# ${TRAIN_FILE}${GPU_PER_TRIAL}${NUM_SAMPLES}${N_FOLDS}${DATA_TYPES}${NAME_TAG}${SUBSET_TYPE}${STRATIFY}${BOTTLENECK}${FULL}${ENCODER_TRAIN}

require(utils)

require(data.table)

all_combos <- c(

  # "gnndrug mut exp",

  # "gnndrug cnv exp",

  # "gnndrug exp prot",

  # "gnndrug exp rppa",

  # "gnndrug exp hist",

  # "gnndrug exp metab",

  # "gnndrug exp mirna",

  # "gnndrug prot rppa",

  # "gnndrug cnv prot",

  "gnndrug mut cnv",

  # "gnndrug mirna metab",

  # "gnndrug metab hist",

  # "gnndrug metab rppa",

  # "drug cnv exp metab"

  # "gnndrug cnv exp prot",

  # "gnndrug cnv exp prot mirna metab hist rppa",

  # "gnndrug exp rppa hist prot",

  # "gnndrug exp prot hist rppa",

  # "gnndrug exp prot rppa",

  # "gnndrug exp rppa prot",

  # "gnndrug mirna metab hist rppa",

  # "gnndrug mut cnv exp prot"

  # "gnndrug mut cnv exp prot mirna metab hist rppa"

  # "gnndrug mut cnv exp",

  # "gnndrug cnv exp prot metab"

  # "drug cnv exp prot metab"

  # "drug mut cnv exp",

  # "drug mut cnv exp prot",

  # "drug cnv exp prot",

  # "drug exp rppa prot",

  # "drug exp rppa hist prot",

  # "drug mirna metab hist rppa",

  # "drug mut cnv exp prot mirna metab hist rppa",

  # "drug cnv exp prot mirna metab hist rppa"

  # "gnndrug mut prot",

  # "gnndrug mut mirna",

  # "gnndrug mut metab",

  # "gnndrug mut hist",

  # "gnndrug mut rppa",

  # "gnndrug cnv mirna",

  # "gnndrug cnv metab",

  # "gnndrug cnv hist",

  # "gnndrug cnv rppa",

  # "gnndrug prot mirna",

  # "gnndrug prot metab",

  # "gnndrug prot hist",

  "gnndrug mirna hist",

  "gnndrug mirna rppa",

  "gnndrug hist rppa",

  # "drug mut prot",

  # "drug mut mirna",

  # "drug mut metab",

  # "drug mut hist",

  # "drug mut rppa",

  # "drug cnv mirna",

  "drug cnv metab",

  # "drug cnv hist",

  # "drug cnv rppa",

  # "drug prot mirna",

  # "drug prot metab",

  # "drug prot hist",

  # "drug mirna hist",

  # "drug mirna rppa",

  # "drug hist rppa",

  # 

  # "drug mut exp",

  # "drug cnv exp",

  # "drug exp prot",

  # "drug exp rppa",

  # "drug exp hist",

  # "drug exp metab",

  # "drug exp mirna",

  # "drug prot rppa",

  # "drug cnv prot",

  # "drug mut cnv",

  # "drug mirna metab",

  # "drug metab hist",

  # "drug metab rppa"

  # "gnndrug exp",

  "gnndrug mut",

  "gnndrug cnv",

  "gnndrug prot",

  "gnndrug mirna"

  # "gnndrug metab",

  # "gnndrug hist",

  # "gnndrug rppa"

  # 

  # "drug exp",

  # "drug mut",

  # "drug cnv",

  # "drug prot",

  # "drug mirna",

  # "drug metab"

  # "drug hist",

  # "drug rppa"

  # "gnndrug mut exp hist",

  # "gnndrug cnv exp hist",

  # "gnndrug exp prot hist",

  # "gnndrug exp mirna hist",

  # "gnndrug exp metab hist",

  # "gnndrug exp hist rppa"

  # "gnndrug cnv exp metab"

  )

# ${TRAIN_FILE} ${N_FOLDS} ${DATA_TYPES} ${NAME_TAG} ${SUBSET_TYPE} ${STRATIFY} ${FULL} ${ENCODER_TRAIN}

all_grids <- vector(mode = "list")

for (combo in all_combos) {

  ENCODER_TRAIN <- "1"

  NUM_SAMPLES <- "40"

  if (grepl("cnv", combo)) {

    GPU_PER_TRIAL <- "1"

