From d542e9fe92567c54423f39904111bd5293236416 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Wed, 26 Aug 2015 14:20:23 +0200 Subject: Parallel Crossvalidations --- .gitignore | 1 + lazar.gemspec | 3 + lib/crossvalidation.rb | 81 +- lib/dataset.rb | 18 +- lib/experiment.rb | 4 +- lib/lazar.rb | 2 +- lib/opentox.rb | 1 + lib/validation.rb | 5 +- test/data/LOAEL_log_mg_corrected_smiles.csv | 1134 ++++++++++++------------- test/data/LOAEL_log_mmol_corrected_smiles.csv | 1132 ++++++++++++------------ test/data/LOAEL_mmol_corrected_smiles.csv | 568 +++++++++++++ test/experiment.rb | 6 +- 12 files changed, 1769 insertions(+), 1186 deletions(-) create mode 100644 test/data/LOAEL_mmol_corrected_smiles.csv diff --git a/.gitignore b/.gitignore index 901e399..4974b27 100644 --- a/.gitignore +++ b/.gitignore @@ -1,6 +1,7 @@ last-utils libfminer openbabel +fminer_debug.txt test/fminer_debug.txt Gemfile.lock *.gem diff --git a/lazar.gemspec b/lazar.gemspec index addb60d..8e06aa1 100644 --- a/lazar.gemspec +++ b/lazar.gemspec @@ -23,6 +23,9 @@ Gem::Specification.new do |s| s.add_runtime_dependency "rest-client" s.add_runtime_dependency 'nokogiri' s.add_runtime_dependency 'rserve-client' + #s.add_runtime_dependency 'celluloid' + s.add_runtime_dependency 'forkoff' + #s.add_runtime_dependency 'parallel' s.add_runtime_dependency "mongoid", '~> 5.0beta' end diff --git a/lib/crossvalidation.rb b/lib/crossvalidation.rb index 4407aeb..58a9664 100644 --- a/lib/crossvalidation.rb +++ b/lib/crossvalidation.rb @@ -6,13 +6,16 @@ module OpenTox field :folds, type: Integer field :nr_instances, type: Integer field :nr_unpredicted, type: Integer - field :predictions, type: Array + field :predictions, type: Array, default: [] field :finished_at, type: Time - #belongs_to :prediction def time finished_at - created_at end + + def validations + validation_ids.collect{|vid| Validation.find vid} + end end class ClassificationCrossValidation < CrossValidation @@ -45,7 +48,7 @@ module OpenTox t = Time.now $logger.debug "Fold #{fold_nr}" validation = validation_class.create(model, fold[0], fold[1]) - validation_ids << validation.id + #validation_ids << validation.id nr_instances += validation.nr_instances nr_unpredicted += validation.nr_unpredicted predictions += validation.predictions @@ -74,7 +77,7 @@ module OpenTox name: model.name, model_id: model.id, folds: n, - validation_ids: validation_ids, + #validation_ids: validation_ids, nr_instances: nr_instances, nr_unpredicted: nr_unpredicted, accept_values: accept_values, @@ -103,29 +106,33 @@ module OpenTox field :weighted_rmse, type: Float field :weighted_mae, type: Float field :weighted_mae, type: Float + field :r_squared, type: Float field :correlation_plot_id, type: BSON::ObjectId def self.create model, n=10 cv = self.new cv.save # set created_at - validation_ids = [] + #validation_ids = [] nr_instances = 0 nr_unpredicted = 0 predictions = [] validation_class = Object.const_get(self.to_s.sub(/Cross/,'')) fold_nr = 1 training_dataset = Dataset.find model.training_dataset_id - training_dataset.folds(n).each do |fold| - t = Time.now - $logger.debug "Predicting fold #{fold_nr}" - - validation = validation_class.create(model, fold[0], fold[1]) - validation_ids << validation.id + training_dataset.folds(n).each_with_index do |fold,fold_nr| + fork do # parallel execution of validations + $logger.debug "Dataset #{training_dataset.name}: Fold #{fold_nr} started" + t = Time.now + validation = validation_class.create(model, fold[0], fold[1],cv) + $logger.debug "Dataset #{training_dataset.name}, Fold #{fold_nr}: #{Time.now-t} seconds" + end + end + Process.waitall + cv.validation_ids = Validation.where(:crossvalidation_id => cv.id).distinct(:_id) + cv.validations.each do |validation| nr_instances += validation.nr_instances nr_unpredicted += validation.nr_unpredicted predictions += validation.predictions - $logger.debug "Fold #{fold_nr}: #{Time.now-t} seconds" - fold_nr +=1 end rmse = 0 weighted_rmse = 0 @@ -135,9 +142,8 @@ module OpenTox weighted_mae = 0 rae = 0 weighted_rae = 0 - n = 0 confidence_sum = 0 - nil_activities = [] + #nil_activities = [] predictions.each do |pred| compound_id,activity,prediction,confidence = pred if activity and prediction @@ -146,34 +152,29 @@ module OpenTox weighted_rmse += confidence*error**2 mae += error.abs weighted_mae += confidence*error.abs - n += 1 confidence_sum += confidence + cv.predictions << pred else # TODO: create warnings + cv.warnings << "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{training_dataset.id}." $logger.debug "No training activities for #{Compound.find(compound_id).smiles} in training dataset #{training_dataset.id}." - nil_activities << pred + #nil_activities << pred end end - predictions -= nil_activities - x = predictions.collect{|p| p[1]} - y = predictions.collect{|p| p[2]} - R.assign "Measurement", x - R.assign "Prediction", y - R.eval "corr <- lm(-log(Measurement) ~ -log(Prediction))" - s = R.eval "summary <- summary(corr)" - p R.eval("summary$r.squared").to_ruby - #p s.to_ruby - #p s.to_ruby.first - s.to_ruby.each_with_index do |l,i| - #p i - #p l - end - mae = mae/n + #predictions -= nil_activities + x = cv.predictions.collect{|p| p[1]} + y = cv.predictions.collect{|p| p[2]} + R.assign "measurement", x + R.assign "prediction", y + R.eval "r <- cor(-log(measurement),-log(prediction))" + r = R.eval("r").to_ruby + + mae = mae/cv.predictions.size weighted_mae = weighted_mae/confidence_sum - rmse = Math.sqrt(rmse/n) + rmse = Math.sqrt(rmse/cv.predictions.size) weighted_rmse = Math.sqrt(weighted_rmse/confidence_sum) # TODO check!! - predictions.sort! do |a,b| + cv.predictions.sort! do |a,b| relative_error_a = (a[1]-a[2]).abs/a[1].to_f relative_error_a = 1/relative_error_a if relative_error_a < 1 relative_error_b = (b[1]-b[2]).abs/b[1].to_f @@ -184,14 +185,15 @@ module OpenTox name: model.name, model_id: model.id, folds: n, - validation_ids: validation_ids, + #validation_ids: validation_ids, nr_instances: nr_instances, nr_unpredicted: nr_unpredicted, - predictions: predictions,#.sort{|a,b| [(b[1]-b[2]).abs/b[1].to_f,b[3]] <=> [(a[1]-a[2]).abs/a[1].to_f,a[3]]}, + #predictions: predictions,#.sort{|a,b| [(b[1]-b[2]).abs/b[1].to_f,b[3]] <=> [(a[1]-a[2]).abs/a[1].to_f,a[3]]}, mae: mae, rmse: rmse, weighted_mae: weighted_mae, - weighted_rmse: weighted_rmse + weighted_rmse: weighted_rmse, + r_squared: r**2 ) cv.save cv @@ -239,19 +241,20 @@ module OpenTox #R.eval "error <- log(Measurement)-log(Prediction)" #R.eval "rmse <- sqrt(mean(error^2, na.rm=T))" #R.eval "mae <- mean(abs(error), na.rm=T)" - R.eval "r <- cor(-log(prediction),-log(measurement))" + #R.eval "r <- cor(-log(prediction),-log(measurement))" R.eval "svg(filename='#{tmpfile}')" R.eval "all = c(-log(measurement),-log(prediction))" R.eval "range = c(min(all), max(all))" R.eval "image = qplot(-log(prediction),-log(measurement),main='#{self.name}',asp=1,xlim=range, ylim=range)" R.eval "image = image + geom_abline(intercept=0, slope=1) + stat_smooth(method='lm', se=FALSE)" - R.eval "text = textGrob(paste('RMSE: ', '#{rmse.round(2)},','MAE:','#{mae.round(2)},','r^2: ',round(r^2,2),'\n\n','#{attributes}'),just=c('left','top'),check.overlap = T)" + R.eval "text = textGrob(paste('RMSE: ', '#{rmse.round(2)},','MAE:','#{mae.round(2)},','r^2: ','#{r_squared.round(2)}','\n\n','#{attributes}'),just=c('left','top'),check.overlap = T)" R.eval "grid.arrange(image, text, ncol=2)" R.eval "dev.off()" file = Mongo::Grid::File.new(File.read(tmpfile), :filename => "#{self.id.to_s}_correlation_plot.svg") plot_id = $gridfs.insert_one(file) update(:correlation_plot_id => plot_id) end + p correlation_plot_id $gridfs.find_one(_id: correlation_plot_id).data end end diff --git a/lib/dataset.rb b/lib/dataset.rb index b3f5392..979753c 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -12,7 +12,6 @@ module OpenTox field :compound_ids, type: Array, default: [] field :data_entries_id, type: BSON::ObjectId#, default: [] field :source, type: String - field :warnings, type: Array, default: [] # Save all data including data_entries # Should be used instead of save @@ -21,7 +20,6 @@ module OpenTox file = Mongo::Grid::File.new(dump, :filename => "#{self.id.to_s}.data_entries") entries_id = $gridfs.insert_one(file) update(:data_entries_id => entries_id) - #save end # Readers @@ -50,7 +48,7 @@ module OpenTox bad_request_error "Data entries (#{data_entries_id}) are not a 2D-Array" unless @data_entries.is_a? Array and @data_entries.first.is_a? Array bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.size} rows, but dataset (#{id}) has #{compound_ids.size} compounds" unless @data_entries.size == compound_ids.size bad_request_error "Data entries (#{data_entries_id}) have #{@data_entries.first.size} columns, but dataset (#{id}) has #{feature_ids.size} features" unless @data_entries.first.size == feature_ids.size - $logger.debug "Retrieving data: #{Time.now-t}" + #$logger.debug "Retrieving data: #{Time.now-t}" end end @data_entries @@ -149,11 +147,17 @@ module OpenTox # Create a dataset from CSV file # TODO: document structure def self.from_csv_file file, source=nil, bioassay=true - $logger.debug "Parsing #{file}." source ||= file - table = CSV.read file, :skip_blanks => true - dataset = self.new(:source => source, :name => File.basename(file,".*")) - dataset.parse_table table, bioassay + name = File.basename(file,".*") + dataset = self.find_by(:source => source, :name => name) + if dataset + $logger.debug "#{file} already in database." + else + $logger.debug "Parsing #{file}." + table = CSV.read file, :skip_blanks => true + dataset = self.new(:source => source, :name => name) + dataset.parse_table table, bioassay + end dataset end diff --git a/lib/experiment.rb b/lib/experiment.rb index b3ed174..191e76e 100644 --- a/lib/experiment.rb +++ b/lib/experiment.rb @@ -54,12 +54,12 @@ module OpenTox end def report + # TODO create ggplot2 report crossvalidation_ids.each do |id| cv = CrossValidation.find(id) - file = "/tmp/#{cv.name}.svg" + file = "/tmp/#{id}.svg" File.open(file,"w+"){|f| f.puts cv.correlation_plot} `inkview '#{file}'` - #p Crossvalidation.find(id).correlation_plot end end diff --git a/lib/lazar.rb b/lib/lazar.rb index 5903556..decbe69 100644 --- a/lib/lazar.rb +++ b/lib/lazar.rb @@ -9,12 +9,12 @@ require 'rserve' require "nokogiri" require "base64" - # Mongo setup # TODO retrieve correct environment from Rack/Sinatra ENV["MONGOID_ENV"] ||= "development" # TODO remove config files, change default via ENV or directly in Mongoid class Mongoid.load!