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bayesoptGPML_v5.m
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bayesoptGPML_v5.m
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function [minsample,minvalue,botrace] = bayesoptGPML_v5(Obj,opt, N0, y_s, isGBO)
% ms - best parameter setting found
% mv - best function value for that setting L(ms)
% Trace - Trace of all settings tried, their function values, and constraint values.
warning('off')
% Check options for minimum level of validity
check_opts(opt);
% Are we doing CBO?
if isfield(opt,'do_cbo') && opt.do_cbo,
DO_CBO = true;
else
DO_CBO = false;
con_values = []; % Dummy value, won't actually be used
end
if isfield(opt,'optimize_ei') && opt.optimize_ei,
OPT_EI = true;
else
OPT_EI = false;
end
if isfield(opt,'ei_burnin'),
EI_BURN = opt.ei_burnin;
else
EI_BURN = 5;
end
if isfield(opt,'paecordallel_jobs'),
PAR_JOBS = opt.parallel_jobs;
else
PAR_JOBS = 1;
end
if isfield(opt,'parallel_mc_iters'),
MC_ITERS = opt.parallel_mc_iters;
else
MC_ITERS = 5;
end
% Draw initial candidate grid from a Sobol sequence
if isfield(opt,'grid')
hyper_grid = scale_point(opt.grid,opt.mins,opt.maxes);
opt.grid_size = size(hyper_grid,1);
else
sobol = sobolset(opt.dims);
hyper_grid = sobol(1:opt.grid_size,:); %creates random values from sobolset in [0,1]
hyper_grid_record = hyper_grid;%sobol(1:200,:);
if isfield(opt,'filter_func'), % If the user wants to filter out some candidates
hyper_grid = scale_point(opt.filter_func(unscale_point(hyper_grid,opt.mins,opt.maxes)),opt.mins,opt.maxes);
end
end
incomplete = logical(ones(size(hyper_grid,1),1));
% Check for existing trace
if isfield(opt,'resume_trace') && opt.resume_trace && (exist(opt.trace_file,'file') || isfield(opt, 'resume_trace_data'))
% load(opt.trace_file);
botrace=opt.resume_trace_data;
% so initial data needs to be scaled between [0,1] to be in consistent with the code. At the end the unscaled samples are collected as the trace nad final resuts.
samples = scale_point(botrace.samples,opt.mins,opt.maxes);
values = botrace.values;
times = botrace.times;
if ~isfield(botrace, 'post_mus')
post_mus=zeros(size(botrace.values));
post_sigma2s=zeros(size(botrace.values));
else
post_mus=botrace.post_mus;
post_sigma2s=botrace.post_sigma2s;
end
if DO_CBO
con_values = botrace.con_values;
end
clear botrace
else
samples = [];
values = [];
con_values = [];
times = [];
if isfield(opt,'initial_points')
%samples = opt.initial_points;
for i = 1:size(opt.initial_points,1)
%fprintf('Running initial point #%d...\n',i);
init_pt = opt.initial_points(i,:);
sinit_pt = scale_point(init_pt,opt.mins,opt.maxes);
if ~DO_CBO,
vali = Obj(init_pt);
else
[vali,coni] = Obj(init_pt);
end
samples = [samples;sinit_pt];
values = [values;vali];
if DO_CBO,
con_values = [con_values;coni];
end
end
end
init = floor(rand(1,2)*opt.grid_size);
%fprintf('Running first point...\n');
% Get values for the first two samples (no point using a GP yet)
pt1 = unscale_point(hyper_grid(init(1),:),opt.mins,opt.maxes);
if ~DO_CBO,
val1 = Obj(pt1); % First sample
else
[val1,con1] = Obj(pt1);
end
%fprintf('Running second point...\n');
pt2 = unscale_point(hyper_grid(init(2),:),opt.mins,opt.maxes);
if ~DO_CBO,
val2 = Obj(pt2); % Second sample
else
[val2,con2] = Obj(pt2);
end
incomplete(init) = false;
samples = [samples;hyper_grid(init,:)];
values = [values;val1;val2];
if DO_CBO,
con_values = [con_values;con1;con2];
end
% Remove first two samples from grid
hyper_grid = hyper_grid(incomplete,:);
incomplete = logical(ones(size(hyper_grid,1),1));
end
% Main BO loop
AQ_vals=[];
i_start = length(values) - 2 + 1;
i=i_start;
N_G2=0;
surrogate=false;
G2_trigger_counter=0;
post_mus_record=[];
post_sigma2s_record=[];
botrace.hyper_grid_record=unscale_point(hyper_grid_record,opt.mins,opt.maxes);
hyp_GP_mean=[];
hyp_GP_cov=[];
hyp_GP_lik=[];
GP_hypers_mean_record=[];
GP_hypers_cov_record=[];
GP_hypers_lik_record=[];
while i <opt.max_iters-2+1,
hidx = -1;
% samples and hyper_grid should be scaled to [0,1] but hyper_cand is unscaled already
[hyper_cand,hidx,aq_val, post_mu, post_sigma2, hyp_GP] = get_next_cand(samples,values, hyper_grid, opt ,DO_CBO,con_values,OPT_EI,EI_BURN, N0);
AQ_vals=[AQ_vals;aq_val];
% Evaluate the candidate with the highest EI to get the actual function value, and add this function value and the candidate to our set.
