In statistics and machine learning, leakage (also known as data leakage or target leakage) refers to the use of information during model training that would not be available at prediction time. This results in overly optimistic performance estimates, as the model appears to perform better during evaluation than it actually would in a production environment. Leakage is often subtle and indirect, making it difficult to detect and eliminate. It can lead a statistician or modeler to select a suboptimal model, which may be outperformed by a leakage-free alternative. == Leakage modes == Leakage can occur at multiple stages of the machine learning workflow. Broadly, its sources can be divided into two categories: those arising from features and those arising from training examples. === Feature leakage === Feature or column-wise leakage is caused by the inclusion of columns which are one of the following: a duplicate label, a proxy for the label, or the label itself. These features, known as anachronisms, will not be available when the model is used for predictions, and result in leakage if included when the model is trained. For example, including a "MonthlySalary" column when predicting "YearlySalary"; or "MinutesLate" when predicting "IsLate". === Training example leakage === Row-wise leakage is caused by improper sharing of information between rows of data. Types of row-wise leakage include: Premature featurization; leaking from premature featurization before Cross-validation/Train/Test split (must fit MinMax/ngrams/etc on only the train split, then transform the test set) Duplicate rows between train/validation/test (for example, oversampling a dataset to pad its size before splitting; or, different rotations/augmentations of a single image; bootstrap sampling before splitting; or duplicating rows to up sample the minority class) Non-independent and identically distributed random (non-IID) data Time leakage (for example, splitting a time-series dataset randomly instead of newer data in test set using a train/test split or rolling-origin cross-validation) Group leakage—not including a grouping split column (for example, Andrew Ng's group had 100k x-rays of 30k patients, meaning ~3 images per patient. The paper used random splitting instead of ensuring that all images of a patient were in the same split. Hence the model partially memorized the patients instead of learning to recognize pneumonia in chest x-rays.) A 2023 review found data leakage to be "a widespread failure mode in machine-learning (ML)-based science", having affected at least 294 academic publications across 17 disciplines, and causing a potential reproducibility crisis. == Detection == Data leakage in machine learning can be detected through various methods, focusing on performance analysis, feature examination, data auditing, and model behavior analysis. Performance-wise, unusually high accuracy or significant discrepancies between training and test results often indicate leakage. Inconsistent cross-validation outcomes may also signal issues. Feature examination involves scrutinizing feature importance rankings and ensuring temporal integrity in time series data. A thorough audit of the data pipeline is crucial, reviewing pre-processing steps, feature engineering, and data splitting processes. Detecting duplicate entries across dataset splits is also important. For language models, the Min-K% method can detect the presence of data in a pretraining dataset. It presents a sentence suspected to be present in the pretraining dataset, and computes the log-likelihood of each token, then compute the average of the lowest K of these. If this exceeds a threshold, then the sentence is likely present. This method is improved by comparing against a baseline of the mean and variance. Analyzing model behavior can reveal leakage. Models relying heavily on counter-intuitive features or showing unexpected prediction patterns warrant investigation. Performance degradation over time when tested on new data may suggest earlier inflated metrics due to leakage. Advanced techniques include backward feature elimination, where suspicious features are temporarily removed to observe performance changes. Using a separate hold-out dataset for final validation before deployment is advisable.
