feat: Add AI Surrogate functions to V.03

R_lib/ai_surrogate_model.R

@@ -0,0 +1,71 @@
+## This file contains default function implementations for the ai surrogate.
+## To load pretrained models, use pre-/postprocessing or change hyperparameters
+## it is recommended to override these functions with custom implementations via
+## the input script. The path to the R-file containing the functions mus be set
+## in the variable "ai_surrogate_input_script". See the barite_200.R file as an
+## example and the general README for more information.
+
+library(keras)
+library(tensorflow)
+
+initiate_model <- function() {
+  hidden_layers <- c(48, 96, 24)
+  activation <- "relu"
+  loss <- "mean_squared_error"
+
+  input_length <- length(ai_surrogate_species)
+  output_length <- length(ai_surrogate_species)
+  ## Creates a new sequential model from scratch
+  model <- keras_model_sequential()
+
+  ## Input layer defined by input data shape
+  model %>% layer_dense(units = input_length,
+                        activation = activation,
+                        input_shape = input_length,
+                        dtype = "float32")
+
+  for (layer_size in hidden_layers) {
+    model %>% layer_dense(units = layer_size,
+                          activation = activation,
+                          dtype = "float32")
+  }
+
+  ## Output data defined by output data shape
+  model %>% layer_dense(units = output_length,
+                        activation = activation,
+                        dtype = "float32")
+
+  model %>% compile(loss = loss,
+                    optimizer = "adam")
+  return(model)
+}
+
+gpu_info <- function() {
+  msgm(tf_gpu_configured())
+}
+
+prediction_step <- function(model, predictors) {
+  prediction <- predict(model, as.matrix(predictors))
+  colnames(prediction) <- colnames(predictors)
+  return(as.data.frame(prediction))
+}
+
+preprocess <- function(df, backtransform = FALSE, outputs = FALSE) {
+  return(df)
+}
+
+set_valid_predictions <- function(temp_field, prediction, validity) {
+  temp_field[validity == 1, ] <- prediction[validity == 1, ]
+  return(temp_field)
+}
+
+training_step <- function(model, predictor, target, validity) {
+  msgm("Training:")
+
+  x <- as.matrix(predictor)
+  y <- as.matrix(target[colnames(x)])
+
+  model %>% fit(x, y)
+
+  model %>% save_model_tf(paste0(out_dir, "/current_model.keras"))
+}

R_lib/init_r_lib.R

@@ -53,4 +53,4 @@ add_missing_transport_species <- function(init_grid, new_names) {
     new_grid <- cbind(new_grid, append_df)
 
     return(new_grid)
-}
+}

R_lib/kin_r_library.R

@@ -70,14 +70,19 @@ master_iteration_end <- function(setup, state_T, state_C) {
     if (setup$store_result) {
         if (iter %in% setup$out_save) {
             nameout <- paste0(setup$out_dir, "/iter_", sprintf(fmt = fmt, iter), ".rds")
-
             state_T <- data.frame(state_T, check.names = FALSE)
             state_C <- data.frame(state_C, check.names = FALSE)
-
+            
+            ai_surrogate_info <- list(
+                prediction_time = if(exists("ai_prediction_time")) as.integer(ai_prediction_time) else NULL,
+                training_time = if(exists("ai_training_time")) as.integer(ai_training_time) else NULL,
+                valid_predictions = if(exists("validity_vector")) validity_vector else NULL)
             saveRDS(list(
                 T = state_T,
                 C = state_C,
-                simtime = as.integer(setup$simulation_time)
+                simtime = as.integer(setup$simulation_time),
+                totaltime = as.integer(totaltime),
+                ai_surrogate_info = ai_surrogate_info
             ), file = nameout)
             msgm("results stored in <", nameout, ">")
         }

bench/CMakeLists.txt

@@ -1,4 +1,3 @@
-
 function(ADD_BENCH_TARGET TARGET POET_BENCH_LIST RT_FILES OUT_PATH)
     set(bench_install_dir share/poet/${OUT_PATH})
 
@@ -41,4 +40,3 @@ add_custom_target(${BENCHTARGET} ALL)
 add_subdirectory(barite)
 add_subdirectory(dolo)
 add_subdirectory(surfex)
-

bench/barite/barite_200.R

@@ -47,7 +47,8 @@ dht_species <- c(
 )
 
 chemistry_setup <- list(
-  dht_species = dht_species
+  dht_species = dht_species,
+  ai_surrogate_input_script = "./barite_200ai_surrogate_input_script.R"
 )
 
