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Cross-validation is a common method to validate a QSAR model. In cross-validation, some compounds are held out as a test set, while the remaining compounds form a training set. A model is built from the training set, and the test set compounds are predicted on that model. The agreement of the predicted and observed activity values of the test set (measured by, say, R2) is an estimate of the self-consistency of the model and is sometimes taken as an indication of the predictivity of the model. This estimate of predictivity can be optimistic or pessimistic compared to true prospective prediction, depending how compounds in the test set are selected. Here, we show that time-split selection gives an R2 that is more like that of true prospective prediction than the R2 from random selection (too optimistic) or from our analog of leave-class-out selection (too pessimistic). Time-split selection should be used in addition to random selection as a standard for cross-validation in QSAR model building.
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A fully annotated subset of the SO242/2_171-1 image dataset. The annotations are given as train and test splits that can be used to evaluate machine learning methods. The following classes of fauna were used for annotation:
For a definition of the classes see [1].
Related datasets:
This dataset contains the following files:
annotations/test.csv: The BIIGLE CSV annotation report of the annotations of the test split of this dataset. These annotations are used to test the performance of the trained Mask R-CNN model.annotations/train.csv: The BIIGLE CSV annotation report of the annotations of the train split of this dataset. These annotations are used to generate the annotation patches which are transformed with scale and style transfer to be used to train the Mask R-CNN model.images/: Directory that contains all the original image files.dataset.json: JSON file that contains information about the dataset.
name: The name of the dataset.images_dir: Name of the directory that contains the original image files.metadata_file: Path to the CSV file that contains image metadata.test_annotations_file: Path to the CSV file that contains the test annotations.train_annotations_file: Path to the CSV file that contains the train annotations.annotation_patches_dir: Name of the directory that should contain the scale- and style-transferred annotation patches.crop_dimension: Edge length of an annotation or style patch in pixels.metadata.csv: A CSV file that contains metadata for each original image file. In this case the distance of the camera to the sea floor is given for each image.
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The objective behind attempting this dataset was to understand the predictors that contribute to the life expectancy around the world. I have used Linear Regression, Decision Tree and Random Forest for this purpose. Steps Involved: - Read the csv file - Data Cleaning: - Variables Country and Status were showing as having character data types. These had to be converted to factor - 2563 missing values were encountered with Population variable having the most of the missing values i.e 652 - Missing rows were dropped before we could run the analysis. 3) Run Linear Regression - Before running linear regression, 3 variables were dropped as they were not found to be having that much of an effect on the dependent variable i.e Life Expectancy. These 3 variables were Country, Year & Status. This meant we are now working with 19 variables (1 dependent and 18 independent variables) - We run the linear regression. Multiple R squared is 83% which means that independent variables can explain 83% change or variance in the dependent variable. - OULTLIER DETECTION. We check for outliers using IQR and find 54 outliers. These outliers are then removed before we run the regression analysis once again. Multiple R squared increased from 83% to 86%. - MULTICOLLINEARITY. We check for multicollinearity using the VIF model(Variance Inflation Factor). This is being done in case when two or more independent variables showing high correlation. The thumb rule is that absolute VIF values above 5 should be removed. We find 6 variables that have a VIF value higher than 5 namely Infant.deaths, percentage.expenditure,Under.five.deaths,GDP,thinness1.19,thinness5.9. Infant deaths and Under Five deaths have strong collinearity so we drop infant deaths(which has the higher VIF value). - When we run the linear regression model again, VIF value of Under.Five.Deaths goes down from 211.46 to 2.74 while the other variable's VIF values reduce very less. Variable thinness1.19 is now dropped and we run the regression once more. - Variable thinness5.9 whose absolute VIF value was 7.61 has now dropped to 1.95. GDP and Population are still having VIF value more than 5 but I decided against dropping these as I consider them to be important independent variables. - SET THE SEED AND SPLIT THE DATA INTO TRAIN AND TEST DATA. We run the train data and get multiple R squared of 86% and p value less than that of alpha which states that it is statistically significant. We use the train data to predict the test data to find out the RMSE and MAPE. We run the library(Metrics) for this purpose. - In Linear Regression, RMSE (Root Mean Squared Error) is 3.2. This indicates that on an average, the predicted values have an error of 3.2 years as compared to the actual life expectancy values. - MAPE (Mean Absolute Percentage Error) is 0.037. This indicates an accuracy prediction of 96.20% (1-0.037). - MAE (Mean Absolute Error) is 2.55. This indicates that on an average, the predicted values deviate by approximately 2.83 years from the actual values.
