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Gradient descent is a method for unconstrained mathematical optimization. It is a first-order iterative algorithm for minimizing a differentiable multivariate function.
The idea is to take repeated steps in the opposite direction of the gradient (or approximate gradient) of the function at the current point, because this is the direction of steepest descent. Conversely, stepping in the direction of the gradient will lead to a trajectory that maximizes that function; the procedure is then known as gradient ascent. It is particularly useful in machine learning for minimizing the cost or loss function. [1] Gradient descent should not be confused with local search algorithms, although both are iterative methods for optimization.
Gradient descent is generally attributed to Augustin-Louis Cauchy, who first suggested it in 1847. [2] Jacques Hadamard independently proposed a similar method in 1907. [3] [4] Its convergence properties for non-linear optimization problems were first studied by Haskell Curry in 1944, [5] with the method becoming increasingly well-studied and used in the following decades. [6] [7]
A simple extension of gradient descent, stochastic gradient descent, serves as the most basic algorithm used for training most deep networks today.
Gradient descent is based on the observation that if the multi-variable function is defined and differentiable in a neighborhood of a point , then decreases fastest if one goes from in the direction of the negative gradient of at . It follows that, if
for a small enough step size or learning rate , then . In other words, the term is subtracted from because we want to move against the gradient, toward the local minimum. With this observation in mind, one starts with a guess for a local minimum of , and considers the sequence such that
We have a monotonic sequence
so the sequence converges to the desired local minimum. Note that the value of the step size is allowed to change at every iteration.
It is possible to guarantee the convergence to a local minimum under certain assumptions on the function (for example, convex and Lipschitz) and particular choices of . Those include the sequence
as in the Barzilai-Borwein method, [8] [9] or a sequence satisfying the Wolfe conditions (which can be found by using line search). When the function is convex, all local minima are also global minima, so in this case gradient descent can converge to the global solution.
This process is illustrated in the adjacent picture. Here, is assumed to be defined on the plane, and that its graph has a bowl shape. The blue curves are the contour lines, that is, the regions on which the value of is constant. A red arrow originating at a point shows the direction of the negative gradient at that point. Note that the (negative) gradient at a point is orthogonal to the contour line going through that point. We see that gradient descent leads us to the bottom of the bowl, that is, to the point where the value of the function is minimal.
The basic intuition behind gradient descent can be illustrated by a hypothetical scenario. Persons are stuck in the mountains and are trying to get down (i.e., trying to find the global minimum). There is heavy fog such that visibility is extremely low. Therefore, the path down the mountain is not visible, so they must use local information to find the minimum. They can use the method of gradient descent, which involves looking at the steepness of the hill at their current position, then proceeding in the direction with the steepest descent (i.e., downhill). If they were trying to find the top of the mountain (i.e., the maximum), then they would proceed in the direction of steepest ascent (i.e., uphill). Using this method, they would eventually find their way down the mountain or possibly get stuck in some hole (i.e., local minimum or saddle point), like a mountain lake. However, assume also that the steepness of the hill is not immediately obvious with simple observation, but rather it requires a sophisticated instrument to measure, which the persons happen to have at the moment. It takes quite some time to measure the steepness of the hill with the instrument, thus they should minimize their use of the instrument if they wanted to get down the mountain before sunset. The difficulty then is choosing the frequency at which they should measure the steepness of the hill so not to go off track.
In this analogy, the persons represent the algorithm, and the path taken down the mountain represents the sequence of parameter settings that the algorithm will explore. The steepness of the hill represents the slope of the function at that point. The instrument used to measure steepness is differentiation. The direction they choose to travel in aligns with the gradient of the function at that point. The amount of time they travel before taking another measurement is the step size. If they step off a cliff in the fog they will have optimised their descent path.
Since using a step size that is too small would slow convergence, and a too large would lead to overshoot and divergence, finding a good setting of is an important practical problem. Philip Wolfe also advocated using "clever choices of the [descent] direction" in practice. [10] Whilst using a direction that deviates from the steepest descent direction may seem counter-intuitive, the idea is that the smaller slope may be compensated for by being sustained over a much longer distance.
To reason about this mathematically, consider a direction and step size and consider the more general update:
Finding good settings of and requires some thought. First of all, we would like the update direction to point downhill. Mathematically, letting denote the angle between and , this requires that To say more, we need more information about the objective function that we are optimising. Under the fairly weak assumption that is continuously differentiable, we may prove that: [11]
(1) |
This inequality implies that the amount by which we can be sure the function is decreased depends on a trade off between the two terms in square brackets. The first term in square brackets measures the angle between the descent direction and the negative gradient. The second term measures how quickly the gradient changes along the descent direction.