  } else if (combo == "gnndrug prot" | combo == "drug prot") {

    GPU_PER_TRIAL <- "0.5"

    # NUM_SAMPLES <- "32"

  } else if (combo  == "gnndrug exp" |

             combo == "gnndrug exp prot" |

             combo == "gnndrug mut" |

             combo == "drug mut" |

             combo  == "drug exp" | combo == "drug exp prot") {

    GPU_PER_TRIAL <- "0.5"

    # NUM_SAMPLES <- "8"

  } else if (combo == "gnndrug mirna" |

             combo == "gnndrug metab" |

             combo == "gnndrug hist" | combo == "gnndrug rppa" |

             combo == "drug mirna" |

             combo == "drug metab" |

             combo == "drug hist" | combo == "drug rppa") {

    GPU_PER_TRIAL <- "0.2"

    # NUM_SAMPLES <- "40"

  } else {

    GPU_PER_TRIAL <- "1"

    # NUM_SAMPLES <- "8"

  }

  # LOSS_TYPE = "rmse"

  # loss_type_name = "RMSELoss"

  # LOSS_TYPE = "weighted_rmse"

  # loss_type_name = "WeightedRMSELoss"

  for (LOSS_TYPE in c("rmse", "weighted_rmse")) {

    if (LOSS_TYPE == "rmse") {

      loss_type_name = "RMSELoss"

    } else {

      loss_type_name = "WeightedRMSELoss"

    }

    for (ONE_HOT_DRUGS in c("0", "1")) {

      if (ONE_HOT_DRUGS == "1") {

        one_hot_drugs_name = "OneHotDrugs"

      } else {

        if (grepl("gnndrug", combo) == TRUE) {

          one_hot_drugs_name = "GNNDrugs"

        } else {

          one_hot_drugs_name = "MorganDrugs"

        }

      }

      for (MERGE_METHOD in c("sum", "concat", "lmf")) {

        if (MERGE_METHOD == "sum") {

          merge_method_name = "MergeBySum"

        } else if (MERGE_METHOD == "concat") {

          merge_method_name = "MergeByConcat"

        } else if (MERGE_METHOD == "lmf") {

          merge_method_name = "MergeByLMF"

        }

        for (BOTTLENECK in c("0", "1")) {

          # for (TRAIN_FILE in c("CTRP_AAC_MORGAN_1024.hdf")) {

          # for (TRAIN_FILE in c("CTRP_AAC_SMILES.txt", "GDSC1_AAC_SMILES.txt", "GDSC2_AAC_SMILES.txt")) {

          # for (TRAIN_FILE in c("CTRP_AAC_MORGAN_1024.hdf", "GDSC1_AAC_MORGAN_1024.hdf", "GDSC2_AAC_MORGAN_1024.hdf")) {

          # for (TRAIN_FILE in c("CTRP_AAC_SMILES.txt")) {

          if (grepl("gnn", combo)) {

            TRAIN_FILE = "CTRP_AAC_SMILES.txt"

          } else {

            TRAIN_FILE = "CTRP_AAC_MORGAN_1024.hdf"

          }

          train_set_name <- "CTRP"

          for (SUBSET_TYPE in c("cell_line", "drug", "lineage", "both")) {

            if (SUBSET_TYPE == "both") {

              N_FOLDS <- "5"

            } else {

              N_FOLDS <- "5"

            }

            for (FULL in c("0", "1")) {

              if (FULL == "1") {

                cur_pretrain <- "0"

                # train_set_name <- gsub("\\_.+", "", TRAIN_FILE)

                full <- "FullModel"

                encoder <- "EncoderTrain"

                split <- toupper(SUBSET_TYPE)

                data_types <- gsub(" ", "_", combo)

                if (BOTTLENECK == "0") {

                  bottleneck <- "NoBottleNeck"

                } else {

                  bottleneck <- "WithBottleNeck"

                }

                if (cur_pretrain == "0") {

                  pretrain <- "NoTCGAPretrain"

                } else {

                  pretrain <- "WithTCGAPretrain"

                }

                NAME_TAG <-

                  paste(

                    "HyperOpt_DRP",

                    train_set_name,

                    full,

                    encoder,

                    "Split",

                    split,

                    bottleneck,

                    pretrain,

                    merge_method_name,

                    loss_type_name,

                    one_hot_drugs_name,

                    data_types,

                    sep = "_"