Conclusion: Random Forest is the best model for predicting the life expectancy values as it has the lowest RMSE, MAPE and MAE.
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TwitterThe knowledge of Arctic Sea ice coverage is of particular importance in studies of climate change. This study develops a new sea ice classification approach based on machine learning (ML) classifiers through analyzing spaceborne GNSS-R features derived from the TechDemoSat-1 (TDS-1) data collected over open water (OW), first-year ice (FYI), and multi-year ice (MYI). A total of eight features extracted from GNSS-R observables collected in five months are applied to classify OW, FYI, and MYI using the ML classifiers of random forest (RF) and support vector machine (SVM) in a two-step strategy. Firstly, randomly selected 30% of samples of the whole dataset are used as a training set to build classifiers for discriminating OW from sea ice. The performance is evaluated using the remaining 70% of samples through validating with the sea ice type from the Special Sensor Microwave Imager Sounder (SSMIS) data provided by the Ocean and Sea Ice Satellite Application Facility (OSISAF). The overall accuracy of RF and SVM classifiers are 98.83% and 98.60% respectively for distinguishing OW from sea ice. Then, samples of sea ice, including FYI and MYI, are randomly split into training and test dataset. The features of the training set are used as input variables to train the FYI-MYI classifiers, which achieve an overall accuracy of 84.82% and 71.71% respectively by RF and SVM classifiers. Finally, the features in every month are used as training and testing set in turn to cross-validate the performance of the proposed classifier. The results indicate the strong sensitivity of GNSS signals to sea ice types and the great potential of ML classifiers for GNSS-R applications.
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#https://www.kaggle.com/c/facial-keypoints-detection/details/getting-started-with-r #################################
###Variables for downloaded files data.dir <- ' ' train.file <- paste0(data.dir, 'training.csv') test.file <- paste0(data.dir, 'test.csv') #################################
###Load csv -- creates a data.frame matrix where each column can have a different type. d.train <- read.csv(train.file, stringsAsFactors = F) d.test <- read.csv(test.file, stringsAsFactors = F)
###In training.csv, we have 7049 rows, each one with 31 columns. ###The first 30 columns are keypoint locations, which R correctly identified as numbers. ###The last one is a string representation of the image, identified as a string.
###To look at samples of the data, uncomment this line:
###Let's save the first column as another variable, and remove it from d.train: ###d.train is our dataframe, and we want the column called Image. ###Assigning NULL to a column removes it from the dataframe
im.train <- d.train$Image d.train$Image <- NULL #removes 'image' from the dataframe
im.test <- d.test$Image d.test$Image <- NULL #removes 'image' from the dataframe
################################# #The image is represented as a series of numbers, stored as a string #Convert these strings to integers by splitting them and converting the result to integer
#strsplit splits the string #unlist simplifies its output to a vector of strings #as.integer converts it to a vector of integers. as.integer(unlist(strsplit(im.train[1], " "))) as.integer(unlist(strsplit(im.test[1], " ")))
###Install and activate appropriate libraries ###The tutorial is meant for Linux and OSx, where they use a different library, so: ###Replace all instances of %dopar% with %do%.
library("foreach", lib.loc="~/R/win-library/3.3")
###implement parallelization im.train <- foreach(im = im.train, .combine=rbind) %do% { as.integer(unlist(strsplit(im, " "))) } im.test <- foreach(im = im.test, .combine=rbind) %do% { as.integer(unlist(strsplit(im, " "))) } #The foreach loop will evaluate the inner command for each row in im.train, and combine the results with rbind (combine by rows). #%do% instructs R to do all evaluations in parallel. #im.train is now a matrix with 7049 rows (one for each image) and 9216 columns (one for each pixel):
###Save all four variables in data.Rd file ###Can reload them at anytime with load('data.Rd')
#each image is a vector of 96*96 pixels (96*96 = 9216). #convert these 9216 integers into a 96x96 matrix: im <- matrix(data=rev(im.train[1,]), nrow=96, ncol=96)
#im.train[1,] returns the first row of im.train, which corresponds to the first training image. #rev reverse the resulting vector to match the interpretation of R's image function #(which expects the origin to be in the lower left corner).