 # Define a setup list for simulation configuration

bench/barite/barite_200ai_surrogate_input_script.R

@@ -0,0 +1,48 @@
+## load a pretrained model from tensorflow file
+## Use the global variable "ai_surrogate_base_path" when using file paths
+## relative to the input script
+initiate_model <- function() {
+  init_model <- normalizePath(paste0(ai_surrogate_base_path,
+                                     "model_min_max_float64.keras"))
+  return(load_model_tf(init_model))
+}
+
+scale_min_max <- function(x, min, max, backtransform) {
+  if (backtransform) {
+    return((x * (max - min)) + min)
+  } else {
+    return((x - min) / (max - min))
+  }
+}
+
+preprocess <- function(df, backtransform = FALSE, outputs = FALSE) {
+  minmax_file <- normalizePath(paste0(ai_surrogate_base_path,
+                                      "min_max_bounds.rds"))
+  global_minmax <- readRDS(minmax_file)
+  for (column in colnames(df)) {
+    df[column] <- lapply(df[column],
+                         scale_min_max,
+                         global_minmax$min[column],
+                         global_minmax$max[column],
+                         backtransform)
+  }
+  return(df)
+}
+
+mass_balance <- function(predictors, prediction) {
+  dBa <- abs(prediction$Ba + prediction$Barite -
+             predictors$Ba - predictors$Barite)
+  dSr <- abs(prediction$Sr + prediction$Celestite -
+             predictors$Sr - predictors$Celestite)
+  return(dBa + dSr)
+}
+
+validate_predictions <- function(predictors, prediction) {
+  epsilon <- 0.00003
+  mb <- mass_balance(predictors, prediction)
+  msgm("Mass balance mean:", mean(mb))
+  msgm("Mass balance variance:", var(mb))
+  msgm("Rows where mass balance meets threshold", epsilon, ":",
+       sum(mb < epsilon))
+  return(mb < epsilon)
+}

src/CMakeLists.txt

@@ -70,6 +70,7 @@ target_compile_definitions(POETLib PUBLIC STRICT_R_HEADERS OMPI_SKIP_MPICXX)
 
 file(READ "${PROJECT_SOURCE_DIR}/R_lib/kin_r_library.R" R_KIN_LIB )
 file(READ "${PROJECT_SOURCE_DIR}/R_lib/init_r_lib.R" R_INIT_LIB)
+file(READ "${PROJECT_SOURCE_DIR}/R_lib/ai_surrogate_model.R" R_AI_SURROGATE_LIB)
 
 configure_file(poet.hpp.in poet.hpp @ONLY)
 

src/Chemistry/ChemistryDefs.hpp

@@ -6,7 +6,7 @@
 namespace poet {
 
 enum DHT_PROP_TYPES { DHT_TYPE_DEFAULT, DHT_TYPE_CHARGE, DHT_TYPE_TOTAL };
-enum CHEMISTRY_OUT_SOURCE { CHEM_PQC, CHEM_DHT, CHEM_INTERP };
+enum CHEMISTRY_OUT_SOURCE { CHEM_PQC, CHEM_DHT, CHEM_INTERP, CHEM_AISURR };
 
 struct WorkPackage {
   std::size_t size;

src/Chemistry/ChemistryModule.cpp

@@ -371,3 +371,7 @@ void poet::ChemistryModule::unshuffleField(const std::vector<double> &in_buffer,
     }
   }
 }
+  
+void poet::ChemistryModule::set_ai_surrogate_validity_vector(std::vector<int> r_vector) {
+  this->ai_surrogate_validity_vector = r_vector;
+}

src/Chemistry/ChemistryModule.hpp

@@ -83,6 +83,7 @@ public:
     std::uint32_t interp_bucket_size;
     std::uint32_t interp_size_mb;
     std::uint32_t interp_min_entries;
+    bool ai_surrogate_enabled;
   };
 
   void masterEnableSurrogates(const SurrogateSetup &setup) {
@@ -92,6 +93,7 @@ public:
 
     this->dht_enabled = setup.dht_enabled;
     this->interp_enabled = setup.interp_enabled;
+    this->ai_surrogate_enabled = setup.ai_surrogate_enabled;
 
     if (this->dht_enabled || this->interp_enabled) {
       this->initializeDHT(setup.dht_size_mb, this->params.dht_species);
@@ -219,6 +221,11 @@ public:
     this->print_progessbar = enabled;
   };
 