Knowledge integration
Knowledge integration is the process of synthesizing multiple knowledge models (or representations) into a common model (representation). Compared to information integration, which involves merging information having different schemas and representation models, knowledge integration focuses more on synthesizing the understanding of a given subject from different perspectives. For example, multiple interpretations are possible of a set of student grades, typically each from a certain perspective. An overall, integrated view and understanding of this information can be achieved if these interpretations can be put under a common model, say, a student performance index. The Web-based Inquiry Science Environment (WISE), from the University of California at Berkeley has been developed along the lines of knowledge integration theory. Knowledge integration has also been studied as the process of incorporating new information into a body of existing knowledge with an interdisciplinary approach. This process involves determining how the new information and the existing knowledge interact, how existing knowledge should be modified to accommodate the new information, and how the new information should be modified in light of the existing knowledge. A learning agent that actively investigates the consequences of new information can detect and exploit a variety of learning opportunities; e.g., to resolve knowledge conflicts and to fill knowledge gaps. By exploiting these learning opportunities the learning agent is able to learn beyond the explicit content of the new information. The machine learning program KI, developed by Murray and Porter at the University of Texas at Austin, was created to study the use of automated and semi-automated knowledge integration to assist knowledge engineers constructing a large knowledge base. A possible technique which can be used is semantic matching. More recently, a technique useful to minimize the effort in mapping validation and visualization has been presented which is based on Minimal Mappings. Minimal mappings are high quality mappings such that i) all the other mappings can be computed from them in time linear in the size of the input graphs, and ii) none of them can be dropped without losing property i). The University of Waterloo operates a Bachelor of Knowledge Integration undergraduate degree program as an academic major or minor. The program started in 2008.
Variable kernel density estimation
In statistics, adaptive or "variable-bandwidth" kernel density estimation is a form of kernel density estimation in which the size of the kernels used in the estimate are varied depending upon either the location of the samples or the location of the test point. It is a particularly effective technique when the sample space is multi-dimensional. == Rationale == Given a set of samples, { x → i } {\displaystyle \lbrace {\vec {x}}_{i}\rbrace } , we wish to estimate the density, P ( x → ) {\displaystyle P({\vec {x}})} , at a test point, x → {\displaystyle {\vec {x}}} : P ( x → ) ≈ W n h D {\displaystyle P({\vec {x}})\approx {\frac {W}{nh^{D}}}} W = ∑ i = 1 n w i {\displaystyle W=\sum _{i=1}^{n}w_{i}} w i = K ( x → − x → i h ) {\displaystyle w_{i}=K\left({\frac {{\vec {x}}-{\vec {x}}_{i}}{h}}\right)} where n is the number of samples, K is the "kernel", h is its width and D is the number of dimensions in x → {\displaystyle {\vec {x}}} . The kernel can be thought of as a simple, linear filter. Using a fixed filter width may mean that in regions of low density, all samples will fall in the tails of the filter with very low weighting, while regions of high density will find an excessive number of samples in the central region with weighting close to unity. To fix this problem, we vary the width of the kernel in different regions of the sample space. There are two methods of doing this: balloon and pointwise estimation. In a balloon estimator, the kernel width is varied depending on the location of the test point. In a pointwise estimator, the kernel width is varied depending on the location of the sample. For multivariate estimators, the parameter, h, can be generalized to vary not just the size, but also the shape of the kernel. This more complicated approach will not be covered here. == Balloon estimators == A common method of varying the kernel width is to make it inversely proportional to the density at the test point: h = k [ n P ( x → ) ] 1 / D {\displaystyle h={\frac {k}{\left[nP({\vec {x}})\right]^{1/D}}}} where k is a constant. If we back-substitute the estimated PDF, and assuming a Gaussian kernel function, we can show that W is a constant: W = k D ( 2 π ) D / 2 {\displaystyle W=k^{D}(2\pi )^{D/2}} A similar derivation holds for any kernel whose normalising function is of the order hD, although with a different constant factor in place of the (2 π)D/2 term. This produces a generalization of the k-nearest neighbour algorithm. That is, a uniform kernel function will return the KNN technique. There are two components to the error: a variance term and a bias term. The variance term is given as: e 1 = P ∫ K 2 n h D {\displaystyle e_{1}={\frac {P\int K^{2}}{nh^{D}}}} . The bias term is found by evaluating the approximated function in the limit as the kernel width becomes much larger than the sample spacing. By using a Taylor expansion for the real function, the bias term drops out: e 2 = h 2 n ∇ 2 P {\displaystyle e_{2}={\frac {h^{2}}{n}}\nabla ^{2}P} An optimal kernel width that minimizes the error of each estimate can thus be derived. == Use for statistical classification == The method is particularly effective when applied to statistical classification. There are two ways we can proceed: the first is to compute the PDFs of each class separately, using different bandwidth parameters, and then compare them as in Taylor. Alternatively, we can divide up the sum based on the class of each sample: P ( j , x → ) ≈ 1 n ∑ i = 1 , c i = j n w i {\displaystyle P(j,{\vec {x}})\approx {\frac {1}{n}}\sum _{i=1,c_{i}=j}^{n}w_{i}} where ci is the class of the ith sample. The class of the test point may be estimated through maximum likelihood.