                  )

                cur_grid <- data.table(

                  TRAIN_FILE = TRAIN_FILE,

                  GPU_PER_TRIAL = GPU_PER_TRIAL,

                  NUM_SAMPLES = NUM_SAMPLES,

                  N_FOLDS = N_FOLDS,

                  DATA_TYPES = combo,

                  NAME_TAG = NAME_TAG,

                  SUBSET_TYPE = SUBSET_TYPE,

                  STRATIFY = "1",

                  BOTTLENECK = BOTTLENECK,

                  FULL = FULL,

                  ENCODER_TRAIN = ENCODER_TRAIN,

                  PRETRAIN = cur_pretrain,

                  MERGE_METHOD = MERGE_METHOD,

                  LOSS_TYPE = LOSS_TYPE,

                  ONE_HOT_DRUGS = ONE_HOT_DRUGS

                )

                all_grids <- append(all_grids, list(cur_grid))

              } else {

                if (grepl("cnv", combo) | grepl("exp", combo)) {

                  for (PRETRAIN in c("0", "1")) {

                    cur_encoder_train <- "1"

                    encoder <- "EncoderTrain"

                    # train_set_name <- gsub("\\_.+", "", TRAIN_FILE)

                    full <- "ResponseOnly"

                    split <- toupper(SUBSET_TYPE)

                    data_types <- gsub(" ", "_", combo)

                    if (BOTTLENECK == "0") {

                      bottleneck <- "NoBottleNeck"

                    } else {

                      bottleneck <- "WithBottleNeck"

                    }

                    if (PRETRAIN == "0") {

                      pretrain <- "NoTCGAPretrain"

                    } else {

                      pretrain <- "WithTCGAPretrain"

                    }

                    NAME_TAG <-

                      paste(

                        "HyperOpt_DRP",

                        train_set_name,

                        full,

                        encoder,

                        "Split",

                        split,

                        bottleneck,

                        pretrain,

                        merge_method_name,

                        loss_type_name,

                        one_hot_drugs_name,

                        data_types,

                        sep = "_"

                      )

                    cur_grid <- data.table(

                      TRAIN_FILE = TRAIN_FILE,

                      GPU_PER_TRIAL = GPU_PER_TRIAL,

                      NUM_SAMPLES = NUM_SAMPLES,

                      N_FOLDS = N_FOLDS,

                      DATA_TYPES = combo,

                      NAME_TAG = NAME_TAG,

                      SUBSET_TYPE = SUBSET_TYPE,

                      STRATIFY = "1",

                      BOTTLENECK = BOTTLENECK,

                      FULL = FULL,

                      ENCODER_TRAIN = cur_encoder_train,

                      PRETRAIN = PRETRAIN,

                      MERGE_METHOD = MERGE_METHOD,

                      LOSS_TYPE = LOSS_TYPE,

                      ONE_HOT_DRUGS = ONE_HOT_DRUGS

                    )

                    all_grids <- append(all_grids, list(cur_grid))

                  }

                } else {

                  cur_encoder_train <- "1"

                  encoder <- "EncoderTrain"

                  # train_set_name <- gsub("\\_.+", "", TRAIN_FILE)

                  full <- "ResponseOnly"

                  split <- toupper(SUBSET_TYPE)

                  data_types <- gsub(" ", "_", combo)

                  if (BOTTLENECK == "0") {

                    bottleneck <- "NoBottleNeck"

                  } else {

                    bottleneck <- "WithBottleNeck"

                  }

                  cur_pretrain <- "0"

                  pretrain <- "NoTCGAPretrain"

                  NAME_TAG <-

                    paste(

                      "HyperOpt_DRP",

                      train_set_name,

                      full,

                      encoder,

                      "Split",

                      split,

                      bottleneck,

                      pretrain,

                      merge_method_name,

                      loss_type_name,

                      one_hot_drugs_name,

                      data_types,

                      sep = "_"