#To visualize the image we use R's image function: image(1:96, 1:96, im, col=gray((0:255)/255))
#Let’s color the coordinates for the eyes and nose points(96-d.train$nose_tip_x[1], 96-d.train$nose_tip_y[1], col="red") points(96-d.train$left_eye_center_x[1], 96-d.train$left_eye_center_y[1], col="blue") points(96-d.train$right_eye_center_x[1], 96-d.train$right_eye_center_y[1], col="green")
#Another good check is to see how variable is our data. #For example, where are the centers of each nose in the 7049 images? (this takes a while to run): for(i in 1:nrow(d.train)) { points(96-d.train$nose_tip_x[i], 96-d.train$nose_tip_y[i], col="red") }
#there are quite a few outliers -- they could be labeling errors. Looking at one extreme example we get this: #In this case there's no labeling error, but this shows that not all faces are centralized idx <- which.max(d.train$nose_tip_x) im <- matrix(data=rev(im.train[idx,]), nrow=96, ncol=96) image(1:96, 1:96, im, col=gray((0:255)/255)) points(96-d.train$nose_tip_x[idx], 96-d.train$nose_tip_y[idx], col="red")
#One of the simplest things to try is to compute the mean of the coordinates of each keypoint in the training set and use that as a prediction for all images colMeans(d.train, na.rm=T)
#To build a submission file we need to apply these computed coordinates to the test instances: p <- matrix(data=colMeans(d.train, na.rm=T), nrow=nrow(d.test), ncol=ncol(d.train), byrow=T) colnames(p) <- names(d.train) predictions <- data.frame(ImageId = 1:nrow(d.test), p) head(predictions)
#The expected submission format has one one keypoint per row, but we can easily get that with the help of the reshape2 library:
library(...
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This zip archive contains all the data and scripts which are neccessary to reproduce the results of the following paper, co-authored by Markus Kattenbeck, Ioannis Giannopoulos, Negar Alinaghi, Antonia Golab, and Daniel R. Montello:
Predicting spatial familiarity by exploiting head and eye movements during pedestrian navigation in the real world
This paper will be published in Springer Nature Scientific Reports.
The structure of the archive is the following:
The code is licensed under MIT, the data is licensed under CC-BY.
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This is a dataset containing ML ArXiv papers. The dataset is a version of the original one from CShorten, which is a part of the ArXiv papers dataset from Kaggle. Three steps are made to process the source data:
useless columns removal; train-test split; ' ' removal and trimming spaces on sides of the text.
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R script for training and testing C5.0 models (Marcos criteria).
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TwitterNews: Now with a 10.0 Kaggle usability score: supplemental metadata.csv file added to dataset.
Overview: This is an improved machine-learning-ready glaucoma dataset using a balanced subset of standardized fundus images from the Rotterdam EyePACS AIROGS [1] set. This dataset is split into training, validation, and test folders which contain 4000 (~84%), 385 (~8%), and 385 (~8%) fundus images in each class respectively. Each training set has a folder for each class: referable glaucoma (RG) and non-referable glaucoma (NRG). This dataset is designed to easily benchmark your glaucoma classification models in Kaggle. Please make a contribution in the code tab, I have created a template to make it even easier!
Please cite the dataset and at least the first of my related works if you found this dataset useful!
Improvements from v1: - According to an ablation study on the image standardization methods applied to dataset v1 [3], images are standardized according to the CROP methodology (remove black background before resizing). This method yields more of the actual fundus foreground in the resultant image. - Increased the image resize dimensions from 256x256 pixels to 512x512 pixels - Reason: Provides greater model input flexibility, detail, and size. This also better supports the ONH-cropping models. - Added 3000 images from the Rotterdam EyePACS AIROGS dev set - Reason: More data samples can improve model generalizability - Readjusted train/val/test split - Reason: The validation and test split sizes were different - Improved sampling from source dataset - Reason: v1 NRG samples were not randomly selected
Drawbacks of Rotterdam EyePACS AIROGS: One of the largest drawbacks of the original dataset is the accessibility of the dataset. The dataset requires a long download, a large storage space, it spans several folders, and it is not machine-learning-ready (it requires data processing and splitting). The dataset also contains raw fundus images in their original dimensions; these original images often contain a large amount of black background and the dimensions are too large for machine learning inputs. The proposed dataset addresses the aforementioned concerns by image sampling and image standardization to balance and reduce the dataset size respectively.