tic;
if isGBO
eta1=1;
eta2=0.2;
% fprintf('post_sigma2(hidx)= %d \n', post_sigma2(hidx));
% fprintf('aq_val/max(AQ_vals)= %d \n', aq_val/max(AQ_vals));
% estimate surrogate uncertainty sigma_s
SE=0;
for i_s=1:length(y_s)
SE=SE+(y_s(i_s)-values(i_s))^2;
end
sigma_s=sqrt(SE/length(y_s));
if surrogate==false && post_sigma2(hidx)/sigma_s>eta1 && G2_trigger_counter<20
G2_trigger_counter=G2_trigger_counter+1;
fprintf('G2_trigger_counter=%d \n',G2_trigger_counter);
% if aq_val>max(AQ_vals)*eta
surrogate=true; %switch to use surrogate G2 for objective
opt.max_iters=opt.max_iters+1;
counter_deadG2_trial=0; %to switch if for consecutive iterations on surrogate G2 we do not satisfy the improvement condition
elseif surrogate==true
if aq_val>max(AQ_vals)*eta2 && N_G2_tmp<30
opt.max_iters=opt.max_iters+1;
counter_deadG2_trial=0;
elseif counter_deadG2_trial<2 && N_G2_tmp<30 %stop if two consecutive poor improvement
counter_deadG2_trial =counter_deadG2_trial+1;
opt.max_iters=opt.max_iters+1;
else
surrogate=false; %switch back to real plant
%get optimum gains of BO with surrogate
[~,idx_tmp]=min(values(end-N_G2_tmp+1:end));
sample_tmp=samples(end-N_G2_tmp+1:end,:);
sample_tmp=sample_tmp(idx_tmp,:);
%measure performance at the optimum gains of BO with surrogate
[value_tmp,~] = Obj(unscale_point(sample_tmp,opt.mins,opt.maxes), surrogate);
% remove surrogate effect so far and add last data
times = [times(1:end-N_G2_tmp),0];
samples = [samples(1:end-N_G2_tmp,:);sample_tmp];
values = [values(1:end-N_G2_tmp);value_tmp];
post_mus = [post_mus(1:end-N_G2_tmp);nan];
post_sigma2s=[post_sigma2s(1:end-N_G2_tmp);nan];
AQ_vals=AQ_vals(1:end-N_G2_tmp);
% Remove closest point on the grid to this candidate from the grid (I use the incomplete vector like this because I will use this vector for other purposes in the future.)