                    )

                  cur_grid <- data.table(

                    TRAIN_FILE = TRAIN_FILE,

                    GPU_PER_TRIAL = GPU_PER_TRIAL,

                    NUM_SAMPLES = NUM_SAMPLES,

                    N_FOLDS = N_FOLDS,

                    DATA_TYPES = combo,

                    NAME_TAG = NAME_TAG,

                    SUBSET_TYPE = SUBSET_TYPE,

                    STRATIFY = "1",

                    BOTTLENECK = BOTTLENECK,

                    FULL = FULL,

                    ENCODER_TRAIN = cur_encoder_train,

                    PRETRAIN = cur_pretrain,

                    MERGE_METHOD = MERGE_METHOD,

                    LOSS_TYPE = LOSS_TYPE,

                    ONE_HOT_DRUGS = ONE_HOT_DRUGS

                  )

                  all_grids <- append(all_grids, list(cur_grid))

                }

              }

            }

          }

        }

      }

    }

  }

}

all_param_combos <- rbindlist(all_grids)

# ==== Bi-Modal split by DRUG (ALL) ====

combos <- all_param_combos[PRETRAIN == 0 & SUBSET_TYPE == "drug" & MERGE_METHOD == "concat" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

# combos <- all_param_combos[PRETRAIN == 0 & SUBSET_TYPE == "drug" & MERGE_METHOD == "lmf" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- all_param_combos[PRETRAIN == 0 & SUBSET_TYPE == "drug" & MERGE_METHOD == "concat" & LOSS_TYPE == "rmse" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

# fwrite(combos, "DRP/slurm/grids/drp_cv_split_by_DRUG_grid.csv", col.names = F)

# fwrite(combos, "DRP/slurm/grids/drp_cv_lmf_split_by_DRUG_grid.csv", col.names = F)

# fwrite(combos, "DRP/slurm/grids/drp_validate_lmf_split_by_DRUG_grid.csv", col.names = F)

fwrite(combos, "DRP/slurm/grids/drp_validate_split_by_DRUG_grid.csv", col.names = F)

# ==== Bi-Modal split by CELL_LINE (ALL) ====

combos <- all_param_combos[PRETRAIN == 0 & SUBSET_TYPE == "cell_line" & (MERGE_METHOD == "concat" | MERGE_METHOD == "lmf") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_cv_split_by_CELL_LINE_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & SUBSET_TYPE == "cell_line" & (MERGE_METHOD == "concat" | MERGE_METHOD == "lmf") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

# fwrite(combos, "DRP/slurm/grids/drp_validate_split_by_CELL_LINE_grid.csv", col.names = F)

# ==== (GDSC) Bi-modal with GNN + LMF ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/drp_opt_gdsc_grid.csv", col.names = F)

# ==== Bi-modal Baseline (Morgan + Concat + RMSE) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & LOSS_TYPE == "rmse" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal Baseline + LDS (Morgan + Concat + WeightedRMSE) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_grid.csv", col.names = F)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_lds_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal Baseline + LMF (Morgan + LMF + RMSE) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0 & LOSS_TYPE == "rmse"]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_lmf_grid.csv", col.names = F)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0 & LOSS_TYPE == "rmse"]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_lmf_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal Baseline + LMF (Morgan + LMF + RMSE) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "sum") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0 & LOSS_TYPE == "rmse"]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_sum_grid.csv", col.names = F)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "sum") & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0 & LOSS_TYPE == "rmse"]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_sum_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal Baseline + GNN (GNN + concat + RMSE) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0 & LOSS_TYPE == "rmse"]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_gnn_grid.csv", col.names = F)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0 & LOSS_TYPE == "rmse"]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_gnn_cell_line_drug_grid.csv", col.names = F)

# fwrite(combos, "DRP/slurm/grids/drp_opt_baseline_with_gnn_cell_line_drug_grid_extra.csv", col.names = F)

# ==== Bi-modal with GNN + LMF but no LDS ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/drp_opt_noLDS_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/drp_opt_noLDS_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal GNN + Concatenation (non-LMF) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "weighted_rmse" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_concat_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_concat_cell_line_drug_grid.csv", col.names = F)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

# combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

# fwrite(combos, "DRP/slurm/drp_opt_concat_drug_grid.csv", col.names = F)

# ==== Bi-modal GNN + Sum (non-LMF) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "sum") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/drp_opt_sum_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "sum") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_sum_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal GNN + LMF + LDS (trifecta) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_bi_lmf_lds_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_bi_lmf_lds_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal GNN + LMF without LDS (trifecta - LDS) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "rmse" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_bi_trifecta_without_lds_grid.csv", col.names = F)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

# ==== Bi-modal LDS + GNN without LMF (trifecta - LMF) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & LOSS_TYPE == "weighted_rmse" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_bi_trifecta_without_lds_grid.csv", col.names = F)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