Origin: The images in this dataset are sourced from the Rotterdam EyePACS AIROGS [1] dataset, which contains 113,893 color fundus images from 60,357 subjects and approximately 500 different sites with a heterogeneous ethnicity; this impressive dataset is over 60GB when compressed. The first lightweight version of the dataset is known as EyePACS-AIROGS-light (v1) [2].
About Me: I have studied glaucoma-related research for my computer science master's thesis. Since my graduation, I have dedicated my time to keeping my research up-to-date and relevant for fellow glaucoma researchers. I hope that my research can provi...
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Purpose: This study investigates the impact of lung function on radiation pneumonitis prediction using a dual-omics analysis method.Methods: We retrospectively collected data of 126 stage III lung cancer patients treated with chemo-radiotherapy using intensity-modulated radiotherapy, including pre-treatment planning CT images, radiotherapy dose distribution, and contours of organs and structures. Lung perfusion functional images were generated using a previously developed deep learning method. The whole lung (WL) volume was divided into function-wise lung (FWL) regions based on the lung perfusion functional images. A total of 5,474 radiomics features and 213 dose features (including dosiomics features and dose-volume histogram factors) were extracted from the FWL and WL regions, respectively. The radiomics features (R), dose features (D), and combined dual-omics features (RD) were used for the analysis in each lung region of WL and FWL, labeled as WL-R, WL-D, WL-RD, FWL-R, FWL-D, and FWL-RD. The feature selection was carried out using ANOVA, followed by a statistical F-test and Pearson correlation test. Thirty times train-test splits were used to evaluate the predictability of each group. The overall average area under the receiver operating characteristic curve (AUC), accuracy, precision, recall, and f1-score were calculated to assess the performance of each group.Results: The FWL-RD achieved a significantly higher average AUC than the WL-RD group in the training (FWL-RD: 0.927 ± 0.031, WL-RD: 0.849 ± 0.064) and testing cohorts (FWL-RD: 0.885 ± 0.028, WL-RD: 0.762 ± 0.053, p < 0.001). When using radiomics features only, the FWL-R group yielded a better classification result than the model trained with WL-R features in the training (FWL-R: 0.919 ± 0.036, WL-R: 0.820 ± 0.052) and testing cohorts (FWL-R: 0.862 ± 0.028, WL-R: 0.750 ± 0.057, p < 0.001). The FWL-D group obtained an average AUC of 0.782 ± 0.032, obtaining a better classification performance than the WL-D feature-based model of 0.740 ± 0.028 in the training cohort, while no significant difference was observed in the testing cohort (FWL-D: 0.725 ± 0.064, WL-D: 0.710 ± 0.068, p = 0.54).Conclusion: The dual-omics features from different lung functional regions can improve the prediction of radiation pneumonitis for lung cancer patients under IMRT treatment. This function-wise dual-omics analysis method holds great promise to improve the prediction of radiation pneumonitis for lung cancer patients.
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This dataset is derived from mteb/sickr-sts (SICK-R style semantic textual similarity), which in MTEB is provided as a single split. This script shuffles that split deterministically and produces train / validation / test = 70% / 20% / 10%. Fields
sentence1 — first sentence sentence2 — second sentence score — similarity / relatedness score (float32)
Processing
Input: single split from mteb/sickr-sts Shuffle with a fixed seed 70/20/10 partition Keep only… See the full description on the dataset page: https://huggingface.co/datasets/Samsoup/sickr-sts.
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Distribution of bounding boxes for each sedimentary structure across training and test sets in Split-III. It confirms that all classes are represented, supporting fair performance evaluation despite observed precision drops.
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TwitterThis dataset consists of mathematical question and answer pairs, from a range of question types at roughly school-level difficulty. This is designed to test the mathematical learning and algebraic reasoning skills of learning models.
## Example questions
Question: Solve -42*r + 27*c = -1167 and 130*r + 4*c = 372 for r.