[~,hidx_tmp]=min(vecnorm(hyper_grid-sample_tmp,2,2));
incomplete(hidx_tmp) = false;
hyper_grid = hyper_grid(incomplete,:);
incomplete = logical(ones(size(hyper_grid,1),1));
botrace.post_mus=post_mus;
botrace.post_sigma2s=post_sigma2s;
botrace.samples = unscale_point(samples,opt.mins,opt.maxes);
botrace.values = values;
botrace.times = times;
if DO_CBO,
botrace.con_values = con_values;
end
if opt.save_trace
save(opt.trace_file,'botrace');
end
i=i+1;
%TODO pay attention may refine code to remove continue
continue
end
end
[value,N_G2_tmp,y_s] = Obj(hyper_cand, surrogate);
else
[value] = Obj(hyper_cand);
end
times(end+1) = toc;
samples = [samples;scale_point(hyper_cand,opt.mins,opt.maxes)];
values(end+1,1) = value;
post_mus(end+1,1) = post_mu(hidx); %keep the posterior mean where EI is maximum
hyp_GP_mean=[hyp_GP_mean; hyp_GP.mean'];
hyp_GP_cov=[hyp_GP_cov; hyp_GP.cov'];
hyp_GP_lik=[hyp_GP_lik; hyp_GP.lik'];
post_sigma2s(end+1,1)=post_sigma2(hidx);
% keep last GP model evaluated at records hyper grid
[post_mu_record,post_sigma2_record,GP_hypers_record,GP_posterior_record] = get_posterior(samples(1:end-1,:),values(1:end-1),hyper_grid_record,opt,N0);
post_mus_record=[post_mus_record,post_mu_record];
post_sigma2s_record=[post_sigma2s_record,post_sigma2_record];
GP_hypers_mean_record=[GP_hypers_mean_record,GP_hypers_record.mean];
GP_hypers_cov_record=[GP_hypers_cov_record,GP_hypers_record.cov];
GP_hypers_lik_record=[GP_hypers_lik_record,GP_hypers_record.lik];
% Remove this candidate from the grid (I use the incomplete vector like this because I will use this vector for other purposes in the future.)
if hidx >= 0,
incomplete(hidx) = false;
hyper_grid = hyper_grid(incomplete,:);
incomplete = logical(ones(size(hyper_grid,1),1));
end
botrace.post_mus=post_mus;
botrace.post_sigma2s=post_sigma2s;
botrace.post_mus=post_mus;
botrace.post_sigma2s=post_sigma2s;
botrace.samples = unscale_point(samples,opt.mins,opt.maxes);
botrace.values = values;
botrace.times = times;
botrace.post_mus_record=post_mus_record;
botrace.post_sigma2s_record=post_sigma2s_record;
botrace.GP_hypers_mean_record=GP_hypers_mean_record;
botrace.GP_hypers_cov_record=GP_hypers_cov_record;
botrace.GP_hypers_lik_record=GP_hypers_lik_record;
botrace.hyp_GP_lik=hyp_GP_lik;
botrace.hyp_GP_cov=hyp_GP_cov;
botrace.hyp_GP_mean=hyp_GP_mean;
botrace.GP_posterior_record=GP_posterior_record;
botrace.AQ_vals=AQ_vals;
if DO_CBO,
botrace.con_values = con_values;
end
if opt.save_trace
save(opt.trace_file,'botrace');
end
i=i+1;
end
% Get minvalue and minsample
if DO_CBO,
which_feas = all(bsxfun(@le,con_values,opt.lt_const),2);
[mv,mi] = min(values(which_feas));
minvalue = mv;
fsamples = samples(which_feas,:);
minsample = unscale_point(fsamples(mi,:),opt.mins,opt.maxes);
else
[mv,mi] = min(values);
minvalue = mv;
minsample = unscale_point(samples(mi,:),opt.mins,opt.maxes);
end
function [hyper_cand,hidx,aq_val, mu, sigma2, ei_hyp] = get_next_cand(samples,values,hyper_grid,opt, DO_CBO,con_values,OPT_EI,EI_BURN, N0)
% Get posterior means and variances for all points on the grid.
[mu,sigma2,ei_hyp] = get_posterior(samples,values,hyper_grid,opt,N0);
% Compute EI for all points in the grid, and find the maximum.