# ==== Bi-modal LMF + LDS without GNN ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" &

                             SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_morgan_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & (SUBSET_TYPE == "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_morgan_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-modal Trifecta ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_bimodal_trifecta_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_bimodal_trifecta_cell_line_drug_grid.csv", col.names = F)

# ==== Bi-Modal Bottleneck (Cell Line Splitting/Grouping) ====

baseline_combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" &

                                      TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE == "cell_line" &

                                      BOTTLENECK == 1 & FULL == 1 & ONE_HOT_DRUGS == 0]

baseline_combos <- baseline_combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(baseline_combos, "DRP/slurm/grids/drp_opt_bimodal_baseline_bottleneck_cell_line_grid.csv", col.names = F)

trifecta_combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" &

                                      TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "cell_line" &

                                      BOTTLENECK == 1 & FULL == 1 & ONE_HOT_DRUGS == 0]

trifecta_combos <- trifecta_combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(trifecta_combos, "DRP/slurm/grids/drp_opt_bimodal_trifecta_bottleneck_cell_line_grid.csv", col.names = F)

# ==== Tri-modal Trifecta (initial) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_trifecta_other_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & DATA_TYPES %like% "gnn" & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "cell_line" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_trifecta_other_cell_line_drug_grid.csv", col.names = F)

# ==== Tri-modal Trifecta (remainders) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_trifecta_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & (SUBSET_TYPE == "cell_line" | SUBSET_TYPE == "cell_line") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_trifecta_cell_line_drug_grid.csv", col.names = F)

# ==== Tri-modal Trifecta, split by lineage ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "lineage" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_trifecta_lineage_grid.csv", col.names = F)

# ==== Tri-modal baseline (remainders) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_baseline_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_baseline_cell_line_drug_grid.csv", col.names = F)

# ==== Tri-modal baseline (remainders) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_baseline_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_trimodal_baseline_cell_line_drug_grid.csv", col.names = F)

# ==== Tri-Modal Bottleneck (Cell Line Splitting/Grouping) ====

baseline_combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" &

                                      TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE == "cell_line" &

                                      BOTTLENECK == 1 & FULL == 1 & ONE_HOT_DRUGS == 0]

baseline_combos <- baseline_combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(baseline_combos, "DRP/slurm/grids/drp_opt_trimodal_baseline_bottleneck_cell_line_grid.csv", col.names = F)

trifecta_combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" &

                                      TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE == "cell_line" &

                                      BOTTLENECK == 1 & FULL == 1 & ONE_HOT_DRUGS == 0]

trifecta_combos <- trifecta_combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(trifecta_combos, "DRP/slurm/grids/drp_opt_trimodal_trifecta_bottleneck_cell_line_grid.csv", col.names = F)

# EXP_HIST

# MIRNA_RPPA

# ==== Multi-modal Trifecta with EXP_HIST ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_exp_hist_trifecta_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") &  LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_exp_hist_trifecta_cell_line_drug_grid.csv", col.names = F)

# ==== Multi-modal Trifecta with CNV_EXP_METAB ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

combos$GPU_PER_TRIAL <- 0.5

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_cnv_exp_metab_trifecta_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") &  LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

combos$GPU_PER_TRIAL <- 0.5

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_cnv_exp_metab_trifecta_cell_line_drug_grid.csv", col.names = F)

# ==== Multi-modal Trifecta with CNV_EXP_PROT_METAB ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

combos$GPU_PER_TRIAL <- 1

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_cnv_exp_metab_trifecta_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") &  LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

combos$GPU_PER_TRIAL <- 1

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_cnv_exp_prot_metab_trifecta_cell_line_drug_grid.csv", col.names = F)

# ==== Multi-modal Baseline ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_baseline_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE != "cell_line" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_baseline_cell_line_drug_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_baseline_all_grid.csv", col.names = F)

# ==== Multi-modal Baseline + LMF ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_baseline_with_lmf_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_baseline_with_lmf_cell_line_drug_grid.csv", col.names = F)

# ==== Multi-modal Baseline + LDS ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_baseline_with_lds_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "rmse" & TRAIN_FILE == "CTRP_AAC_MORGAN_1024.hdf" & SUBSET_TYPE != "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_baseline_with_lmf_cell_line_drug_grid.csv", col.names = F)