Jackknife variance estimates for random forest
In statistics, jackknife variance estimates for random forest are a way to estimate the variance in random forest models, in order to eliminate the bootstrap effects. == Jackknife variance estimates == The sampling variance of bagged learners is: V ( x ) = V a r [ θ ^ ∞ ( x ) ] {\displaystyle V(x)=Var[{\hat {\theta }}^{\infty }(x)]} Jackknife estimates can be considered to eliminate the bootstrap effects. The jackknife variance estimator is defined as: V ^ j = n − 1 n ∑ i = 1 n ( θ ^ ( − i ) − θ ¯ ) 2 {\displaystyle {\hat {V}}_{j}={\frac {n-1}{n}}\sum _{i=1}^{n}({\hat {\theta }}_{(-i)}-{\overline {\theta }})^{2}} In some classification problems, when random forest is used to fit models, jackknife estimated variance is defined as: V ^ j = n − 1 n ∑ i = 1 n ( t ¯ ( − i ) ⋆ ( x ) − t ¯ ⋆ ( x ) ) 2 {\displaystyle {\hat {V}}_{j}={\frac {n-1}{n}}\sum _{i=1}^{n}({\overline {t}}_{(-i)}^{\star }(x)-{\overline {t}}^{\star }(x))^{2}} Here, t ⋆ {\displaystyle t^{\star }} denotes a decision tree after training, t ( − i ) ⋆ {\displaystyle t_{(-i)}^{\star }} denotes the result based on samples without i t h {\displaystyle ith} observation. == Examples == E-mail spam problem is a common classification problem, in this problem, 57 features are used to classify spam e-mail and non-spam e-mail. Applying IJ-U variance formula to evaluate the accuracy of models with m=15,19 and 57. The results shows in paper( Confidence Intervals for Random Forests: The jackknife and the Infinitesimal Jackknife ) that m = 57 random forest appears to be quite unstable, while predictions made by m=5 random forest appear to be quite stable, this results is corresponding to the evaluation made by error percentage, in which the accuracy of model with m=5 is high and m=57 is low. Here, accuracy is measured by error rate, which is defined as: E r r o r R a t e = 1 N ∑ i = 1 N ∑ j = 1 M y i j , {\displaystyle ErrorRate={\frac {1}{N}}\sum _{i=1}^{N}\sum _{j=1}^{M}y_{ij},} Here N is also the number of samples, M is the number of classes, y i j {\displaystyle y_{ij}} is the indicator function which equals 1 when i t h {\displaystyle ith} observation is in class j, equals 0 when in other classes. No probability is considered here. There is another method which is similar to error rate to measure accuracy: l o g l o s s = 1 N ∑ i = 1 N ∑ j = 1 M y i j l o g ( p i j ) {\displaystyle logloss={\frac {1}{N}}\sum _{i=1}^{N}\sum _{j=1}^{M}y_{ij}log(p_{ij})} Here N is the number of samples, M is the number of classes, y i j {\displaystyle y_{ij}} is the indicator function which equals 1 when i t h {\displaystyle ith} observation is in class j, equals 0 when in other classes. p i j {\displaystyle p_{ij}} is the predicted probability of i t h {\displaystyle ith} observation in class j {\displaystyle j} .This method is used in Kaggle These two methods are very similar. == Modification for bias == When using Monte Carlo MSEs for estimating V I J ∞ {\displaystyle V_{IJ}^{\infty }} and V J ∞ {\displaystyle V_{J}^{\infty }} , a problem about the Monte Carlo bias should be considered, especially when n is large, the bias is getting large: E [ V ^ I J B ] − V ^ I J ∞ ≈ n ∑ b = 1 B ( t b ⋆ − t ¯ ⋆ ) 2 B {\displaystyle E[{\hat {V}}_{IJ}^{B}]-{\hat {V}}_{IJ}^{\infty }\approx {\frac {n\sum _{b=1}^{B}(t_{b}^{\star }-{\bar {t}}^{\star })^{2}}{B}}} To eliminate this influence, bias-corrected modifications are suggested: V ^ I J − U B = V ^ I J B − n ∑ b = 1 B ( t b ⋆ − t ¯ ⋆ ) 2 B {\displaystyle {\hat {V}}_{IJ-U}^{B}={\hat {V}}_{IJ}^{B}-{\frac {n\sum _{b=1}^{B}(t_{b}^{\star }-{\bar {t}}^{\star })^{2}}{B}}} V ^ J − U B = V ^ J B − ( e − 1 ) n ∑ b = 1 B ( t b ⋆ − t ¯ ⋆ ) 2 B {\displaystyle {\hat {V}}_{J-U}^{B}={\hat {V}}_{J}^{B}-(e-1){\frac {n\sum _{b=1}^{B}(t_{b}^{\star }-{\bar {t}}^{\star })^{2}}{B}}}
