A surrogate model is an engineering method used when an outcome of interest cannot be easily measured or computed, so an approximate mathematical model of the outcome is used instead. Most engineering design problems require experiments and/or simulations to evaluate design objective and constraint functions as a function of design variables. For example, in order to find the optimal airfoil shape for an aircraft wing, an engineer simulates the airflow around the wing for different shape variables (e.g., length, curvature, material, etc.). For many real-world problems, however, a single simulation can take many minutes, hours, or even days to complete. As a result, routine tasks such as design optimization, design space exploration, sensitivity analysis and "what-if" analysis become impossible since they require thousands or even millions of simulation evaluations. One way of alleviating this burden is by constructing approximation models, known as surrogate models, metamodels or emulators, that mimic the behavior of the simulation model as closely as possible while being computationally cheaper to evaluate. Surrogate models are constructed using a data-driven, bottom-up approach. The exact, inner working of the simulation code is not assumed to be known (or even understood), relying solely on the input-output behavior. A model is constructed based on modeling the response of the simulator to a limited number of intelligently chosen data points. This approach is also known as behavioral modeling or black-box modeling, though the terminology is not always consistent. When only a single design variable is involved, the process is known as curve fitting. Though using surrogate models in lieu of experiments and simulations in engineering design is more common, surrogate modeling may be used in many other areas of science where there are expensive experiments and/or function evaluations. == Goals == The scientific challenge of surrogate modeling is the generation of a surrogate that is as accurate as possible, using as few simulation evaluations as possible. The process comprises three major steps which may be interleaved iteratively: Sample selection (also known as sequential design, optimal experimental design (OED) or active learning) Construction of the surrogate model and optimizing the model parameters (i.e., bias-variance tradeoff) Appraisal of the accuracy of the surrogate. The accuracy of the surrogate depends on the number and location of samples (expensive experiments or simulations) in the design space. A systematic data representation during training can improve model scalability, thereby reducing the need for expensive simulations. Various design of experiments (DOE) techniques cater to different sources of errors, in particular, errors due to noise in the data or errors due to an improper surrogate model. == Types of surrogate models == Popular surrogate modeling approaches are: polynomial response surfaces; kriging; more generalized Bayesian approaches; gradient-enhanced kriging (GEK); radial basis function; support vector machines; space mapping; artificial neural networks and Bayesian networks. Other methods recently explored include Fourier surrogate modeling , random forests, convolutional neural networks, and generative adversarial networks. For some problems, the nature of the true function is not known a priori, and therefore it is not clear which surrogate model will be the most accurate one. In addition, there is no consensus on how to obtain the most reliable estimates of the accuracy of a given surrogate. Many other problems have known physics properties. In these cases, physics-based surrogates such as space-mapping based models are commonly used. == Invariance properties == Recently proposed comparison-based surrogate models (e.g., ranking support vector machines) for evolutionary algorithms, such as CMA-ES, allow preservation of some invariance properties of surrogate-assisted optimizers: Invariance with respect to monotonic transformations of the function (scaling) Invariance with respect to orthogonal transformations of the search space (rotation) == Applications == An important distinction can be made between two different applications of surrogate models: design optimization and design space approximation (also known as emulation). In surrogate model-based optimization, an initial surrogate is constructed using some of the available budgets of expensive experiments and/or simulations. The remaining experiments/simulations are run for designs which the surrogate model predicts may have promising performance. The process usually takes the form of the following search/update procedure. Initial sample selection (the experiments and/or simulations to be run) Construct