# ==== Multi-modal GNN + LMF + LDS (trifecta) ====

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_trifecta_grid.csv", col.names = F)

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") &  LOSS_TYPE == "weighted_rmse" & TRAIN_FILE == "CTRP_AAC_SMILES.txt" & SUBSET_TYPE != "lineage" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_multimodal_trifecta_cell_line_drug_grid.csv", col.names = F)

table(all_param_combos$DATA_TYPES)

all_param_combos[PRETRAIN == 0]

all_param_combos[PRETRAIN == 1]

unique(all_param_combos[, .SD, .SDcols = !c("PRETRAIN")])

all_param_combos[PRETRAIN == 0 & FULL == 1]

all_param_combos[PRETRAIN == 0 & FULL == 1]

all_param_combos[FULL == 1]

table(all_param_combos[FULL == 1]$DATA_TYPES)

table(all_param_combos[FULL == 1 & PRETRAIN == 0]$DATA_TYPES)

all_param_combos[FULL == 1 & PRETRAIN == 0 & MERGE_METHOD == "concat" & SUBSET_TYPE == "drug"]

all_param_combos[FULL == 0 & PRETRAIN == 0 & MERGE_METHOD == "concat" & SUBSET_TYPE == "drug"]

# 2 data types including exp

combos <- all_param_combos[PRETRAIN == 0 & MERGE_METHOD == "sum" & SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

fwrite(combos, "DRP/slurm/drp_opt_grid.csv", col.names = F)

# unimodal + bimodal with exp + lmf + gnndrug

combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

combos <- combos[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/drp_opt_grid.csv", col.names = F)

# fwrite(combos, "DRP/slurm/drp_opt_grid_sub.csv", col.names = F)

combos_1 <- all_param_combos[PRETRAIN == 0 & MERGE_METHOD == "sum" & SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 1]

combos_2 <- all_param_combos[PRETRAIN == 0 & MERGE_METHOD == "sum" & SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & DATA_TYPES == "drug cnv"]

combos_3 <- all_param_combos[PRETRAIN == 0 & MERGE_METHOD == "sum" & SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 1]

fwrite(unique(rbindlist(list(combos_1, combos_2, combos_3))), "DRP/slurm/drp_opt_grid.csv", col.names = F)

fwrite(all_param_combos[PRETRAIN == 0 & MERGE_METHOD == "sum" & SUBSET_TYPE == "drug" & BOTTLENECK == 0], "DRP/slurm/drp_opt_grid.csv", col.names = F)

fwrite(all_param_combos[PRETRAIN == 0 & MERGE_METHOD == "sum" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & ONE_HOT_DRUGS == 0], "DRP/slurm/drp_opt_grid.csv", col.names = F)

fwrite(all_param_combos[PRETRAIN == 0 & FULL == 0 & MERGE_METHOD == "concat" & SUBSET_TYPE == "drug" & ONE_HOT_DRUGS == 0], "DRP/slurm/drp_opt_grid.csv", col.names = F)

fwrite(all_param_combos[PRETRAIN == 0 & FULL == 1], "DRP/slurm/drp_opt_extra_grid.csv", col.names = F)

fwrite(all_param_combos[PRETRAIN == 0 & FULL == 1][1], "DRP/slurm/drp_opt_test_grid.csv", col.names = F)

fwrite(all_param_combos[PRETRAIN == 0 & FULL == 1], "DRP/slurm/drp_opt_drug_grid.csv", col.names = F)

colnames(all_param_combos)

# "TRAIN_FILE"    "GPU_PER_TRIAL" "NUM_SAMPLES"   "N_FOLDS"       "DATA_TYPES"    "NAME_TAG"      "SUBSET_TYPE"   "STRATIFY"      "BOTTLENECK"   

# "FULL"          "ENCODER_TRAIN" "PRETRAIN" "MERGE_METHOD"  "LOSS_TYPE"  "ONE_HOT_DRUGS"

# ==== CV Grid ====

# require(data.table)

# cur_opt_grid <- fread("DRP/slurm/drp_opt_grid.csv")

# # ${TRAIN_FILE} ${N_FOLDS}   ${DATA_TYPES}  ${NAME_TAG}  ${SUBSET_TYPE}  ${STRATIFY}  ${FULL} ${ENCODER_TRAIN}

# cur_cv_grid <- unique(cur_opt_grid[, c(1, 4, 5, 6, 7, 8, 10, 11, 13, 14, 15)])

# fwrite(cur_cv_grid, "DRP/slurm/drp_cv_grid.csv", col.names = F)

# 

# cur_cv_grid[V6 %like% ".*ResponseOnly.*"]

# fwrite(cur_cv_grid[V6 %like% ".*ResponseOnly.*" & V5 != "drug cnv" & V15 == 0], "DRP/slurm/drp_cv_grid.csv", col.names = F)

