#region License Information
/* HeuristicLab
* Copyright (C) 2002-2012 Heuristic and Evolutionary Algorithms Laboratory (HEAL)
*
* This file is part of HeuristicLab.
*
* HeuristicLab is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* HeuristicLab is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with HeuristicLab. If not, see .
*/
#endregion
using System;
using System.Collections.Generic;
using System.Linq;
using HeuristicLab.Common;
using HeuristicLab.Core;
using HeuristicLab.Persistence.Default.CompositeSerializers.Storable;
using HeuristicLab.Problems.DataAnalysis;
namespace HeuristicLab.Algorithms.DataAnalysis {
///
/// Represents a Gaussian process model.
///
[StorableClass]
[Item("GaussianProcessModel", "Represents a Gaussian process posterior.")]
public sealed class GaussianProcessModel : NamedItem, IGaussianProcessModel {
[Storable]
private double negativeLogLikelihood;
public double NegativeLogLikelihood {
get { return negativeLogLikelihood; }
}
[Storable]
private double[] hyperparameterGradients;
public double[] HyperparameterGradients {
get {
var copy = new double[hyperparameterGradients.Length];
Array.Copy(hyperparameterGradients, copy, copy.Length);
return copy;
}
}
[Storable]
private ICovarianceFunction covarianceFunction;
public ICovarianceFunction CovarianceFunction {
get { return covarianceFunction; }
}
[Storable]
private IMeanFunction meanFunction;
public IMeanFunction MeanFunction {
get { return meanFunction; }
}
[Storable]
private string targetVariable;
public string TargetVariable {
get { return targetVariable; }
}
[Storable]
private string[] allowedInputVariables;
public string[] AllowedInputVariables {
get { return allowedInputVariables; }
}
[Storable]
private double[] alpha;
[Storable]
private double sqrSigmaNoise;
public double SigmaNoise {
get { return Math.Sqrt(sqrSigmaNoise); }
}
[Storable]
private double[,] l;
[Storable]
private double[,] x;
[Storable]
private Scaling inputScaling;
[StorableConstructor]
private GaussianProcessModel(bool deserializing) : base(deserializing) { }
private GaussianProcessModel(GaussianProcessModel original, Cloner cloner)
: base(original, cloner) {
this.meanFunction = cloner.Clone(original.meanFunction);
this.covarianceFunction = cloner.Clone(original.covarianceFunction);
this.inputScaling = cloner.Clone(original.inputScaling);
this.negativeLogLikelihood = original.negativeLogLikelihood;
this.targetVariable = original.targetVariable;
this.sqrSigmaNoise = original.sqrSigmaNoise;
// shallow copies of arrays because they cannot be modified
this.allowedInputVariables = original.allowedInputVariables;
this.alpha = original.alpha;
this.l = original.l;
this.x = original.x;
}
public GaussianProcessModel(Dataset ds, string targetVariable, IEnumerable allowedInputVariables, IEnumerable rows,
IEnumerable hyp, IMeanFunction meanFunction, ICovarianceFunction covarianceFunction)
: base() {
this.name = ItemName;
this.description = ItemDescription;
this.meanFunction = (IMeanFunction)meanFunction.Clone();
this.covarianceFunction = (ICovarianceFunction)covarianceFunction.Clone();
this.targetVariable = targetVariable;
this.allowedInputVariables = allowedInputVariables.ToArray();
int nVariables = this.allowedInputVariables.Length;
this.meanFunction.SetParameter(hyp
.Take(this.meanFunction.GetNumberOfParameters(nVariables))
.ToArray());
this.covarianceFunction.SetParameter(hyp.Skip(this.meanFunction.GetNumberOfParameters(nVariables))
.Take(this.covarianceFunction.GetNumberOfParameters(nVariables))
.ToArray());
sqrSigmaNoise = Math.Exp(2.0 * hyp.Last());
CalculateModel(ds, rows);
}
private void CalculateModel(Dataset ds, IEnumerable rows) {
inputScaling = new Scaling(ds, allowedInputVariables, rows);
x = AlglibUtil.PrepareAndScaleInputMatrix(ds, allowedInputVariables, rows, inputScaling);
var y = ds.GetDoubleValues(targetVariable, rows);
int n = x.GetLength(0);
l = new double[n, n];
// calculate means and covariances
double[] m = meanFunction.GetMean(x);
for (int i = 0; i < n; i++) {
for (int j = i; j < n; j++) {
l[j, i] = covarianceFunction.GetCovariance(x, i, j) / sqrSigmaNoise;
if (j == i) l[j, i] += 1.0;