surrogate model Search surrogate model (the model can be searched extensively, e.g., using a genetic algorithm, as it is cheap to evaluate) Run and update experiment/simulation at new location(s) found by search and add to sample Iterate steps 2 to 4 until out of time or design is "good enough" Depending on the type of surrogate used and the complexity of the problem, the process may converge on a local or global optimum, or perhaps none at all. In design space approximation, one is not interested in finding the optimal parameter vector, but rather in the global behavior of the system. Here the surrogate is tuned to mimic the underlying model as closely as needed over the complete design space. Such surrogates are a useful, cheap way to gain insight into the global behavior of the system. Optimization can still occur as a post-processing step, although with no update procedure (see above), the optimum found cannot be validated. == Surrogate modeling software == Surrogate Modeling Toolbox (SMT: https://github.com/SMTorg/smt) is a Python package that contains a collection of surrogate modeling methods, sampling techniques, and benchmarking functions. This package provides a library of surrogate models that is simple to use and facilitates the implementation of additional methods. SMT is different from existing surrogate modeling libraries because of its emphasis on derivatives, including training derivatives used for gradient-enhanced modeling, prediction derivatives, and derivatives with respect to the training data. It also includes new surrogate models that are not available elsewhere: kriging by partial-least squares reduction and energy-minimizing spline interpolation. Python library SAMBO Optimization supports sequential optimization with arbitrary models, with tree-based models and Gaussian process models built in. Surrogates.jl is a Julia packages which offers tools like random forests, radial basis methods and kriging. == Surrogate-Assisted Evolutionary Algorithms (SAEAs) == SAEAs are an advanced class of optimization techniques that integrate evolutionary algorithms (EAs) with surrogate models. In traditional EAs, evaluating the fitness of candidate solutions often requires computationally expensive simulations or experiments. SAEAs address this challenge by building a surrogate model, which is a computationally inexpensive approximation of the objective function or constraint functions. The surrogate model serves as a substitute for the actual evaluation process during the evolutionary search. It allows the algorithm to quickly estimate the fitness of new candidate solutions, thereby reducing the number of expensive evaluations needed. This significantly speeds up the optimization process, especially in cases where the objective function evaluations are time-consuming or resource-intensive. SAEAs typically involve three main steps: (1) building the surrogate model using a set of initial sampled data points, (2) performing the evolutionary search using the surrogate model to guide the selection, crossover, and mutation operations, and (3) periodically updating the surrogate model with new data points generated during the evolutionary process to improve its accuracy. By balancing exploration (searching new areas in the solution space) and exploitation (refining known promising areas), SAEAs can efficiently find high-quality solutions to complex optimization problems. They have been successfully applied in various fields, including engineering design, machine learning, and computational finance, where traditional optimization methods may struggle due to the high computational cost of fitness evaluations.
TSheets
TSheets was a web-based and mobile time tracking and employee scheduling app. The service was accessed via a web browser or a mobile app. TSheets was an alternative to a paper timesheet or punch cards. == History == Based in Eagle, Idaho, TSheets was co-founded in 2006 by CEO Matt Rissell and CTO Brandon Zehm. In 2008, TSheets released a native employee time tracking app for the iPhone. In 2012, TSheets released an integration with accounting and payroll software QuickBooks. In 2015, TSheets accepted $15 million in growth equity funding from Summit Partners, bought a building in Eagle, Idaho, and opened a second location in Sydney, Australia. On 5 December 2017, Intuit announced an agreement to acquire TSheets. The transaction was valued at approximately $340 million of cash and other consideration and closed on 11 January 2018. After the transaction closed, Time Capture became a new business unit within Intuit's Small Business and Self-Employed Group with Matt Rissell assuming the leader role reporting to Alex Chriss. TSheets's Eagle, Idaho site became an Intuit location.