if ~DO_CBO,
best = min(values);
else
which_feas = all(bsxfun(@le,con_values,opt.lt_const),2);
best = min(values(which_feas));
if isempty(best),
best = max(values)+999;
end
end
% given posterior mu and sigma on grid_set points, compute EI taken
% best sample (at the sampled point(among N0 data or taken by acquisition function) with minimum value(cost))
ei = compute_ei(best,mu,sigma2);
% ei = compute_UCB(mu,sigma2);
hyps = {};
ys = {};
hyps{1} = ei_hyp;
ys{1} = values;
if DO_CBO,
prFeas = ones(length(ei),1);
for k = 1:length(opt.lt_const),
[mu_con,sigma2_con,con_hyp] = get_posterior(samples,con_values(:,k),hyper_grid,opt,N0);
prFeas = prFeas.*normcdf(repmat(opt.lt_const(k),length(mu_con),1),mu_con,sqrt(sigma2_con));
hyps{k+1} = con_hyp;
ys{k+1} = con_values(:,k);
end
ei = prFeas.*ei;
end
if OPT_EI && length(values)>EI_BURN,
hg_star = zeros(size(hyper_grid));
if ~DO_CBO,
parfor k = 1:length(hyper_grid),
z = hyper_grid(k,:);
zstar = optimize_ei(z,samples,values,best,hyps{1},opt);
hg_star(k,:) = max(zstar,0);
end
else
parfor k = 1:length(hyper_grid),
z = hyper_grid(k,:);
zstar = optimize_eic(z,samples,ys,best,hyps,opt);
hg_star(k,:) = max(zstar,0);
end
end
[mu,sigma2,ei_hyp] = get_posterior(samples,values,hg_star,opt,N0);
ei = compute_ei(best,mu,sigma2);
if DO_CBO,
prFeas = ones(length(ei),1);
for k = 1:length(opt.lt_const),
[mu_con,sigma2_con,con_hyp] = get_posterior(samples,con_values(:,k),hg_star,opt,N0);
prFeas = prFeas.*normcdf(repmat(opt.lt_const(k),length(mu_con),1),mu_con,sqrt(sigma2_con));
end
ei = prFeas.*ei;
end
[mei,meidx] = max(ei);
hyper_cand = unscale_point(hg_star(meidx,:),opt.mins,opt.maxes);
hidx = -1;
else
% find where we have the maximum EI on our grid_set enquiry
% data on posterior
[mei,meidx] = max(ei);
% get location(x) on the GP posterior with maximum EI
hyper_cand = unscale_point(hyper_grid(meidx,:),opt.mins,opt.maxes);
hidx = meidx;
end
% maximum EI acquired at hyper_cand
aq_val = mei;
function [mu,sigma2,hyp,post] = get_posterior(X,y,x_hats,opt,N0)
meanfunc = opt.meanfunc;
covfunc = opt.covfunc;
if isfield(opt,'num_mean_hypers')
n_mh = opt.num_mean_hypers;
else
n_mh = num_hypers(meanfunc{1},opt);
end
if isfield(opt,'num_cov_hypers')
n_ch = opt.num_cov_hypers;
else
n_ch = num_hypers(covfunc{1},opt);
end
% calculate hyp: the optimum hyperparameters of GP posterior
% if size(X,1)==N0
hyp = [];
hyp.mean = zeros(n_mh,1);
hyp.cov = zeros(n_ch,1);
hyp.lik = log(0.1);
hyp = minimize(hyp,@gp,-100,@infExact,meanfunc,covfunc,@likGauss,X,y);
% else
% hyp = [];
% hyp.mean = zeros(n_mh,1);
% hyp.cov = zeros(n_ch,1);
% hyp.lik = log(0.1);
% hyp = minimize(hyp,@gp,-100,@infExact,meanfunc,covfunc,@likGauss,X(1:end-1,:),y(1:end-1,:));
% hyp = minimize(hyp,@gp,-100,@infExact,meanfunc,covfunc,@likGauss,X,y);
% end
% x_hats are test inputs given to gp to predict
% (gp function provides mus and sigma2s of the fitted GP to X, y data evaluated at x_hats)