+  /**
+  *  **Master only** Set the ai surrogate validity vector from R
+  */
+  void set_ai_surrogate_validity_vector(std::vector<int> r_vector);
+
   std::vector<uint32_t> GetWorkerInterpolationCalls() const;
 
   std::vector<double> GetWorkerInterpolationWriteTimings() const;
@@ -228,6 +235,8 @@ public:
 
   std::vector<uint32_t> GetWorkerPHTCacheHits() const;
 
+  std::vector<int> ai_surrogate_validity_vector;
+
 protected:
   void initializeDHT(uint32_t size_mb,
                      const NamedVector<std::uint32_t> &key_species);
@@ -249,7 +258,8 @@ protected:
     CHEM_IP_SIGNIF_VEC,
     CHEM_WORK_LOOP,
     CHEM_PERF,
-    CHEM_BREAK_MAIN_LOOP
+    CHEM_BREAK_MAIN_LOOP,
+    CHEM_AI_BCAST_VALIDITY
   };
 
   enum { LOOP_WORK, LOOP_END };
@@ -348,6 +358,8 @@ protected:
   bool interp_enabled{false};
   std::unique_ptr<poet::InterpolationModule> interp;
 
+  bool ai_surrogate_enabled{false};
+
   static constexpr uint32_t BUFFER_OFFSET = 5;
 
   inline void ChemBCast(void *buf, int count, MPI_Datatype datatype) const {

src/Chemistry/MasterFunctions.cpp

@@ -159,6 +159,20 @@ std::vector<uint32_t> poet::ChemistryModule::GetWorkerPHTCacheHits() const {
   return ret;
 }
 
+inline std::vector<int> shuffleVector(const std::vector<int> &in_vector,
+                                      uint32_t size_per_prop,
+                                      uint32_t wp_count) {
+  std::vector<int> out_buffer(in_vector.size());
+  uint32_t write_i = 0;
+  for (uint32_t i = 0; i < wp_count; i++) {
+    for (uint32_t j = i; j < size_per_prop; j += wp_count) {
+      out_buffer[write_i] = in_vector[j];
+      write_i++;
+    }
+  }
+  return out_buffer;
+}
+
 inline std::vector<double> shuffleField(const std::vector<double> &in_field,
                                         uint32_t size_per_prop,
                                         uint32_t prop_count,
@@ -247,8 +261,10 @@ inline void poet::ChemistryModule::MasterSendPkgs(
       send_buffer[end_of_wp + 2] = dt;
       // current time of simulation (age) in seconds
       send_buffer[end_of_wp + 3] = this->simtime;
-      // placeholder for work_package_count
-      send_buffer[end_of_wp + 4] = 0.;
+      // current work package start location in field
+      uint32_t wp_start_index = std::accumulate(wp_sizes_vector.begin(), std::next(wp_sizes_vector.begin(), count_pkgs), 0);
+      send_buffer[end_of_wp + 4] = wp_start_index;
+
 
       /* ATTENTION Worker p has rank p+1 */
       // MPI_Send(send_buffer, end_of_wp + BUFFER_OFFSET, MPI_DOUBLE, p + 1,
@@ -352,8 +368,21 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
   int pkg_to_send, pkg_to_recv;
   int free_workers;
   int i_pkgs;
+  int ftype;
 
-  int ftype = CHEM_WORK_LOOP;
+  const std::vector<uint32_t> wp_sizes_vector =
+      CalculateWPSizesVector(this->n_cells, this->wp_size);
+
+  if (this->ai_surrogate_enabled) {
+    ftype = CHEM_AI_BCAST_VALIDITY;
+    PropagateFunctionType(ftype);
+    this->ai_surrogate_validity_vector = shuffleVector(this->ai_surrogate_validity_vector,
+                                                       this->n_cells, 
+                                                       wp_sizes_vector.size());
+    ChemBCast(&this->ai_surrogate_validity_vector.front(), this->n_cells, MPI_INT);
+  }  
+
+  ftype = CHEM_WORK_LOOP;
   PropagateFunctionType(ftype);
 
   MPI_Barrier(this->group_comm);
@@ -363,9 +392,6 @@ void poet::ChemistryModule::MasterRunParallel(double dt) {
   /* start time measurement of sequential part */
   seq_a = MPI_Wtime();
 