Mean squared prediction error
In statistics the mean squared prediction error (MSPE), also known as mean squared error of the predictions, of a smoothing, curve fitting, or regression procedure is the expected value of the squared prediction errors (PE), the square difference between the fitted values implied by the predictive function g ^ {\displaystyle {\widehat {g}}} and the values of the (unobservable) true value g. It is an inverse measure of the explanatory power of g ^ , {\displaystyle {\widehat {g}},} and can be used in the process of cross-validation of an estimated model. Knowledge of g would be required in order to calculate the MSPE exactly; in practice, MSPE is estimated. == Formulation == If the smoothing or fitting procedure has projection matrix (i.e., hat matrix) L, which maps the observed values vector y {\displaystyle y} to predicted values vector y ^ = L y , {\displaystyle {\hat {y}}=Ly,} then PE and MSPE are formulated as: P E i = g ( x i ) − g ^ ( x i ) , {\displaystyle \operatorname {PE_{i}} =g(x_{i})-{\widehat {g}}(x_{i}),} MSPE = E [ PE i 2 ] = ∑ i = 1 n PE i 2 / n . {\displaystyle \operatorname {MSPE} =\operatorname {E} \left[\operatorname {PE} _{i}^{2}\right]=\sum _{i=1}^{n}\operatorname {PE} _{i}^{2}/n.} The MSPE can be decomposed into two terms: the squared bias (mean error) of the fitted values and the variance of the fitted values: MSPE = ME 2 + VAR , {\displaystyle \operatorname {MSPE} =\operatorname {ME} ^{2}+\operatorname {VAR} ,} ME = E [ g ^ ( x i ) − g ( x i ) ] {\displaystyle \operatorname {ME} =\operatorname {E} \left[{\widehat {g}}(x_{i})-g(x_{i})\right]} VAR = E [ ( g ^ ( x i ) − E [ g ( x i ) ] ) 2 ] . {\displaystyle \operatorname {VAR} =\operatorname {E} \left[\left({\widehat {g}}(x_{i})-\operatorname {E} \left[{g}(x_{i})\right]\right)^{2}\right].} The quantity SSPE=nMSPE is called sum squared prediction error. The root mean squared prediction error is the square root of MSPE: RMSPE=√MSPE. == Computation of MSPE over out-of-sample data == The mean squared prediction error can be computed exactly in two contexts. First, with a data sample of length n, the data analyst may run the regression over only q of the data points (with q < n), holding back the other n – q data points with the specific purpose of using them to compute the estimated model’s MSPE out of sample (i.e., not using data that were used in the model estimation process). Since the regression process is tailored to the q in-sample points, normally the in-sample MSPE will be smaller than the out-of-sample one computed over the n – q held-back points. If the increase in the MSPE out of sample compared to in sample is relatively slight, that results in the model being viewed favorably. And if two models are to be compared, the one with the lower MSPE over the n – q out-of-sample data points is viewed more favorably, regardless of the models’ relative in-sample performances. The out-of-sample MSPE in this context is exact for the out-of-sample data points that it was computed over, but is merely an estimate of the model’s MSPE for the mostly unobserved population from which the data were drawn. Second, as time goes on more data may become available to the data analyst, and then the MSPE can be computed over these new data. == Estimation of MSPE over the population == When the model has been estimated over all available data with none held back, the MSPE of the model over the entire population of mostly unobserved data can be estimated as follows. For the model y i = g ( x i ) + σ ε i {\displaystyle y_{i}=g(x_{i})+\sigma \varepsilon _{i}} where ε i ∼ N ( 0 , 1 ) {\displaystyle \varepsilon _{i}\sim {\mathcal {N}}(0,1)} , one may write n ⋅ MSPE ( L ) = g T ( I − L ) T ( I − L ) g + σ 2 tr [ L T L ] . {\displaystyle n\cdot \operatorname {MSPE} (L)=g^{\text{T}}(I-L)^{\text{T}}(I-L)g+\sigma ^{2}\operatorname {tr} \left[L^{\text{T}}L\right].} Using in-sample data values, the first term on the right side is equivalent to ∑ i = 1 n ( E [ g ( x i ) − g ^ ( x i ) ] ) 2 = E [ ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 ] − σ 2 tr [ ( I − L ) T ( I − L ) ] . {\displaystyle \sum _{i=1}^{n}\left(\operatorname {E} \left[g(x_{i})-{\widehat {g}}(x_{i})\right]\right)^{2}=\operatorname {E} \left[\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}\right]-\sigma ^{2}\operatorname {tr} \left[\left(I-L\right)^{T}\left(I-L\right)\right].} Thus, n ⋅ MSPE ( L ) = E [ ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 ] − σ 2 ( n − tr [ L ] ) . {\displaystyle n\cdot \operatorname {MSPE} (L)=\operatorname {E} \left[\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}\right]-\sigma ^{2}\left(n-\operatorname {tr} \left[L\right]\right).