# Copyright (c) 2012, GPy authors (see AUTHORS.txt). # Licensed under the BSD 3-clause license (see LICENSE.txt) from .. import likelihoods from ..inference import optimization from ..util.linalg import jitchol from GPy.util.misc import opt_wrapper from parameterized import Parameterized import multiprocessing as mp import numpy as np from GPy.core.domains import POSITIVE, REAL from numpy.linalg.linalg import LinAlgError # import numdifftools as ndt class Model(Parameterized): _fail_count = 0 # Count of failed optimization steps (see objective) _allowed_failures = 10 # number of allowed failures def __init__(self): Parameterized.__init__(self) self.priors = None self.optimization_runs = [] self.sampling_runs = [] self.preferred_optimizer = 'scg' # self._set_params(self._get_params()) has been taken out as it should only be called on leaf nodes def log_likelihood(self): raise NotImplementedError, "this needs to be implemented to use the model class" def _log_likelihood_gradients(self): raise NotImplementedError, "this needs to be implemented to use the model class" def getstate(self): """ Get the current state of the class. Inherited from Parameterized, so add those parameters to the state :return: list of states from the model. """ return Parameterized.getstate(self) + \ [self.priors, self.optimization_runs, self.sampling_runs, self.preferred_optimizer] def setstate(self, state): """ set state from previous call to getstate call Parameterized with the rest of the state :param state: the state of the model. :type state: list as returned from getstate. """ self.preferred_optimizer = state.pop() self.sampling_runs = state.pop() self.optimization_runs = state.pop() self.priors = state.pop() Parameterized.setstate(self, state) def set_prior(self, regexp, what): """ Sets priors on the model parameters. Notes ----- Asserts that the prior is suitable for the constraint. If the wrong constraint is in place, an error is raised. If no constraint is in place, one is added (warning printed). For tied parameters, the prior will only be "counted" once, thus a prior object is only inserted on the first tied index :param regexp: regular expression of parameters on which priors need to be set. :type param: string, regexp, or integer array :param what: prior to set on parameter. :type what: GPy.core.Prior type """ if self.priors is None: self.priors = [None for i in range(self._get_params().size)] which = self.grep_param_names(regexp) # check tied situation tie_partial_matches = [tie for tie in self.tied_indices if (not set(tie).isdisjoint(set(which))) & (not set(tie) == set(which))] if len(tie_partial_matches): raise ValueError, "cannot place prior across partial ties" tie_matches = [tie for tie in self.tied_indices if set(which) == set(tie) ] if len(tie_matches) > 1: raise ValueError, "cannot place prior across multiple ties" elif len(tie_matches) == 1: which = which[:1] # just place a prior object on the first parameter # check constraints are okay if what.domain is POSITIVE: constrained_positive_indices = [i for i, t in zip(self.constrained_indices, self.constraints) if t.domain is POSITIVE] if len(constrained_positive_indices): constrained_positive_indices = np.hstack(constrained_positive_indices) else: constrained_positive_indices = np.zeros(shape=(0,)) bad_constraints = np.setdiff1d(self.all_constrained_indices(), constrained_positive_indices) assert not np.any(which[:, None] == bad_constraints), "constraint and prior incompatible" unconst = np.setdiff1d(which, constrained_positive_indices) if len(unconst): print "Warning: constraining parameters to be positive:" print '\n'.join([n for i, n in enumerate(self._get_param_names()) if i in unconst]) print '\n' self.constrain_positive(unconst) elif what.domain is REAL: assert not np.any(which[:, None] == self.all_constrained_indices()), "constraint and prior incompatible" else: raise ValueError, "prior not recognised" # store the prior in a local list for w in which: self.priors[w] = what def get_gradient(self, name, return_names=False): """ Get model gradient(s) by name. The name is applied as a regular expression and all parameters that match that regular expression are returned. :param name: the name of parameters required (as a regular expression). :type name: regular expression :param return_names: whether or not to return the names matched (default False) :type return_names: bool """ matches = self.grep_param_names(name) if len(matches): if return_names: return self._log_likelihood_gradients()[matches], np.asarray(self._get_param_names())[matches].tolist() else: return self._log_likelihood_gradients()[matches] else: raise AttributeError, "no parameter matches %s" % name def log_prior(self): """evaluate the prior""" if self.priors is not None: return np.sum([p.lnpdf(x) for p, x in zip(self.priors, self._get_params()) if p is not None]) else: return 0. def _log_prior_gradients(self): """evaluate the gradients of the priors""" if self.priors is None: return 0. x = self._get_params() ret = np.zeros(x.size) [np.put(ret, i, p.lnpdf_grad(xx)) for i, (p, xx) in enumerate(zip(self.priors, x)) if not p is None] return ret def _transform_gradients(self, g): x = self._get_params() for index, constraint in zip(self.constrained_indices, self.constraints): g[index] = g[index] * constraint.gradfactor(x[index]) [np.put(g, i, v) for i, v in [(t[0], np.sum(g[t])) for t in self.tied_indices]] if len(self.tied_indices) or len(self.fixed_indices): to_remove = np.hstack((self.fixed_indices + [t[1:] for t in self.tied_indices])) return np.delete(g, to_remove) else: return g def randomize(self): """ Randomize the model. Make this draw from the prior if one exists, else draw from N(0,1) """ # first take care of all parameters (from N(0,1)) x = self._get_params_transformed() x = np.random.randn(x.size) self._set_params_transformed(x) # now draw from prior where possible x = self._get_params() if self.priors is not None: [np.put(x, i, p.rvs(1)) for i, p in enumerate(self.priors) if not p is None] self._set_params(x) self._set_params_transformed(self._get_params_transformed()) # makes sure all of the tied parameters get the same init (since there's only one prior object...) def optimize_restarts(self, num_restarts=10, robust=False, verbose=True, parallel=False, num_processes=None, **kwargs): """ Perform random restarts of the model, and set the model to the best seen solution. If the robust flag is set, exceptions raised during optimizations will be handled silently. If _all_ runs fail, the model is reset to the existing parameter values. Notes ----- :param num_restarts: number of restarts to use (default 10) :type num_restarts: int :param robust: whether to handle exceptions silently or not (default False) :type robust: bool :param parallel: whether to run each restart as a separate process. It relies on the multiprocessing module. :type parallel: bool :param num_processes: number of workers in the multiprocessing pool :type numprocesses: int **kwargs are passed to the optimizer. They can be: :param max_f_eval: maximum number of function evaluations :type max_f_eval: int :param max_iters: maximum number of iterations :type max_iters: int :param messages: whether to display during optimisation :type messages: bool ..Note: If num_processes is None, the number of workes in the multiprocessing pool is automatically set to the number of processors on the current machine. """ initial_parameters = self._get_params_transformed() if parallel: try: jobs = [] pool = mp.Pool(processes=num_processes) for i in range(num_restarts): self.randomize() job = pool.apply_async(opt_wrapper, args=(self,), kwds=kwargs) jobs.append(job) pool.close() # signal that no more data coming in pool.join() # wait for all the tasks to complete except KeyboardInterrupt: print "Ctrl+c received, terminating and joining pool." pool.terminate() pool.join() for i in range(num_restarts): try: if not parallel: self.randomize() self.optimize(**kwargs) else: self.optimization_runs.append(jobs[i].get()) if verbose: print("Optimization restart {0}/{1}, f = {2}".format(i + 1, num_restarts, self.optimization_runs[-1].f_opt)) except Exception as e: if robust: print("Warning - optimization restart {0}/{1} failed".format(i + 1, num_restarts)) else: raise e if len(self.optimization_runs): i = np.argmin([o.f_opt for o in self.optimization_runs]) self._set_params_transformed(self.optimization_runs[i].x_opt) else: self._set_params_transformed(initial_parameters) def ensure_default_constraints(self): """ Ensure that any variables which should clearly be positive have been constrained somehow. The method performs a regular expression search on parameter names looking for the terms 'variance', 'lengthscale', 'precision' and 'kappa'. If any of these terms are present in the name the parameter is constrained positive. """ positive_strings = ['variance', 'lengthscale', 'precision', 'kappa'] # param_names = self._get_param_names() currently_constrained = self.all_constrained_indices() to_make_positive = [] for s in positive_strings: for i in self.grep_param_names(".