-  const std::vector<uint32_t> wp_sizes_vector =
-      CalculateWPSizesVector(this->n_cells, this->wp_size);
-
   /* shuffle grid */
   // grid.shuffleAndExport(mpi_buffer);
   std::vector<double> mpi_buffer =

src/Chemistry/WorkerFunctions.cpp

@@ -47,6 +47,14 @@ void poet::ChemistryModule::WorkerLoop() {
     switch (func_type) {
     case CHEM_FIELD_INIT: {
       ChemBCast(&this->prop_count, 1, MPI_UINT32_T);
+      if (this->ai_surrogate_enabled) {
+        this->ai_surrogate_validity_vector.reserve(this->n_cells);
+      }
+      break;
+    }
+    case CHEM_AI_BCAST_VALIDITY: {
+      // Receive the index vector of valid ai surrogate predictions
+      MPI_Bcast(&this->ai_surrogate_validity_vector.front(), this->n_cells, MPI_INT, 0, this->group_comm);
       break;
     }
     case CHEM_WORK_LOOP: {
@@ -118,7 +126,7 @@ void poet::ChemistryModule::WorkerDoWork(MPI_Status &probe_status,
   uint32_t iteration;
   double dt;
   double current_sim_time;
-
+  uint32_t wp_start_index;
   int count = double_count;
   std::vector<double> mpi_buffer(count);
 
@@ -170,6 +178,16 @@ void poet::ChemistryModule::WorkerDoWork(MPI_Status &probe_status,
     interp->tryInterpolation(s_curr_wp);
   }
 
+  if (this->ai_surrogate_enabled) {
+    // Map valid predictions from the ai surrogate in the workpackage
+    for (int i = 0; i < s_curr_wp.size; i++) {
+      if (this->ai_surrogate_validity_vector[wp_start_index + i] == 1) {
+        s_curr_wp.mapping[i] = CHEM_AISURR;
+      }
+    }
+  }
+
+
   phreeqc_time_start = MPI_Wtime();
 
   WorkerRunWorkPackage(s_curr_wp, current_sim_time, dt);

src/Init/ChemistryInit.cpp

@@ -32,6 +32,11 @@ void InitialList::initChemistry(const Rcpp::List &chem) {
     }
   }
 
+  if (chem.containsElementNamed("ai_surrogate_input_script")) {
+    std::string ai_surrogate_input_script_path = chem["ai_surrogate_input_script"];
+    this->ai_surrogate_input_script = Rcpp::as<std::string>(Rcpp::Function("normalizePath")(Rcpp::wrap(ai_surrogate_input_script_path)));
+  }
+
   this->field_header =
       Rcpp::as<std::vector<std::string>>(this->initial_grid.names());
   this->field_header.erase(this->field_header.begin());
@@ -65,6 +70,7 @@ InitialList::ChemistryInit InitialList::getChemistryInit() const {
 
   chem_init.dht_species = dht_species;
   chem_init.interp_species = interp_species;
+  chem_init.ai_surrogate_input_script = ai_surrogate_input_script;
 
   if (this->chem_hooks.size() > 0) {
     if (this->chem_hooks.containsElementNamed("dht_fill")) {

src/Init/InitialList.cpp

@@ -82,6 +82,8 @@ void InitialList::importList(const Rcpp::List &setup, bool minimal) {
 
   this->chem_hooks =
       Rcpp::as<Rcpp::List>(setup[static_cast<int>(ExportList::CHEM_HOOKS)]);
+
+  this->ai_surrogate_input_script = Rcpp::as<std::string>(setup[static_cast<int>(ExportList::AI_SURROGATE_INPUT_SCRIPT)]);
 }
 
 Rcpp::List InitialList::exportList() {
@@ -129,6 +131,7 @@ Rcpp::List InitialList::exportList() {
   out[static_cast<int>(ExportList::CHEM_INTERP_SPECIES)] =
       Rcpp::wrap(this->interp_species);
   out[static_cast<int>(ExportList::CHEM_HOOKS)] = this->chem_hooks;
+  out[static_cast<int>(ExportList::AI_SURROGATE_INPUT_SCRIPT)] = this->ai_surrogate_input_script;
 
   return out;
 }

src/Init/InitialList.hpp

@@ -35,7 +35,7 @@ public:
   void importList(const Rcpp::List &setup, bool minimal = false);
   Rcpp::List exportList();
 
-  Field getInitialGrid() const { return Field(this->initial_grid); }
+  Field getInitialGrid() const { return Field(this->initial_grid); }  
 
 private:
   RInside &R;
@@ -66,8 +66,9 @@ private:
     CHEM_DHT_SPECIES,
     CHEM_INTERP_SPECIES,
     CHEM_HOOKS,
-    ENUM_SIZE
-  };
+    AI_SURROGATE_INPUT_SCRIPT,
+    ENUM_SIZE // Hack: Last element of the enum to show enum size
+    };
 