In principle inequality ( 1 ) could be optimized over and to choose an optimal step size and direction. The problem is that evaluating the second term in square brackets requires evaluating , and extra gradient evaluations are generally expensive and undesirable. Some ways around this problem are:
Usually by following one of the recipes above, convergence to a local minimum can be guaranteed. When the function is convex, all local minima are also global minima, so in this case gradient descent can converge to the global solution.
Gradient descent can be used to solve a system of linear equations
reformulated as a quadratic minimization problem. If the system matrix is real symmetric and positive-definite, an objective function is defined as the quadratic function, with minimization of
so that
For a general real matrix , linear least squares define
In traditional linear least squares for real and the Euclidean norm is used, in which case
The line search minimization, finding the locally optimal step size on every iteration, can be performed analytically for quadratic functions, and explicit formulas for the locally optimal are known. [6] [13]
For example, for real symmetric and positive-definite matrix , a simple algorithm can be as follows, [6]
To avoid multiplying by twice per iteration, we note that implies , which gives the traditional algorithm, [14]
The method is rarely used for solving linear equations, with the conjugate gradient method being one of the most popular alternatives. The number of gradient descent iterations is commonly proportional to the spectral condition number of the system matrix (the ratio of the maximum to minimum eigenvalues of ), while the convergence of conjugate gradient method is typically determined by a square root of the condition number, i.e., is much faster. Both methods can benefit from preconditioning, where gradient descent may require less assumptions on the preconditioner. [14]
Gradient descent can also be used to solve a system of nonlinear equations. Below is an example that shows how to use the gradient descent to solve for three unknown variables, x1, x2, and x3. This example shows one iteration of the gradient descent.
Consider the nonlinear system of equations
Let us introduce the associated function
where
One might now define the objective function
which we will attempt to minimize. As an initial guess, let us use
We know that
where the Jacobian matrix is given by
We calculate:
Thus
and
Now, a suitable must be found such that
This can be done with any of a variety of line search algorithms. One might also simply guess which gives
Evaluating the objective function at this value, yields
The decrease from to the next step's value of
is a sizable decrease in the objective function. Further steps would reduce its value further until an approximate solution to the system was found.
Gradient descent works in spaces of any number of dimensions, even in infinite-dimensional ones. In the latter case, the search space is typically a function space, and one calculates the Fréchet derivative of the functional to be minimized to determine the descent direction. [7]
That gradient descent works in any number of dimensions (finite number at least) can be seen as a consequence of the Cauchy-Schwarz inequality, i.e. the magnitude of the inner (dot) product of two vectors of any dimension is maximized when they are colinear. In the case of gradient descent, that would be when the vector of independent variable adjustments is proportional to the gradient vector of partial derivatives.
The gradient descent can take many iterations to compute a local minimum with a required accuracy, if the curvature in different directions is very different for the given function. For such functions, preconditioning, which changes the geometry of the space to shape the function level sets like concentric circles, cures the slow convergence. Constructing and applying preconditioning can be computationally expensive, however.
The gradient descent can be modified via momentums [15] (Nesterov, Polyak, [16] and Frank-Wolfe [17] ) and heavy-ball parameters (exponential moving averages [18] and positive-negative momentum [19] ). The main examples of such optimizers are Adam, DiffGrad, Yogi, AdaBelief, etc.
Methods based on Newton's method and inversion of the Hessian using conjugate gradient techniques can be better alternatives. [20] [21] Generally, such methods converge in fewer iterations, but the cost of each iteration is higher. An example is the BFGS method which consists in calculating on every step a matrix by which the gradient vector is multiplied to go into a "better" direction, combined with a more sophisticated line search algorithm, to find the "best" value of For extremely large problems, where the computer-memory issues dominate, a limited-memory method such as L-BFGS should be used instead of BFGS or the steepest descent.
While it is sometimes possible to substitute gradient descent for a local search algorithm, gradient descent is not in the same family: although it is an iterative method for local optimization, it relies on an objective function’s gradient rather than an explicit exploration of a solution space.
Gradient descent can be viewed as applying Euler's method for solving ordinary differential equations to a gradient flow. In turn, this equation may be derived as an optimal controller [22] for the control system with given in feedback form .
Gradient descent can converge to a local minimum and slow down in a neighborhood of a saddle point. Even for unconstrained quadratic minimization, gradient descent develops a zig-zag pattern of subsequent iterates as iterations progress, resulting in slow convergence. Multiple modifications of gradient descent have been proposed to address these deficiencies.