Tanagra (machine learning)
Tanagra is a free suite of machine learning software for research and academic purposes developed by Ricco Rakotomalala at the Lumière University Lyon 2, France. Tanagra supports several standard data mining tasks such as: Visualization, Descriptive statistics, Instance selection, feature selection, feature construction, regression, factor analysis, clustering, classification and association rule learning. Tanagra is an academic project. It is widely used in French-speaking universities. Tanagra is frequently used in real studies and in software comparison papers. == History == The development of Tanagra was started in June 2003. The first version was distributed in December 2003. Tanagra is the successor of Sipina, another free data mining tool which is intended only for supervised learning tasks (classification), especially the interactive and visual construction of decision trees. Sipina is still available online and is maintained. Tanagra is an "open source project" as every researcher can access the source code and add their own algorithms, as long as they agree and conform to the software distribution license. The main purpose of the Tanagra project is to give researchers and students a user-friendly data mining software, conforming to the present norms of the software development in this domain (especially in the design of its GUI and the way to use it), and allowing the analyzation of either real or synthetic data. From 2006, Ricco Rakotomalala made an important documentation effort. A large number of tutorials are published on a dedicated website. They describe the statistical and machine learning methods and their implementation with Tanagra on real case studies. The use of other free data mining tools on the same problems is also widely described. The comparison of the tools enables readers to understand the possible differences in the presentation of results. == Description == Tanagra works similarly to current data mining tools. The user can design visually a data mining process in a diagram. Each node is a statistical or machine learning technique, the connection between two nodes represents the data transfer. But unlike the majority of tools which are based on the workflow paradigm, Tanagra is very simplified. The treatments are represented in a tree diagram. The results are displayed in an HTML format. This makes it is easy to export the outputs in order to visualize the results in a browser. It is also possible to copy the result tables to a spreadsheet. Tanagra makes a good compromise between statistical approaches (e.g. parametric and nonparametric statistical tests), multivariate analysis methods (e.g. factor analysis, correspondence analysis, cluster analysis, regression) and machine learning techniques (e.g. neural network, support vector machine, decision trees, random forest).