Answer: 4
Question: Calculate -841880142.544 + 411127.
Answer: -841469015.544
Question: Let x(g) = 9*g + 1. Let q(c) = 2*c + 1. Let f(i) = 3*i - 39. Let w(j) = q(x(j)). Calculate f(w(a)).
Answer: 54*a - 30
It contains 2 million (question, answer) pairs per module, with questions limited to 160 characters in length, and answers to 30 characters in length. Note the training data for each question type is split into "train-easy", "train-medium", and "train-hard". This allows training models via a curriculum. The data can also be mixed together uniformly from these training datasets to obtain the results reported in the paper. Categories:
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Object tracking, or more precisely the re-identification of objects in video streams, relies more and more on deep convolutional and residual networks. And they require a lot of good training data. Moreover, we want to show that including object mask in the alpha channel may pose additional benefits in object re-identification.
The dataset was constructed by crunching image sequences from the Multiple Object Tracking Challenge 2016/7 dataset (they differ only in provided detections and ground truth, neither of which is used here). As a bonus, I have taken a random YouTube video in high resolution with people walking around (youtu.be/NEfxRHeb-70) and extracted five tracklets from there. Mask R-CNN provides a proposal of object mask which is stored in the alpha channel in
Files are organised similarly as in the MARS dataset, one of the most prevalent in object re-identification learning. Just a couple of notes here: - Images are actually in four-channel PNG (RGBA) with aspect ratio 1:2, object centred in the bounding box, padded with zeros. - Opposed to MARS, each tracklet is considered a new sequence. This may be suboptimal as the same person can be in multiple tracklets. - The train/test split is approx. 50:50, IDs do not overlap.
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OrbNet Denali Training Data This repository contains the data for the paper "OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy". The data set consists of geometries of molecules and the corresponding energy labels calculated and the DFT and semi-empirical level. Citation Anders S. Christensen(1,a), Sai Krishna Sirumalla(1,a), Zhuoran Qiao(2), Michael B. O'Connor(1), Daniel G. A. Smith(1), Feizhi Ding(1), Peter J. Bygrave(1), Animashree Anandkumar(3,4), Matthew Welborn(1), Frederick R. Manby(1), and Thomas F. Miller III(1,2) "OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy" (2021) https://arxiv.org/abs/2107.00299 a) Indicates equal contribution Entos, Inc., Los Angeles, CA 90027, USADivision of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125, USADivision of Engineering and Applied Sciences, California Institute of Technology, Pasadena, CA 91125, USANVIDIA, Santa Clara, CA 95051, USA Contents The following files are included:
Filename Description MD5checksum
denali_labels.tar.gz .csv file with energy labels and other metadata bc9b612f75373d1d191ce7493eebfd62
denali_xyz_files.tar.gz Archive with .xyz geometry files edd35e95a018836d5f174a3431a751df
Geometry data The geometries are stored in XYZ+ format, which is compatible with a standard .xyz format, but additionally has the multiplicity and charges annotated in the comment line (2nd) line. The coordinates are in units of Ångstrøm. For example, a water molecule with a charge of 0 and a spin-multiplicity of 1 (i.e. singlet) can be specified in this format as: 3 0 1 O -1.08201 1.07900 -0.02472 H -0.09268 1.08664 0.01745 H -1.37137 1.24781 0.90715
The directory structure of the geometry data contained within denali_xyz_files.tar.gz is as follows: xyz_files/ ├── mol_id1/ │ ├──sample_id0.xyz │ ├──sample_id1.xyz │ ├──sample_id2.xyz │ ├──sample_id3.xyz │ └──sample_id4.xyz ├── mol_id2/ │ ├──sample_id0.xyz │ ├──sample_id1.xyz │ ├──sample_id2.xyz │ └──sample_id3.xyz ├── ... etc
Each uniquely identifies a molecule, with the various conformer geometries for that molecule stored in the corresponding folder. Those geometries are in turn identified by a unique identifier. Grouping the geometries by is used in the OrbNet loss-function, see the Eqn. 3 in the paper. Note that not all molecules has multiple geometries. Training labels The training labels (i.e. the wB97X-D3/def2-TZVP and GFN1-xTB energies) and the training and test/validation splits are provided in the file denali_labels.csv in units of Hartree. All molecules are singlet states. The .csv file contains the following columns:
Column Description
sample_id A unique hash generated from the QM input, also corresponds to the .xyz filename of that geometry
subset The data source for that geometry, please refer to the paper for a detailed description of the various subsets
mol_id Identifier for the parent molecule
test_set True if the geometry is part of the test/validation set of neutral molecules
test_set_plus True if the geometry is part of the test/validation set of charged molecules
prelim_1 True if the geometry is part of the 10% OrbNet Denali training set
training_set_plus True if the geometry is part of the full OrbNet Denali training set
charge The charge of the molecule
dft_energy wB97X-D3/def2-TZVP energy calculated with Qcore 0.8.17 in Hartree
xtb1_energy GFN1-xTB energy calculated with Qcore 0.8.17 in Hartree
The .csv file can be loaded in python, for example using Pandas.