Yurii Nesterov has proposed [23] a simple modification that enables faster convergence for convex problems and has been since further generalized. For unconstrained smooth problems, the method is called the fast gradient method (FGM) or the accelerated gradient method (AGM). Specifically, if the differentiable function is convex and is Lipschitz, and it is not assumed that is strongly convex, then the error in the objective value generated at each step by the gradient descent method will be bounded by . Using the Nesterov acceleration technique, the error decreases at . [24] [25] It is known that the rate for the decrease of the cost function is optimal for first-order optimization methods. Nevertheless, there is the opportunity to improve the algorithm by reducing the constant factor. The optimized gradient method (OGM) [26] reduces that constant by a factor of two and is an optimal first-order method for large-scale problems. [27]
For constrained or non-smooth problems, Nesterov's FGM is called the fast proximal gradient method (FPGM), an acceleration of the proximal gradient method.
Trying to break the zig-zag pattern of gradient descent, the momentum or heavy ball method uses a momentum term in analogy to a heavy ball sliding on the surface of values of the function being minimized, [6] or to mass movement in Newtonian dynamics through a viscous medium in a conservative force field. [28] Gradient descent with momentum remembers the solution update at each iteration, and determines the next update as a linear combination of the gradient and the previous update. For unconstrained quadratic minimization, a theoretical convergence rate bound of the heavy ball method is asymptotically the same as that for the optimal conjugate gradient method. [6]
This technique is used in stochastic gradient descent and as an extension to the backpropagation algorithms used to train artificial neural networks. [29] [30] In the direction of updating, stochastic gradient descent adds a stochastic property. The weights can be used to calculate the derivatives.
Gradient descent can be extended to handle constraints by including a projection onto the set of constraints. This method is only feasible when the projection is efficiently computable on a computer. Under suitable assumptions, this method converges. This method is a specific case of the forward-backward algorithm for monotone inclusions (which includes convex programming and variational inequalities). [31]
Gradient descent is a special case of mirror descent using the squared Euclidean distance as the given Bregman divergence. [32]
The properties of gradient descent depend on the properties of the objective function and the variant of gradient descent used (for example, if a line search step is used). The assumptions made affect the convergence rate, and other properties, that can be proven for gradient descent. [33] For example, if the objective is assumed to be strongly convex and lipschitz smooth, then gradient descent converges linearly with a fixed step size. [1] Looser assumptions lead to either weaker convergence guarantees or require a more sophisticated step size selection. [33]
Quadratic programming (QP) is the process of solving certain mathematical optimization problems involving quadratic functions. Specifically, one seeks to optimize a multivariate quadratic function subject to linear constraints on the variables. Quadratic programming is a type of nonlinear programming.
Stochastic gradient descent is an iterative method for optimizing an objective function with suitable smoothness properties. It can be regarded as a stochastic approximation of gradient descent optimization, since it replaces the actual gradient by an estimate thereof. Especially in high-dimensional optimization problems this reduces the very high computational burden, achieving faster iterations in exchange for a lower convergence rate.
In calculus, Newton's method is an iterative method for finding the roots of a differentiable function , which are solutions to the equation . However, to optimize a twice-differentiable , our goal is to find the roots of . We can therefore use Newton's method on its derivative to find solutions to , also known as the critical points of . These solutions may be minima, maxima, or saddle points; see section "Several variables" in Critical point (mathematics) and also section "Geometric interpretation" in this article. This is relevant in optimization, which aims to find (global) minima of the function .
In mathematics, the conjugate gradient method is an algorithm for the numerical solution of particular systems of linear equations, namely those whose matrix is positive-semidefinite. The conjugate gradient method is often implemented as an iterative algorithm, applicable to sparse systems that are too large to be handled by a direct implementation or other direct methods such as the Cholesky decomposition. Large sparse systems often arise when numerically solving partial differential equations or optimization problems.
In optimization, line search is a basic iterative approach to find a local minimum of an objective function . It first finds a descent direction along which the objective function will be reduced, and then computes a step size that determines how far should move along that direction. The descent direction can be computed by various methods, such as gradient descent or quasi-Newton method. The step size can be determined either exactly or inexactly.
In (unconstrained) mathematical optimization, a backtracking line search is a line search method to determine the amount to move along a given search direction. Its use requires that the objective function is differentiable and that its gradient is known.
In numerical optimization, the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm is an iterative method for solving unconstrained nonlinear optimization problems. Like the related Davidon–Fletcher–Powell method, BFGS determines the descent direction by preconditioning the gradient with curvature information. It does so by gradually improving an approximation to the Hessian matrix of the loss function, obtained only from gradient evaluations via a generalized secant method.