   // Grid members
   static constexpr const char *grid_key = "Grid";
@@ -203,6 +204,9 @@ private:
   NamedVector<std::uint32_t> dht_species;
 
   NamedVector<std::uint32_t> interp_species;
+  
+  // Path to R script that the user defines in the input file
+  std::string ai_surrogate_input_script;
 
   Rcpp::List chem_hooks;
 
@@ -233,6 +237,8 @@ public:
     NamedVector<std::uint32_t> dht_species;
     NamedVector<std::uint32_t> interp_species;
     ChemistryHookFunctions hooks;
+
+    std::string ai_surrogate_input_script;
   };
 
   ChemistryInit getChemistryInit() const;

src/poet.cpp

@@ -146,10 +146,13 @@ ParseRet parseInitValues(char **argv, RuntimeParameters &params) {
   cmdl("interp-min", 5) >> params.interp_min_entries;
   cmdl("interp-bucket-entries", 20) >> params.interp_bucket_entries;
 
+  params.use_ai_surrogate = cmdl["ai-surrogate"];
+
   if (MY_RANK == 0) {
     // MSG("Complete results storage is " + BOOL_PRINT(simparams.store_result));
     MSG("Work Package Size: " + std::to_string(params.work_package_size));
     MSG("DHT is " + BOOL_PRINT(params.use_dht));
+    MSG("AI Surrogate is " + BOOL_PRINT(params.use_ai_surrogate));
 
     if (params.use_dht) {
       // MSG("DHT strategy is " + std::to_string(simparams.dht_strategy));
@@ -253,9 +256,9 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
   if (params.print_progressbar) {
     chem.setProgressBarPrintout(true);
   }
-
+  R["TMP_PROPS"] = Rcpp::wrap(chem.getField().GetProps());
+  
   /* SIMULATION LOOP */
-
   double dSimTime{0};
   for (uint32_t iter = 1; iter < maxiter + 1; iter++) {
     double start_t = MPI_Wtime();
@@ -273,12 +276,71 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
 
     chem.getField().update(diffusion.getField());
 
-    // chem.getfield().update(diffusion.getfield());
-
     MSG("Chemistry step");
+    if (params.use_ai_surrogate) {
+      double ai_start_t = MPI_Wtime();
+      // Save current values from the tug field as predictor for the ai step
+      R["TMP"] = Rcpp::wrap(chem.getField().AsVector());
+      R.parseEval(std::string(
+        "predictors <- setNames(data.frame(matrix(TMP, nrow=" +
+        std::to_string(chem.getField().GetRequestedVecSize()) + ")), TMP_PROPS)"));
+      R.parseEval("predictors <- predictors[ai_surrogate_species]");
+
+      // Predict
+      R.parseEval("predictors_scaled <- preprocess(predictors)");
+
+      R.parseEval("print('PREDICTORS:')");
+      R.parseEval("print(head(predictors))");
+
+      R.parseEval("prediction <- preprocess(prediction_step(model, predictors_scaled),\
+                                            backtransform = TRUE,\
+                                            outputs = TRUE)");
+
+      // Validate prediction and write valid predictions to chem field
+      R.parseEval("validity_vector <- validate_predictions(predictors,\
+                                                           prediction)");
+      chem.set_ai_surrogate_validity_vector(R.parseEval("validity_vector"));
+
+      std::vector<std::vector<double>> RTempField = R.parseEval("set_valid_predictions(predictors,\
+                                                                                       prediction,\
+                                                                                       validity_vector)");
+
+      Field predictions_field = Field(R.parseEval("nrow(predictors)"), 
+                                      RTempField,
+                                      R.parseEval("names(predictors)"));
+      chem.getField().update(predictions_field);
+      double ai_end_t = MPI_Wtime();  
+      R["ai_prediction_time"] = ai_end_t - ai_start_t;
+    }
 
     chem.simulate(dt);
 