*" + s): if not (i in currently_constrained): to_make_positive.append(i) if len(to_make_positive): self.constrain_positive(np.asarray(to_make_positive)) def objective_function(self, x): """ The objective function passed to the optimizer. It combines the likelihood and the priors. Failures are handled robustly. The algorithm will try several times to return the objective, and will raise the original exception if it the objective cannot be computed. :param x: the parameters of the model. :parameter type: np.array """ try: self._set_params_transformed(x) self._fail_count = 0 except (LinAlgError, ZeroDivisionError, ValueError) as e: if self._fail_count >= self._allowed_failures: raise e self._fail_count += 1 return np.inf return -self.log_likelihood() - self.log_prior() def objective_function_gradients(self, x): """ Gets the gradients from the likelihood and the priors. Failures are handled robustly. The algorithm will try several times to return the gradients, and will raise the original exception if it the objective cannot be computed. :param x: the parameters of the model. :parameter type: np.array """ try: self._set_params_transformed(x) obj_grads = -self._transform_gradients(self._log_likelihood_gradients() + self._log_prior_gradients()) self._fail_count = 0 except (LinAlgError, ZeroDivisionError, ValueError) as e: if self._fail_count >= self._allowed_failures: raise e self._fail_count += 1 obj_grads = np.clip(-self._transform_gradients(self._log_likelihood_gradients() + self._log_prior_gradients()), -1e100, 1e100) return obj_grads def objective_and_gradients(self, x): """ Compute the objective function of the model and the gradient of the model at the point given by x. :param x: the point at which gradients are to be computed. :type np.array: """ try: self._set_params_transformed(x) obj_f = -self.log_likelihood() - self.log_prior() self._fail_count = 0 obj_grads = -self._transform_gradients(self._log_likelihood_gradients() + self._log_prior_gradients()) except (LinAlgError, ZeroDivisionError, ValueError) as e: if self._fail_count >= self._allowed_failures: raise e self._fail_count += 1 obj_f = np.inf obj_grads = np.clip(-self._transform_gradients(self._log_likelihood_gradients() + self._log_prior_gradients()), -1e100, 1e100) return obj_f, obj_grads def optimize(self, optimizer=None, start=None, **kwargs): """ Optimize the model using self.log_likelihood and self.log_likelihood_gradient, as well as self.priors. kwargs are passed to the optimizer. They can be: :param max_f_eval: maximum number of function evaluations :type max_f_eval: int :messages: whether to display during optimisation :type messages: bool :param optimzer: which optimizer to use (defaults to self.preferred optimizer) :type optimzer: string TODO: valid strings? """ if optimizer is None: optimizer = self.preferred_optimizer if start == None: start = self._get_params_transformed() optimizer = optimization.get_optimizer(optimizer) opt = optimizer(start, model=self, **kwargs) opt.run(f_fp=self.objective_and_gradients, f=self.objective_function, fp=self.objective_function_gradients) self.optimization_runs.append(opt) self._set_params_transformed(opt.x_opt) def optimize_SGD(self, momentum=0.1, learning_rate=0.01, iterations=20, **kwargs): # assert self.Y.shape[1] > 1, "SGD only works with D > 1" sgd = SGD.StochasticGD(self, iterations, learning_rate, momentum, **kwargs) # @UndefinedVariable sgd.run() self.optimization_runs.append(sgd) def Laplace_covariance(self): """return the covariance matrix of a Laplace approximation at the current (stationary) point.""" # TODO add in the prior contributions for MAP estimation # TODO fix the hessian for tied, constrained and fixed components if hasattr(self, 'log_likelihood_hessian'): A = -self.log_likelihood_hessian() else: print "numerically calculating Hessian. please be patient!" x = self._get_params() def f(x): self._set_params(x) return self.log_likelihood() h = ndt.Hessian(f) # @UndefinedVariable A = -h(x) self._set_params(x) # check for almost zero components on the diagonal which screw up the cholesky aa = np.nonzero((np.diag(A) < 1e-6) & (np.diag(A) > 0.))[0] A[aa, aa] = 0. return A def Laplace_evidence(self): """Returns an estiamte of the model evidence based on the Laplace approximation. Uses a numerical estimate of the Hessian if none is available analytically.""" A = self.Laplace_covariance() try: hld = np.sum(np.log(np.diag(jitchol(A)[0]))) except: return np.nan return 0.5 * self._get_params().size * np.log(2 * np.pi) + self.log_likelihood() - hld def __str__(self, names=None): if names is None: names = self._get_print_names() s = Parameterized.__str__(self, names=names).split('\n') # add priors to the string if self.priors is not None: strs = [str(p) if p is not None else '' for p in self.priors] else: strs = [''] * len(self._get_param_names()) name_indices = self.grep_param_names("|".join(names)) strs = np.array(strs)[name_indices] width = np.array(max([len(p) for p in strs] + [5])) + 4 log_like = self.log_likelihood() log_prior = self.log_prior() obj_funct = '\nLog-likelihood: {0:.3e}'.format(log_like) if len(''.join(strs)) != 0: obj_funct += ', Log prior: {0:.3e}, LL+prior = {0:.3e}'.format(log_prior, log_like + log_prior) obj_funct += '\n\n' s[0] = obj_funct + s[0] s[0] += "|{h:^{col}}".format(h='prior', col=width) s[1] += '-' * (width + 1) for p in range(2, len(strs) + 2): s[p] += '|{prior:^{width}}'.format(prior=strs[p - 2], width=width) return '\n'.join(s) def checkgrad(self, target_param=None, verbose=False, step=1e-6, tolerance=1e-3): """ Check the gradient of the ,odel by