[mu,sigma2,~,~,~,post] = gp(hyp,@infExact,meanfunc,covfunc,@likGauss,X,reshape(y,size(X,1),1),x_hats);
function zstar = optimize_ei(z,X,y,best,hyp,opt)
if isfield(opt,'cov_grad_f'),
cov_grad_f = opt.cov_grad_f;
else
cov_grad_f = @covSEard_grad;
end
covfunc = opt.covfunc{:};
meanfunc = opt.meanfunc{:};
K = covfunc(hyp.cov,X);
Q = K + exp(2*hyp.lik)*eye(size(K));
prior_mean = meanfunc(hyp.mean,X);
k_hat = covfunc(hyp.cov,X,z);
Qiy = linsolve(Q,y - prior_mean);
Qik = linsolve(Q,k_hat);
zstar = minimize(z,@EI_F,-50,X,Qiy,Qik,cov_grad_f,best,hyp,opt);
function zstar = optimize_eic(z,X,ys,best,hyps,opt)
if isfield(opt,'cov_grad_f'),
cov_grad_f = opt.cov_grad_f;
else
cov_grad_f = @covSEard_grad;
end
covfunc = opt.covfunc{:};
meanfunc = opt.meanfunc{:};
Qiys = {};
Qiks = {};
for j = 1:length(hyps),
Kj = covfunc(hyps{j}.cov,X);
Q = Kj + exp(2*hyps{j}.lik)*eye(size(Kj));
prior_mean = meanfunc(hyps{j}.mean,X);
k_hat = covfunc(hyps{j}.cov,X,z);
y = ys{j};
Qiys{j} = linsolve(Q,y - prior_mean);
Qiks{j} = linsolve(Q,k_hat);
end
zstar = minimize(z,@EIC_F,-50,X,Qiys,Qiks,cov_grad_f,best,hyps,opt);
function [ei,ei_grad] = EI_F(z,X,Qiy,Qik,cov_grad_f,best,hyp,opt)
if nargout > 1,
[ei,ei_grad] = ei_obj_grad(z,X,Qiy,Qik,cov_grad_f,best,hyp,opt);
ei = -ei;
ei_grad = -ei_grad;
else
ei = ei_obj_grad(z,X,Qiy,Qik,cov_grad_f,best,hyp,opt);
ei = -ei;
end
function [eic,eic_grad] = EIC_F(z,X,Qiys,Qiks,cov_grad_f,best,hyps,opt)
if nargout > 1,
[eic,eic_grad] = eic_obj_grad(z,X,Qiys,Qiks,cov_grad_f,best,hyps,opt);
eic = -eic;
eic_grad = -eic_grad;
else
eic = eic_obj_grad(z,X,Qiys,Qiks,cov_grad_f,best,hyps,opt);
eic = -eic;
end
% Computes EI(z;best) and dEI(z;best)/dz
function [ei,ei_grad] = ei_obj_grad(z,X,Qiy,Qik,cov_grad_f,best,hyp,opt)
covfunc = opt.covfunc{:};
meanfunc = opt.meanfunc{:};
prior_mean = meanfunc(hyp.mean,z);
k_hat = covfunc(hyp.cov,X,z);
% Compute GP predictive posterior
mu = prior_mean + k_hat'*Qiy;
sigma2 = covfunc(hyp.cov,z,'diag') - k_hat'*Qik;
sigma2 = max(sigma2,1e-10);
sigma = sqrt(sigma2);
u = (best - mu) ./ sigma;
ucdf = normcdf(u);
updf = normpdf(u);
ei = sigma .* (u.*ucdf + updf);
if nargout > 1,
dk_dx = cov_grad_f(hyp.cov,X,z);
mu_grad = dk_dx'*Qiy;
s2_grad = (cov_grad_f(hyp.cov,z,z) - 2*Qik'*dk_dx)';
dEI_dmu = -ucdf;
dEI_ds2 = updf ./ (2*sigma);
ei_grad = dEI_dmu.*mu_grad + dEI_ds2.*s2_grad;
end
function [pf,pf_grad] = pf_obj_grad(z,X,Qiy,Qik,cov_grad_f,lambda,hyp,opt)
covfunc = opt.covfunc{:};
meanfunc = opt.meanfunc{:};
prior_mean = meanfunc(hyp.mean,z);
k_hat = covfunc(hyp.cov,X,z);
mu = prior_mean + k_hat'*Qiy;
sigma2 = covfunc(hyp.cov,z,'diag') - k_hat'*Qik;
sigma = sqrt(sigma2);
pf = normcdf(lambda,mu,sigma);
if nargout > 1,
dk_dx = cov_grad_f(hyp.cov,X,z);
mu_grad = dk_dx'*Qiy;
s2_grad = (cov_grad_f(hyp.cov,z,z) - 2*Qik'*dk_dx)';
Z = (lambda - mu) ./ sigma;
pf_grad = -normpdf(Z)*(mu_grad./sigma + s2_grad/(2*sigma2)*Z);
end
function [eic,eic_grad] = eic_obj_grad(z,X,Qiys,Qiks,cov_grad_f,best,hyps,opt)
