spectralis_config.yaml

### PATHS
#binreclass_model_path: 'spectralis_binreclass.pt'
#scorer_path: 'spectralis_score.pkl'
binreclass_model_path: '/s/project/denovo-prosit/JohannesHingerl/models/focal_loss_wang_jit_model.pt'
scorer_path: '/s/project/denovo-prosit/data/PXD010154/RF_models/wang_models/withP2P_logLev_wSimulatedDataset_updatedFeats_wCasanovo_wGA_wSimData/BEST_REL_PERF__rf_model_NTREES86_MINSPLIT4_MINLEAF112_MAXFEAT36_MAXDEPTH175.pkl'


### BIN RECLASSIFICATION
BATCH_SIZE: 256

BIN_RESOLUTION: 1
MAX_MZ_BIN: 2000

N_CHANNELS: 24
N_CONVS: 16
DROPOUT: 0.35108249289592314
KERNEL_SIZE: 3
BATCH_NORM: True
ION_TYPES: ['y', 'b']
ION_CHARGES: [1]
ADD_INPUT_TO_END: True

add_intensity_diff: False
add_precursor_range: False
log_transform: False
sqrt_transform: False
add_leftmost_rightmost: True

## training params
focal_loss: True
learning_rate: 0.00004 #4e-5
n_epochs: 30

### GUIDED MUTATIONS
bin_prob_threshold: 0.35
input_bin_weight: 0.1

### SCORING
change_prob_thresholds: [0.3 , 0.4, 0.45, 0.5, 0.55, 0.6]
max_delta_ppm: 0.00002
min_intensity: 0.02

### GA only
POPULATION_SIZE: 64
ELITE_RATIO: 0.3
NUM_GEN: 2
TEMPERATURE: 10
MIN_SCORE: -2
MAX_SCORE: -1
cache_scores: True

### all
num_cores: -1
write_pop_to_file: False
prosit_ce: 0.32

verbose: False
interpret_c_as_fix: True