+    /* AI surrogate iterative training*/
+    if (params.use_ai_surrogate) {
+      double ai_start_t = MPI_Wtime();
+
+      R["TMP"] = Rcpp::wrap(chem.getField().AsVector());
+      R.parseEval(std::string(
+        "targets <- setNames(data.frame(matrix(TMP, nrow=" +
+        std::to_string(chem.getField().GetRequestedVecSize()) + ")), TMP_PROPS)"));
+      R.parseEval("targets <- targets[ai_surrogate_species]");
+      
+      // TODO: Check how to get the correct columns
+      R.parseEval("target_scaled <- preprocess(targets, outputs = TRUE)");
+      
+      R.parseEval("print('TARGET:')");
+      R.parseEval("print(head(target_scaled))");
+
+      R.parseEval("training_step(model, predictors_scaled, target_scaled, validity_vector)");
+      double ai_end_t = MPI_Wtime();
+      R["ai_training_time"] = ai_end_t - ai_start_t;
+    }
+
+    // MPI_Barrier(MPI_COMM_WORLD);
+    double end_t = MPI_Wtime();
+    dSimTime += end_t - start_t;
+    R["totaltime"] = dSimTime;
+
     // MDL master_iteration_end just writes on disk state_T and
     // state_C after every iteration if the cmdline option
     // --ignore-results is not given (and thus the R variable
@@ -290,10 +352,6 @@ static Rcpp::List RunMasterLoop(RInsidePOET &R, const RuntimeParameters &params,
     MSG("End of *coupling* iteration " + std::to_string(iter) + "/" +
         std::to_string(maxiter));
     MSG();
-
-    // MPI_Barrier(MPI_COMM_WORLD);
-    double end_t = MPI_Wtime();
-    dSimTime += end_t - start_t;
   } // END SIMULATION LOOP
 
   Rcpp::List chem_profiling;
@@ -384,16 +442,15 @@ int main(int argc, char *argv[]) {
         run_params.use_interp,
         run_params.interp_bucket_entries,
         run_params.interp_size,
-        run_params.interp_min_entries};
+        run_params.interp_min_entries,
+        run_params.use_ai_surrogate};
 
     chemistry.masterEnableSurrogates(surr_setup);
 
     if (MY_RANK > 0) {
       chemistry.WorkerLoop();
     } else {
-
       init_global_functions(R);
-
       // R.parseEvalQ("mysetup <- setup");
       // // if (MY_RANK == 0) { // get timestep vector from
       // // grid_init function ... //
@@ -404,6 +461,22 @@ int main(int argc, char *argv[]) {
       // MDL: store all parameters
       // MSG("Calling R Function to store calling parameters");
       // R.parseEvalQ("StoreSetup(setup=mysetup)");
+      if (run_params.use_ai_surrogate) {
+        /* Incorporate ai surrogate from R */
+        R.parseEvalQ(ai_surrogate_r_library);
+        /* Use dht species for model input and output */
+        R["ai_surrogate_species"] = init_list.getChemistryInit().dht_species.getNames();
+        R["out_dir"] = run_params.out_dir;
+        
+        const std::string ai_surrogate_input_script_path = init_list.getChemistryInit().ai_surrogate_input_script;
+
+        if (!ai_surrogate_input_script_path.empty()) {
+          R["ai_surrogate_base_path"] = ai_surrogate_input_script_path.substr(0, ai_surrogate_input_script_path.find_last_of('/') + 1);
+          R.parseEvalQ("source('" + ai_surrogate_input_script_path + "')");
+        }
+        R.parseEval("model <- initiate_model()");
+        R.parseEval("gpu_info()");
+      }
 
       MSG("Init done on process with rank " + std::to_string(MY_RANK));
 

src/poet.hpp.in

@@ -20,7 +20,7 @@
 ** Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
 */
 
-#pragma once
+#pragma once  
 
 #include <cstdint>
 #include <set>
@@ -35,11 +35,11 @@ static const char *poet_version = "@POET_VERSION@";
 static const inline std::string kin_r_library = R"(@R_KIN_LIB@)";
 
 static const inline std::string init_r_library = R"(@R_INIT_LIB@)";
-
+static const inline std::string ai_surrogate_r_library = R"(@R_AI_SURROGATE_LIB@)";
 static const inline std::string r_runtime_parameters = "mysetup";
 
 const std::set<std::string> flaglist{"ignore-result", "dht", "P", "progress",
-                                     "interp"};
+                                     "interp", "ai-surrogate"};
 const std::set<std::string> paramlist{
     "work-package-size", "dht-strategy", "dht-size",   "dht-snaps",
     "dht-file",          "interp-size",  "interp-min", "interp-bucket-entries"};
@@ -66,6 +66,7 @@ struct RuntimeParameters {
   std::uint32_t interp_min_entries;
   std::uint32_t interp_bucket_entries;
 
+  bool use_ai_surrogate;
   struct ChemistryParams {
     // std::string database_path;
     // std::string input_script;