("#{File.expand_path(File.join(File.dirname(__FILE__),'..','mongoid.yml'))}") +Mongoid.raise_not_found_error = false # return nil if no document is found $mongo = Mongoid.default_client $gridfs = $mongo.database.fs diff --git a/lib/opentox.rb b/lib/opentox.rb index 53b34e9..875487c 100644 --- a/lib/opentox.rb +++ b/lib/opentox.rb @@ -13,6 +13,7 @@ module OpenTox include Mongoid::Timestamps store_in collection: klass.downcase.pluralize field :name, type: String + field :warnings, type: Array, default: [] end OpenTox.const_set klass,c diff --git a/lib/validation.rb b/lib/validation.rb index bcbe49a..445f897 100644 --- a/lib/validation.rb +++ b/lib/validation.rb @@ -1,8 +1,10 @@ module OpenTox class Validation + #include Celluloid field :prediction_dataset_id, type: BSON::ObjectId + field :crossvalidation_id, type: BSON::ObjectId field :test_dataset_id, type: BSON::ObjectId field :nr_instances, type: Integer field :nr_unpredicted, type: Integer @@ -81,7 +83,7 @@ module OpenTox end class RegressionValidation < Validation - def self.create model, training_set, test_set + def self.create model, training_set, test_set, crossvalidation=nil validation_model = Model::LazarRegression.create training_set test_set_without_activities = Dataset.new(:compound_ids => test_set.compound_ids) # just to be sure that activities cannot be used @@ -106,6 +108,7 @@ module OpenTox :nr_unpredicted => nr_unpredicted, :predictions => predictions.sort{|a,b| b[3] <=> a[3]} # sort according to confidence ) + validation.crossvalidation_id = crossvalidation.id if crossvalidation validation.save validation end diff --git a/test/data/LOAEL_log_mg_corrected_smiles.csv b/test/data/LOAEL_log_mg_corrected_smiles.csv index e7dde1f..22e6824 100644 --- a/test/data/LOAEL_log_mg_corrected_smiles.csv +++ b/test/data/LOAEL_log_mg_corrected_smiles.csv @@ -1,568 +1,568 @@ SMILES,LOAEL_log_mg_kg_bw_day 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b/test/data/LOAEL_log_mmol_corrected_smiles.csv @@ -1,568 +1,568 @@ SMILES,LOAEL_log_mmol_kg_bw_day -'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',2.12309380508316 -'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832 -'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237 -'c(cccc1)(c1)C(C)C',2.41523206875268 -'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607 -'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084 -'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651 -'Oc(c(ccc1)C)c1C',4.30879341594785 -'Oc(ccc(c1C)C)c1',3.94081663065326 -'O=C(OCC)C=C',2.60605102798022 -'c(cccc1)(c1)CC',2.41532120099855 -'OCCO',2.39492662325430 -'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818 -'O=C',2.56368333860036 -'O=C(O)C=CC(=O)O',2.03090237239810 -'OCC(O)CO',1.12645271808123 -'O=C(OC)c(ccc(O)c1)c1',2.00617304782278 -'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907 -'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.87687871256153 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["OpenTox::Model::LazarRegression"] neighbor_algorithms = ["OpenTox::Algorithm::Neighbor.fingerprint_similarity"] @@ -21,10 +21,10 @@ class ExperimentTest < MiniTest::Test :prediction_algorithms => prediction_algorithms, ) experiment.run + experiment = Experiment.find "55dda70d2b72ed6ea9000188" =begin - experiment = Experiment.find "55dc58b32b72ed14a8000008" -=end p experiment.id +=end experiment.report refute_empty experiment.crossvalidation_ids end -- cgit v1.2.3