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TwitterRRegrs study for Growth Yield for original and corrected/filterred datasets: inputs training and test files, R scripts to split the datasets, plot for outlier removal.
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Twitter🔍 Dataset Overview: 🐟 Species: Name of the fish species (e.g., Anabas testudineus)
📏 Length: Length of the fish (in centimeters)
⚖️ Weight: Weight of the fish (in grams)
🧮 W/L Ratio: Weight-to-length ratio of the fish
🧠 Steps to Build the Prediction Model: 📋 Data Preprocessing: 1 - Handle Missing Values: Check for and handle any missing values appropriately using methods like:
Imputation (mean/median for numeric data)
Row or column removal (if data is too sparse)
2 - Convert Data Types: Ensure numerical columns (Length, Weight, W/L Ratio) are in the correct numeric format.
3 - Handle Categorical Variables: Convert the Species column into numerical format using:
One-Hot Encoding
Label Encoding
🎯 Feature Selection: 1 - Correlation Analysis: Use correlation heatmaps or statistical tests to identify features most related to the target variable (e.g., Weight).
2 - Feature Importance: Use tree-based models (like Random Forest) to determine which features are most predictive.
🔍 Model Selection: 1 - Algorithm Choice: Choose suitable machine learning algorithms such as:
Linear Regression
Decision Tree Regressor
Random Forest Regressor
Gradient Boosting Regressor
2 - Model Comparison: Evaluate each model using metrics like:
Mean Absolute Error (MAE)
Mean Squared Error (MSE)
R-squared (R²)
🚀 Model Training and Evaluation: 1 - Train the Model: Split the dataset into training and testing sets (e.g., 80/20 split). Train the selected model(s) on the training set.
2 - Evaluate the Model: Use the test set to assess model performance and fine-tune as necessary using grid search or cross-validation.
This dataset and workflow are useful for exploring biometric relationships in fish and building regression models to predict weight based on length or species. Great for marine biology, aquaculture analytics, and educational projects.
🐠 Happy modeling! 👍 Please upvote if you found this helpful!
https://www.kaggle.com/code/abdelrahman16/fish-clustering-diverse-techniques
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EternaBrain CNN accuracies on eternamoves-select with different splits of training and test sets.
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Overfitting in terms of absolute/relative error, accuracy/AUROC and accuracy only (for continuous, binary and multinomial outcomes respectively) computed both on training and test sets of different prediction methods on 43 datasets available in R using the default 90%/10% training/validation split. The methods used are CARRoT with EPV = 10, model, based on significant predictors only, lasso-based model, CARRoT with EPV = 10 and additional R2 constraint. (CSV)
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Cross-validation is a common method to validate a QSAR model. In cross-validation, some compounds are held out as a test set, while the remaining compounds form a training set. A model is built from the training set, and the test set compounds are predicted on that model. The agreement of the predicted and observed activity values of the test set (measured by, say, R2) is an estimate of the self-consistency of the model and is sometimes taken as an indication of the predictivity of the model. This estimate of predictivity can be optimistic or pessimistic compared to true prospective prediction, depending how compounds in the test set are selected. Here, we show that time-split selection gives an R2 that is more like that of true prospective prediction than the R2 from random selection (too optimistic) or from our analog of leave-class-out selection (too pessimistic). Time-split selection should be used in addition to random selection as a standard for cross-validation in QSAR model building.