I this video, we will learn how we can predict the solubilities from SMILES strings. Link to the code: github.com/codetodiscovery/Predict-from-SMILES Descriptor generation from mordred: 1. ruclips.net/video/2esT6rYuV_g/видео.html 2. ruclips.net/video/EeOCGvy2pmQ/видео.html 3. ruclips.net/video/Sgh-qJVYI5Q/видео.html
Build Your First Machine Learning Project - Part 5 (Hyperparameter Tuning)23:37Build Your First Machine Learning Project - Part 5 (Hyperparameter Tuning)
Build Your First Machine Learning Project - Part 5 (Hyperparameter Tuning)
Просмотров 1,6 тыс.11 месяцев назад
In this video, I have talked about tuning hyperparameters using GridSearchCV and RandomizedSearchCV. Link to the code: github.com/codetodiscovery/Hyperparameter_Tuning/blob/main/First_ML_project_hyperparameter_tuning.ipynb
Build Your First Machine Learning Project - Part 4 (Interpretable Models)18:40Build Your First Machine Learning Project - Part 4 (Interpretable Models)
Build Your First Machine Learning Project - Part 4 (Interpretable Models)
Просмотров 1,6 тыс.11 месяцев назад
In scientific community, interpretable models are preferred over black box models. In this video, I will be talking about building interpretable models by using only few important features. And, various algorithms will be discussed in order to extract these important features. Link to the code: github.com/codetodiscovery/First-Machine-Learning-Project/blob/main/First_ML_project_Feature_Importan...
Build Your First Machine Learning Project - Part 3 (PCA/t-SNE)17:57Build Your First Machine Learning Project - Part 3 (PCA/t-SNE)
Build Your First Machine Learning Project - Part 3 (PCA/t-SNE)
Просмотров 2 тыс.11 месяцев назад
Build Your First Machine Learning Project - Part 3 (PCA/t-SNE)
Build Your First Machine Learning Project - Part 2 (Building Model/Cross-Validation/Visualization)28:55Build Your First Machine Learning Project - Part 2 (Building Model/Cross-Validation/Visualization)
Build Your First Machine Learning Project - Part 2 (Building Model/Cross-Validation/Visualization)
Просмотров 2,8 тыс.11 месяцев назад
Build Your First Machine Learning Project - Part 2 (Building Model/Cross-Validation/Visualization)
Build Your First Machine Learning Project - Part 1 (Data Generation/Cleaning/Analysis)31:20Build Your First Machine Learning Project - Part 1 (Data Generation/Cleaning/Analysis)
Build Your First Machine Learning Project - Part 1 (Data Generation/Cleaning/Analysis)
Просмотров 3,9 тыс.11 месяцев назад
Build Your First Machine Learning Project - Part 1 (Data Generation/Cleaning/Analysis)
5 Machine Learning Datasets that Can Get You Publications!15:425 Machine Learning Datasets that Can Get You Publications!
5 Machine Learning Datasets that Can Get You Publications!
Просмотров 17611 месяцев назад
5 Machine Learning Datasets that Can Get You Publications!
Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part218:50Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part2
Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part2
Просмотров 15111 месяцев назад
Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part2
Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part119:06Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part1
Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part1
Просмотров 18511 месяцев назад
Predicting Organic Solubilities Made Easy with Statsmodels and Scikit-learn - Part1
Mastering Linear Regression: Theory to Excel in Minutes! 📊🔍 | Step-by-Step Tutorial16:48Mastering Linear Regression: Theory to Excel in Minutes! 📊🔍 | Step-by-Step Tutorial
Mastering Linear Regression: Theory to Excel in Minutes! 📊🔍 | Step-by-Step Tutorial
Просмотров 151Год назад
Mastering Linear Regression: Theory to Excel in Minutes! 📊🔍 | Step-by-Step Tutorial
Crack the Code: Mastering SMILES Notation - Your Ultimate Tutorial!31:31Crack the Code: Mastering SMILES Notation - Your Ultimate Tutorial!
Crack the Code: Mastering SMILES Notation - Your Ultimate Tutorial!
Просмотров 909Год назад
Crack the Code: Mastering SMILES Notation - Your Ultimate Tutorial!
RDKit Unleashed - Part2: A Visual Journey into the World of Cheminformatics!40:26RDKit Unleashed - Part2: A Visual Journey into the World of Cheminformatics!
RDKit Unleashed - Part2: A Visual Journey into the World of Cheminformatics!
Просмотров 786Год назад
RDKit Unleashed - Part2: A Visual Journey into the World of Cheminformatics!
RDKit Unleashed - Part1: A Visual Journey into the World of Cheminformatics!39:15RDKit Unleashed - Part1: A Visual Journey into the World of Cheminformatics!
RDKit Unleashed - Part1: A Visual Journey into the World of Cheminformatics!
Просмотров 2,6 тыс.Год назад
RDKit Unleashed - Part1: A Visual Journey into the World of Cheminformatics!
Demystifying Tanimoto Similarity: A Practical Approach10:50Demystifying Tanimoto Similarity: A Practical Approach
Demystifying Tanimoto Similarity: A Practical Approach
Просмотров 561Год назад
Demystifying Tanimoto Similarity: A Practical Approach
From Molecules to Patterns: Understanding Molecular Fingerprints13:45From Molecules to Patterns: Understanding Molecular Fingerprints
From Molecules to Patterns: Understanding Molecular Fingerprints
Просмотров 2,1 тыс.Год назад
From Molecules to Patterns: Understanding Molecular Fingerprints
Unlocking 3D Magic: Mastering Molecular Descriptors with Mordred and Python14:16Unlocking 3D Magic: Mastering Molecular Descriptors with Mordred and Python
Unlocking 3D Magic: Mastering Molecular Descriptors with Mordred and Python
Просмотров 910Год назад
Unlocking 3D Magic: Mastering Molecular Descriptors with Mordred and Python
How to Calculate 2D and 3D Molecular Descriptors14:28How to Calculate 2D and 3D Molecular Descriptors
How to Calculate 2D and 3D Molecular Descriptors
Просмотров 983Год назад
How to Calculate 2D and 3D Molecular Descriptors
How to calculate 2D molecular descriptors using Mordred14:07How to calculate 2D molecular descriptors using Mordred
How to calculate 2D molecular descriptors using Mordred
Просмотров 850Год назад
How to calculate 2D molecular descriptors using Mordred