} If σ 2 {\displaystyle \sigma ^{2}} is known or well-estimated by σ ^ 2 {\displaystyle {\widehat {\sigma }}^{2}} , it becomes possible to estimate MSPE by n ⋅ M S P E ^ ( L ) = ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 − σ ^ 2 ( n − tr [ L ] ) . {\displaystyle n\cdot \operatorname {\widehat {MSPE}} (L)=\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}-{\widehat {\sigma }}^{2}\left(n-\operatorname {tr} \left[L\right]\right).} Colin Mallows advocated this method in the construction of his model selection statistic Cp, which is a normalized version of the estimated MSPE: C p = ∑ i = 1 n ( y i − g ^ ( x i ) ) 2 σ ^ 2 − n + 2 p . {\displaystyle C_{p}={\frac {\sum _{i=1}^{n}\left(y_{i}-{\widehat {g}}(x_{i})\right)^{2}}{{\widehat {\sigma }}^{2}}}-n+2p.} where p the number of estimated parameters p and σ ^ 2 {\displaystyle {\widehat {\sigma }}^{2}} is computed from the version of the model that includes all possible regressors. That concludes this proof.
Out-of-bag error
Out-of-bag (OOB) error, also called out-of-bag estimate, is a method of measuring the prediction error of random forests, boosted decision trees, and other machine learning models utilizing bootstrap aggregating (bagging). Bagging uses subsampling with replacement to create training samples for the model to learn from. OOB error is the mean prediction error on each training sample xi, using only the trees that did not have xi in their bootstrap sample. Bootstrap aggregating allows one to define an out-of-bag estimate of the prediction performance improvement by evaluating predictions on those observations that were not used in the building of the next base learner. == Out-of-bag dataset == When bootstrap aggregating is performed, two independent sets are created. One set, the bootstrap sample, is the data chosen to be "in-the-bag" by sampling with replacement. The out-of-bag set is all data not chosen in the sampling process. When this process is repeated, such as when building a random forest, many bootstrap samples and OOB sets are created. The OOB sets can be aggregated into one dataset, but each sample is only considered out-of-bag for the trees that do not include it in their bootstrap sample. The picture below shows that for each bag sampled, the data is separated into two groups. This example shows how bagging could be used in the context of diagnosing disease. A set of patients are the original dataset, but each model is trained only by the patients in its bag. The patients in each out-of-bag set can be used to test their respective models. The test would consider whether the model can accurately determine if the patient has the disease. == Calculating out-of-bag error == Since each out-of-bag set is not used to train the model, it is a good test for the performance of the model. The specific calculation of OOB error depends on the implementation of the model, but a general calculation is as follows. Find all models (or trees, in the case of a random forest) that are not trained by the OOB instance. Take the majority vote of these models' result for the OOB instance, compared to the true value of the OOB instance. Compile the OOB error for all instances in the OOB dataset. The bagging process can be customized to fit the needs of a model. To ensure an accurate model, the bootstrap training sample size should be close to that of the original set. Also, the number of iterations (trees) of the model (forest) should be considered to find the true OOB error. The OOB error will stabilize over many iterations so starting with a high number of iterations is a good idea. Shown in the example to the right, the OOB error can be found using the method above once the forest is set up. == Comparison to cross-validation == Out-of-bag error and cross-validation (CV) are different methods of measuring the error estimate of a machine learning model. Over many iterations, the two methods should produce a very similar error estimate. That is, once the OOB error stabilizes, it will converge to the cross-validation (specifically leave-one-out cross-validation) error. The advantage of the OOB method is that it requires less computation and allows one to test the model as it is being trained. == Accuracy and Consistency == Out-of-bag error is used frequently for error estimation within random forests but with the conclusion of a study done by Silke Janitza and Roman Hornung, out-of-bag error has shown to overestimate in settings that include an equal number of observations from all response classes (balanced samples), small sample sizes, a large number of predictor variables, small correlation between predictors, and weak effects.