The Frank–Wolfe algorithm is an iterative first-order optimization algorithm for constrained convex optimization. Also known as the conditional gradient method, reduced gradient algorithm and the convex combination algorithm, the method was originally proposed by Marguerite Frank and Philip Wolfe in 1956. In each iteration, the Frank–Wolfe algorithm considers a linear approximation of the objective function, and moves towards a minimizer of this linear function.
In mathematics, preconditioning is the application of a transformation, called the preconditioner, that conditions a given problem into a form that is more suitable for numerical solving methods. Preconditioning is typically related to reducing a condition number of the problem. The preconditioned problem is then usually solved by an iterative method.
Limited-memory BFGS is an optimization algorithm in the family of quasi-Newton methods that approximates the Broyden–Fletcher–Goldfarb–Shanno algorithm (BFGS) using a limited amount of computer memory. It is a popular algorithm for parameter estimation in machine learning. The algorithm's target problem is to minimize over unconstrained values of the real-vector where is a differentiable scalar function.
In numerical optimization, the nonlinear conjugate gradient method generalizes the conjugate gradient method to nonlinear optimization. For a quadratic function
Subgradient methods are convex optimization methods which use subderivatives. Originally developed by Naum Z. Shor and others in the 1960s and 1970s, subgradient methods are convergent when applied even to a non-differentiable objective function. When the objective function is differentiable, sub-gradient methods for unconstrained problems use the same search direction as the method of steepest descent.
Non-linear least squares is the form of least squares analysis used to fit a set of m observations with a model that is non-linear in n unknown parameters (m ≥ n). It is used in some forms of nonlinear regression. The basis of the method is to approximate the model by a linear one and to refine the parameters by successive iterations. There are many similarities to linear least squares, but also some significant differences. In economic theory, the non-linear least squares method is applied in (i) the probit regression, (ii) threshold regression, (iii) smooth regression, (iv) logistic link regression, (v) Box–Cox transformed regressors ().
In computer science, online machine learning is a method of machine learning in which data becomes available in a sequential order and is used to update the best predictor for future data at each step, as opposed to batch learning techniques which generate the best predictor by learning on the entire training data set at once. Online learning is a common technique used in areas of machine learning where it is computationally infeasible to train over the entire dataset, requiring the need of out-of-core algorithms. It is also used in situations where it is necessary for the algorithm to dynamically adapt to new patterns in the data, or when the data itself is generated as a function of time, e.g., prediction of prices in the financial international markets. Online learning algorithms may be prone to catastrophic interference, a problem that can be addressed by incremental learning approaches.
Gradient boosting is a machine learning technique based on boosting in a functional space, where the target is pseudo-residuals instead of residuals as in traditional boosting. It gives a prediction model in the form of an ensemble of weak prediction models, i.e., models that make very few assumptions about the data, which are typically simple decision trees. When a decision tree is the weak learner, the resulting algorithm is called gradient-boosted trees; it usually outperforms random forest. As with other boosting methods, a gradient-boosted trees model is built in stages, but it generalizes the other methods by allowing optimization of an arbitrary differentiable loss function.
Coordinate descent is an optimization algorithm that successively minimizes along coordinate directions to find the minimum of a function. At each iteration, the algorithm determines a coordinate or coordinate block via a coordinate selection rule, then exactly or inexactly minimizes over the corresponding coordinate hyperplane while fixing all other coordinates or coordinate blocks. A line search along the coordinate direction can be performed at the current iterate to determine the appropriate step size. Coordinate descent is applicable in both differentiable and derivative-free contexts.
Proximal gradientmethods for learning is an area of research in optimization and statistical learning theory which studies algorithms for a general class of convex regularization problems where the regularization penalty may not be differentiable. One such example is regularization of the form
In mathematical optimization, oracle complexity is a standard theoretical framework to study the computational requirements for solving classes of optimization problems. It is suitable for analyzing iterative algorithms which proceed by computing local information about the objective function at various points. The framework has been used to provide tight worst-case guarantees on the number of required iterations, for several important classes of optimization problems.
In mathematics, mirror descent is an iterative optimization algorithm for finding a local minimum of a differentiable function.
(Stochastic) variance reduction is an algorithmic approach to minimizing functions that can be decomposed into finite sums. By exploiting the finite sum structure, variance reduction techniques are able to achieve convergence rates that are impossible to achieve with methods that treat the objective as an infinite sum, as in the classical Stochastic approximation setting.