}
}
// cholesky decomposition
int info;
alglib.densesolverreport denseSolveRep;
var res = alglib.trfac.spdmatrixcholesky(ref l, n, false);
if (!res) throw new ArgumentException("Matrix is not positive semidefinite");
// calculate sum of diagonal elements for likelihood
double diagSum = Enumerable.Range(0, n).Select(i => Math.Log(l[i, i])).Sum();
// solve for alpha
double[] ym = y.Zip(m, (a, b) => a - b).ToArray();
alglib.spdmatrixcholeskysolve(l, n, false, ym, out info, out denseSolveRep, out alpha);
for (int i = 0; i < alpha.Length; i++)
alpha[i] = alpha[i] / sqrSigmaNoise;
negativeLogLikelihood = 0.5 * Util.ScalarProd(ym, alpha) + diagSum + (n / 2.0) * Math.Log(2.0 * Math.PI * sqrSigmaNoise);
// derivatives
int nAllowedVariables = x.GetLength(1);
alglib.matinvreport matInvRep;
double[,] lCopy = new double[l.GetLength(0), l.GetLength(1)];
Array.Copy(l, lCopy, lCopy.Length);
alglib.spdmatrixcholeskyinverse(ref lCopy, n, false, out info, out matInvRep);
if (info != 1) throw new ArgumentException("Can't invert matrix to calculate gradients.");
for (int i = 0; i < n; i++) {
for (int j = 0; j <= i; j++)
lCopy[i, j] = lCopy[i, j] / sqrSigmaNoise - alpha[i] * alpha[j];
}
double noiseGradient = sqrSigmaNoise * Enumerable.Range(0, n).Select(i => lCopy[i, i]).Sum();
double[] meanGradients = new double[meanFunction.GetNumberOfParameters(nAllowedVariables)];
for (int i = 0; i < meanGradients.Length; i++) {
var meanGrad = meanFunction.GetGradients(i, x);
meanGradients[i] = -Util.ScalarProd(meanGrad, alpha);
}
double[] covGradients = new double[covarianceFunction.GetNumberOfParameters(nAllowedVariables)];
if (covGradients.Length > 0) {
for (int i = 0; i < n; i++) {
for (int j = 0; j < i; j++) {
var g = covarianceFunction.GetGradient(x, i, j).ToArray();
for (int k = 0; k < covGradients.Length; k++) {
covGradients[k] += lCopy[i, j] * g[k];
}
}
var gDiag = covarianceFunction.GetGradient(x, i, i).ToArray();
for (int k = 0; k < covGradients.Length; k++) {
// diag
covGradients[k] += 0.5 * lCopy[i, i] * gDiag[k];
}
}
}
hyperparameterGradients =
meanGradients
.Concat(covGradients)
.Concat(new double[] { noiseGradient }).ToArray();
}
public override IDeepCloneable Clone(Cloner cloner) {
return new GaussianProcessModel(this, cloner);
}
#region IRegressionModel Members
public IEnumerable GetEstimatedValues(Dataset dataset, IEnumerable rows) {
return GetEstimatedValuesHelper(dataset, rows);
}
public GaussianProcessRegressionSolution CreateRegressionSolution(IRegressionProblemData problemData) {
return new GaussianProcessRegressionSolution(this, new RegressionProblemData(problemData));
}
IRegressionSolution IRegressionModel.CreateRegressionSolution(IRegressionProblemData problemData) {
return CreateRegressionSolution(problemData);
}
#endregion
private IEnumerable GetEstimatedValuesHelper(Dataset dataset, IEnumerable rows) {
var newX = AlglibUtil.PrepareAndScaleInputMatrix(dataset, allowedInputVariables, rows, inputScaling);
int newN = newX.GetLength(0);
int n = x.GetLength(0);
var Ks = new double[newN, n];
var ms = meanFunction.GetMean(newX);
for (int i = 0; i < newN; i++) {
for (int j = 0; j < n; j++) {
Ks[i, j] = covarianceFunction.GetCrossCovariance(x, newX, j, i);
}
}
return Enumerable.Range(0, newN)
.Select(i => ms[i] + Util.ScalarProd(Util.GetRow(Ks, i), alpha));
}
public IEnumerable GetEstimatedVariance(Dataset dataset, IEnumerable rows) {
var newX = AlglibUtil.PrepareAndScaleInputMatrix(dataset, allowedInputVariables, rows, inputScaling);
int newN = newX.GetLength(0);
int n = x.GetLength(0);
var kss = new double[newN];
double[,] sWKs = new double[n, newN];
// for stddev
for (int i = 0; i < newN; i++)
kss[i] = covarianceFunction.GetCovariance(newX, i, i);
for (int i = 0; i < newN; i++) {
for (int j = 0; j < n; j++) {
sWKs[j, i] = covarianceFunction.GetCrossCovariance(x, newX, j, i) / Math.Sqrt(sqrSigmaNoise);
}
}
// for stddev
alglib.ablas.rmatrixlefttrsm(n, newN, l, 0, 0, false, false, 0, ref sWKs, 0, 0);
for (int i = 0; i < newN; i++) {
var sumV = Util.ScalarProd(Util.GetCol(sWKs, i), Util.GetCol(sWKs, i));
kss[i] -= sumV;
if (kss[i] < 0) kss[i] = 0;
}
return kss;
}
}
}