Implicit blockmodeling
Implicit blockmodeling is an approach in blockmodeling, similar to a valued and homogeneity blockmodeling, where initially an additional normalization is used and then while specifying the parameter of the relevant link is replaced by the block maximum. This approach was first proposed by Batagelj and Ferligoj in 2000, and developed by Aleš Žiberna in 2007/08. Comparing with homogeneity, the implicit blockmodeling will perform similarly with max-regular equivalence, but slightly worse in other settings. It will perform worse than valued and homogeneity blockmodeling with a pre-specified blockmodel.
Instance (computer science)
In computer science, an instance or token (from metalogic and metamathematics) is a specific occurrence of a software element that is based on a type definition. When created, an occurrence is said to have been instantiated, and both the creation process and the result of creation are called instantiation. == Examples == Chat AI instance In chat-based AI systems, an assistant can be invoked across many independent conversation sessions (often called a thread), each with its own message history. A specific execution of the assistant over that session may be represented as a run (an execution on a thread). Class instance In object-oriented programming, an object created from a class type. Each instance of a class shares the class-defined structure and behavior but has its own identity and state. Procedural instance In some contexts (including Simula), each procedure call can be viewed as an instance of that procedure—an activation with its own parameters and local variables. Computer instance In cloud computing and virtualization, an instance commonly refers to a provisioned virtual machine or virtual server with an allocated combination of compute, memory, network, and storage resources. Polygonal model In computer graphics, a model may be instanced so it can be drawn multiple times with different transforms and parameters, improving performance by reusing shared geometry data. Program instance In a POSIX-oriented operating system, a running process is an instance of a program. It can be instantiated via system calls such as fork() and exec(). Each executing process is an instance of a program it has been instantiated from.
Vowpal Wabbit
Vowpal Wabbit (VW) is an open-source fast online interactive machine learning system library and program developed originally at Yahoo! Research, and currently at Microsoft Research. It was started and is led by John Langford. Vowpal Wabbit's interactive learning support is particularly notable including Contextual Bandits, Active Learning, and forms of guided Reinforcement Learning. Vowpal Wabbit provides an efficient scalable out-of-core implementation with support for a number of machine learning reductions, importance weighting, and a selection of different loss functions and optimization algorithms. == Notable features == The VW program supports: Multiple supervised (and semi-supervised) learning problems: Classification (both binary and multi-class) Regression Active learning (partially labeled data) for both regression and classification Multiple learning algorithms (model-types / representations) OLS regression Matrix factorization (sparse matrix SVD) Single layer neural net (with user specified hidden layer node count) Searn (Search and Learn) Latent Dirichlet Allocation (LDA) Stagewise polynomial approximation Recommend top-K out of N One-against-all (OAA) and cost-sensitive OAA reduction for multi-class Weighted all pairs Contextual-bandit (with multiple exploration/exploitation strategies) Multiple loss functions: squared error quantile hinge logistic poisson Multiple optimization algorithms Stochastic gradient descent (SGD) BFGS Conjugate gradient Regularization (L1 norm, L2 norm, & elastic net regularization) Flexible input - input features may be: Binary Numerical Categorical (via flexible feature-naming and the hash trick) Can deal with missing values/sparse-features Other features On the fly generation of feature interactions (quadratic and cubic) On the fly generation of N-grams with optional skips (useful for word/language data-sets) Automatic test-set holdout and early termination on multiple passes bootstrapping User settable online learning progress report + auditing of the model Hyperparameter optimization == Scalability == Vowpal wabbit has been used to learn a tera-feature (1012) data-set on 1000 nodes in one hour. Its scalability is aided by several factors: Out-of-core online learning: no need to load all data into memory The hashing trick: feature identities are converted to a weight index via a hash (uses 32-bit MurmurHash3) Exploiting multi-core CPUs: parsing of input and learning are done in separate threads. Compiled C++ code