# fwrite(cur_cv_grid[!(V6  %like% ".*ResponseOnly.*" & V5 == "drug cnv")], "DRP/slurm/drp_cv_grid.csv", col.names = F)

# fwrite(cur_cv_grid[!(V6  %like% ".*ResponseOnly.*" & V5 == "drug cnv") & !(V6 %like% "OneHotDrugs")], "DRP/slurm/drp_infer_grid.csv", col.names = F)

# 

# cur_cv_grid <- fread("DRP/slurm/drp_cv_grid.csv")

# cur_cv_grid$V1 <- gsub(pattern = "CTRP", replacement = "GDSC2", cur_cv_grid$V1)

# cur_cv_grid$V4 <- gsub(pattern = "CTRP", replacement = "GDSC2", cur_cv_grid$V4)

# 

# 

# 

# fwrite(cur_cv_grid, "DRP/slurm/drp_cv_grid.csv", col.names = F)

# Remaining CV Runs ====

cnv_metab_base <- all_param_combos[DATA_TYPES == "drug cnv metab" & PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "rmse" &

                               SUBSET_TYPE == "cell_line" & BOTTLENECK == 1 & FULL == 0 & ONE_HOT_DRUGS == 0]

cnv_sum_lds_gnn <- all_param_combos[DATA_TYPES == "gnndrug cnv" & PRETRAIN == 0 & (MERGE_METHOD == "sum") & LOSS_TYPE == "weighted_rmse" &

                                      SUBSET_TYPE == "cell_line" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

cnv_lmf_base_gnn <- all_param_combos[DATA_TYPES == "gnndrug cnv" & PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "rmse" &

                                      SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

hist_rppa_trifecta <- all_param_combos[DATA_TYPES == "gnndrug hist rppa" & PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" &

                                         SUBSET_TYPE %in% c("cell_line", "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

mirna_hist_trifecta <- all_param_combos[DATA_TYPES == "gnndrug mirna hist" & PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" &

                                         SUBSET_TYPE %in% c("cell_line") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

mirna_lmf_base_gnn <- all_param_combos[DATA_TYPES == "gnndrug mirna" & PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "rmse" &

                                       SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

mirna_rppa_trifecta <- all_param_combos[DATA_TYPES == "gnndrug mirna rppa" & PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" &

                                         SUBSET_TYPE %in% c("cell_line", "drug") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

mut_cnv_trifecta <- all_param_combos[DATA_TYPES == "gnndrug mut cnv" & PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" &

                                         SUBSET_TYPE %in% c("both") & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

mut_base_lds_gnn <- all_param_combos[DATA_TYPES == "gnndrug mut" & PRETRAIN == 0 & (MERGE_METHOD == "concat") & LOSS_TYPE == "weighted_rmse" &

                                       SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

prot_lmf_base_gnn <- all_param_combos[DATA_TYPES == "gnndrug prot" & PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "rmse" &

                                       SUBSET_TYPE == "drug" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

stragglers <- rbindlist(

  list(

    cnv_metab_base,

    cnv_sum_lds_gnn,

    cnv_lmf_base_gnn,

    hist_rppa_trifecta,

    mirna_hist_trifecta,

    mirna_lmf_base_gnn,

    mirna_rppa_trifecta,

    mut_cnv_trifecta,

    mut_base_lds_gnn,

    prot_lmf_base_gnn

  )

)

# combos <- all_param_combos[PRETRAIN == 0 & (MERGE_METHOD == "lmf") & LOSS_TYPE == "weighted_rmse" & SUBSET_TYPE == "both" & BOTTLENECK == 0 & FULL == 0 & ONE_HOT_DRUGS == 0]

stragglers <- stragglers[, !c("ENCODER_TRAIN", "ONE_HOT_DRUGS")]

fwrite(combos, "DRP/slurm/grids/drp_opt_stragglers.csv", col.names = F)