Data exploration
Data exploration is an approach similar to initial data analysis, whereby a data analyst uses visual exploration to understand what is in a dataset and the characteristics of the data, rather than through traditional data management systems. These characteristics can include size or amount of data, completeness of the data, correctness of the data, possible relationships amongst data elements or files/tables in the data. Data exploration is typically conducted using a combination of automated and manual activities. Automated activities can include data profiling or data visualization or tabular reports to give the analyst an initial view into the data and an understanding of key characteristics. This is often followed by manual drill-down or filtering of the data to identify anomalies or patterns identified through the automated actions. Data exploration can also require manual scripting and queries into the data (e.g. using languages such as SQL or R) or using spreadsheets or similar tools to view the raw data. All of these activities are aimed at creating a mental model and understanding of the data in the mind of the analyst, and defining basic metadata (statistics, structure, relationships) for the data set that can be used in further analysis. Once this initial understanding of the data is had, the data can be pruned or refined by removing unusable parts of the data (data cleansing), correcting poorly formatted elements and defining relevant relationships across datasets. This process is also known as determining data quality. Data exploration can also refer to the ad hoc querying or visualization of data to identify potential relationships or insights that may be hidden in the data and does not require to formulate assumptions beforehand. Traditionally, this had been a key area of focus for statisticians, with John Tukey being a key evangelist in the field. Today, data exploration is more widespread and is the focus of data analysts and data scientists; the latter being a relatively new role within enterprises and larger organizations. == Interactive Data Exploration == This area of data exploration has become an area of interest in the field of machine learning. This is a relatively new field and is still evolving. As its most basic level, a machine-learning algorithm can be fed a data set and can be used to identify whether a hypothesis is true based on the dataset. Common machine learning algorithms can focus on identifying specific patterns in the data. Many common patterns include regression and classification or clustering, but there are many possible patterns and algorithms that can be applied to data via machine learning. By employing machine learning, it is possible to find patterns or relationships in the data that would be difficult or impossible to find via manual inspection, trial and error or traditional exploration techniques. == Software == Trifacta – a data preparation and analysis platform Paxata – self-service data preparation software Alteryx – data blending and advanced data analytics software Microsoft Power BI - interactive visualization and data analysis tool OpenRefine - a standalone open source desktop application for data clean-up and data transformation Tableau software – interactive data visualization software
Structured kNN
Structured k-nearest neighbours (SkNN) is a machine learning algorithm that generalizes k-nearest neighbors (k-NN). k-NN supports binary classification, multiclass classification, and regression, whereas SkNN allows training of a classifier for general structured output. For instance, a data sample might be a natural language sentence, and the output could be an annotated parse tree. Training a classifier consists of showing many instances of ground truth sample-output pairs. After training, the SkNN model is able to predict the corresponding output for new, unseen sample instances; that is, given a natural language sentence, the classifier can produce the most likely parse tree. == Training == As a training set, SkNN accepts sequences of elements with class labels. The type of element does not matter; the only requirement is a defined metric function that gives a distance between each pair of elements of a set. SkNN is based on idea of creating a graph, with each node representing a class label. There is an edge between a pair of nodes if there is a sequence of two elements in the training set with corresponding classes. The first step of SkNN training is the construction of such a graph from training sequences. There are two special nodes in the graph corresponding to sentence beginnings and ends: if a sequence starts with class C, the edge between node START and node C should be created. Like regular k-NN, the second part of SkNN training consists of storing the elements of a training sequence in a certain way. Each element of the training sequences is stored in the node related to the class of the previous element in the sequence. Every first element is stored in the START node. == Inference == Labelling input sequences by SkNN consists of finding the sequence of transitions in the graph, starting from node START. Each transition corresponds to a single element of the input sequence. As a result, the label of each element is determined as the target node label of the transition. The cost of the path is defined as the sum of all transitions, with the cost of transition from node A to node B being the distance from the current input sequence element to the nearest element of class B, stored in node A. Determining an optimal path may be performed using a modified Viterbi algorithm (where the sum of the distances is minimized, unlike the original algorithm which maximizes the product of probabilities).