if nargout > 1,
[ei,ei_grad] = ei_obj_grad(z,X,Qiys{1},Qiks{1},cov_grad_f,best,hyps{1},opt);
else
ei = ei_obj_grad(z,X,Qiys{1},Qiks{1},cov_grad_f,best,hyps{1},opt);
end
pfs = zeros(length(opt.lt_const),1);
if nargout > 1,
pf_grads = zeros(length(opt.lt_const),length(z));
end
for j = 1:length(opt.lt_const),
Qiy = Qiys{j+1};
Qik = Qiks{j+1};
hyp = hyps{j+1};
lambda = opt.lt_const(j);
if nargout > 1,
[pf,pf_grad] = pf_obj_grad(z,X,Qiy,Qik,cov_grad_f,lambda,hyp,opt);
else
[pf,~] = pf_obj_grad(z,X,Qiy,Qik,cov_grad_f,lambda,hyp,opt);
end
pfs(j) = pf;
if nargout > 1,
pf_grads(j,:) = pf_grad;
end
end
eic = ei .* prod(pfs);
if nargout > 1,
eic_grad = ei_grad .* prod(pfs);
for j = 1:length(opt.lt_const),
gradterm = (ei .* pf_grads(j,:) .* (prod(pfs)/pfs(j)))';
eic_grad = eic_grad + gradterm;
end
end
function ei = compute_ei(best,mu,sigma2)
sigmas = sqrt(sigma2);
beta=0; % increasing beta increases the exploration of EI
u = (best + beta - mu) ./ sigmas;
ucdf = normcdf(u);
updf = normpdf(u);
ei = sigmas .* (u .* ucdf + updf);
function UCB = compute_UCB(mu,sigma2)
sigmas = sqrt(sigma2);
beta=10; % increasing beta increases the exploration of UCB
UCB = mu + beta.*sigmas;
% Returns the derivative of covSEard w.r.t. a single candidate z
function [k] = covSEard_grad(hyp,x,z)
D = length(z);
ell = exp(hyp(1:D));
sf2 = exp(2*hyp(D+1));
k = covSEard(hyp,x,z);
sq_der = (diag(-2./(ell.^2))*(bsxfun(@minus,x,z))')';
k = -0.5*bsxfun(@times,k,sq_der);
function upt = unscale_point(x,mins,maxes)
if size(x,1) == 1
upt = x .* (maxes - mins) + mins;
else
upt = bsxfun(@plus,bsxfun(@times,x,(maxes-mins)),mins);
end
function pt = scale_point(x,mins,maxes)
pt = bsxfun(@rdivide,bsxfun(@minus,x,mins),maxes-mins);
function check_opts(opt)
if ~isfield(opt,'dims')
error('bayesopt:opterror',['The dims option specifying the dimensionality of ' ...
'the optimization problem is required']);
end
if ~isfield(opt,'mins') || length(opt.mins) < opt.dims
error('bayesopt:opterror','Must specify minimum values for each hyperparameter');
end
if ~isfield(opt,'maxes') || length(opt.maxes) < opt.dims
error('bayesopt:opterror','Must specify maximum values for each hyperparameter');
end
if isfield(opt,'parallel_jobs') && isfield(opt,'optimize_ei') && opt.parallel_jobs > 1,
error('bayesopt:opterror','Parallel jobs with optimize_ei on is not supported yet.');
end
if isfield(opt,'optimize_ei') && opt.optimize_ei && ~isfield(opt,'cov_grad_f'),
warning('bayesopt:optwarning','Warning: opt.optimize_ei is set, but opt.cov_grad_f is not. By default, covSEard is assumed.');
end
function nh = num_hypers(func,opt)
str = func(1);
nm = str2num(str);
if ~isempty(nm)
nh = nm;
else
if isequal(str, 'D*1')
nh = opt.dims * 1;
elseif isequal(str,'(D+1)')
nh = opt.dims + 1;
elseif isequal(str,'(D+2)')
nh = opt.dims + 2;
elseif isequal(str,'D')
nh = opt.dims ;
else
error('bayesopt:unkhyp','Unknown number of hyperparameters asked for by one of the functions');
end
end