comparing to a numerical estimate. If the verbose flag is passed, invividual components are tested (and printed) :param verbose: If True, print a "full" checking of each parameter :type verbose: bool :param step: The size of the step around which to linearise the objective :type step: float (default 1e-6) :param tolerance: the tolerance allowed (see note) :type tolerance: float (default 1e-3) Note:- The gradient is considered correct if the ratio of the analytical and numerical gradients is within of unity. """ x = self._get_params_transformed().copy() if not verbose: # just check the global ratio dx = step * np.sign(np.random.uniform(-1, 1, x.size)) # evaulate around the point x f1, g1 = self.objective_and_gradients(x + dx) f2, g2 = self.objective_and_gradients(x - dx) gradient = self.objective_function_gradients(x) numerical_gradient = (f1 - f2) / (2 * dx) global_ratio = (f1 - f2) / (2 * np.dot(dx, gradient)) return (np.abs(1. - global_ratio) < tolerance) or (np.abs(gradient - numerical_gradient).mean() - 1) < tolerance else: # check the gradient of each parameter individually, and do some pretty printing try: names = self._get_param_names_transformed() except NotImplementedError: names = ['Variable %i' % i for i in range(len(x))] # Prepare for pretty-printing header = ['Name', 'Ratio', 'Difference', 'Analytical', 'Numerical'] max_names = max([len(names[i]) for i in range(len(names))] + [len(header[0])]) float_len = 10 cols = [max_names] cols.extend([max(float_len, len(header[i])) for i in range(1, len(header))]) cols = np.array(cols) + 5 header_string = ["{h:^{col}}".format(h=header[i], col=cols[i]) for i in range(len(cols))] header_string = map(lambda x: '|'.join(x), [header_string]) separator = '-' * len(header_string[0]) print '\n'.join([header_string[0], separator]) if target_param is None: param_list = range(len(x)) else: param_list = self.grep_param_names(target_param, transformed=True, search=True) if not np.any(param_list): print "No free parameters to check" return for i in param_list: xx = x.copy() xx[i] += step f1, g1 = self.objective_and_gradients(xx) xx[i] -= 2.*step f2, g2 = self.objective_and_gradients(xx) gradient = self.objective_function_gradients(x)[i] numerical_gradient = (f1 - f2) / (2 * step) ratio = (f1 - f2) / (2 * step * gradient) difference = np.abs((f1 - f2) / 2 / step - gradient) if (np.abs(1. - ratio) < tolerance) or np.abs(difference) < tolerance: formatted_name = "\033[92m {0} \033[0m".format(names[i]) else: formatted_name = "\033[91m {0} \033[0m".format(names[i]) r = '%.6f' % float(ratio) d = '%.6f' % float(difference) g = '%.6f' % gradient ng = '%.6f' % float(numerical_gradient) grad_string = "{0:^{c0}}|{1:^{c1}}|{2:^{c2}}|{3:^{c3}}|{4:^{c4}}".format(formatted_name, r, d, g, ng, c0=cols[0] + 9, c1=cols[1], c2=cols[2], c3=cols[3], c4=cols[4]) print grad_string def input_sensitivity(self): """ return an array describing the sesitivity of the model to each input NB. Right now, we're basing this on the lengthscales (or variances) of the kernel. TODO: proper sensitivity analysis where we integrate across the model inputs and evaluate the effect on the variance of the model output. """ if not hasattr(self, 'kern'): raise ValueError, "this model has no kernel" k = [p for p in self.kern.parts if p.name in ['rbf', 'linear', 'rbf_inv']] if (not len(k) == 1) or (not k[0].ARD): raise ValueError, "cannot determine sensitivity for this kernel" k = k[0] if k.name == 'rbf': return 1. / k.lengthscale elif k.name == 'rbf_inv': return k.inv_lengthscale elif k.name == 'linear': return k.variances def pseudo_EM(self, epsilon=.1, **kwargs): """ TODO: Should this not bein the GP class? EM - like algorithm for Expectation Propagation and Laplace approximation kwargs are passed to the optimize function. They can be: :epsilon: convergence criterion :max_f_eval: maximum number of function evaluations :messages: whether to display during optimisation :param optimzer: whice optimizer to use (defaults to self.preferred optimizer) :type optimzer: string TODO: valid strings? """ assert isinstance(self.likelihood, likelihoods.EP), "pseudo_EM is only available for EP likelihoods" ll_change = epsilon + 1. iteration = 0 last_ll = -np.inf convergence = False alpha = 0 stop = False while not stop: last_approximation = self.likelihood.copy() last_params = self._get_params() self.update_likelihood_approximation() new_ll = self.log_likelihood() ll_change = new_ll - last_ll if ll_change < 0: self.likelihood = last_approximation # restore previous likelihood approximation self._set_params(last_params) # restore model parameters print "Log-likelihood decrement: %s \nLast likelihood update discarded." % ll_change stop = True else: self.optimize(**kwargs) last_ll = self.log_likelihood() if ll_change < epsilon: stop = True iteration += 1 if stop: print "%s iterations." % iteration self.update_likelihood_approximation()