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experiments.py
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experiments.py
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# encoding: utf-8
"""
Script to carry out comparison experiments with several linear/logistic
regression methods, functional and otherwise.
Our Bayesian methods are fitted with all the hyperparameters specified,
without a cross-validation loop.
For more information, run `python experiments.py -h`.
Example:
`python experiments.py linear rkhs --kernel fbm --nleaves-max 5 --n-reps 5`
"""
import argparse
import sys
import time
from collections import defaultdict
import numpy as np
import pandas as pd
from scipy.stats import trim_mean
from sklearn.model_selection import (
KFold,
StratifiedKFold,
train_test_split,
)
from eryn.ensemble import EnsembleSampler
from eryn.moves import CombineMove, StretchMove
from eryn.state import State
from rkbfr_jump import chain_utils, run_utils, utility
from rkbfr_jump import simulation_utils as simulation
from rkbfr_jump.likelihood import RKHSLikelihoodLinear, RKHSLikelihoodLogistic
from rkbfr_jump.moves import GroupMoveRKHS, MTRJMoveRKHS, RJMoveRKHS
from rkbfr_jump.parameters import ThetaSpace
from rkbfr_jump.prior import RKHSPriorLinear, RKHSPriorLogistic
from rkbfr_jump.update import AdjustStretchScaleCombineMove
###################################################################
# GLOBAL CONFIGURATION
###################################################################
# Floating point precision for display
np.set_printoptions(precision=4, suppress=True)
pd.set_option("display.precision", 4)
pd.set_option("display.max_columns", 80)
pd.set_option("styler.format.precision", 4)
# I/O behavior
PRINT_TO_FILE = False
SAVE_RESULTS = False
PRINT_PATH = "results/scores/"
SAVE_PATH = PRINT_PATH
# Prediction algorithms
RUN_REF_ALGS = True
RUN_SUMMARY_ALGS = True
# Prediction parameters
NFOLDS_CV = 10
SCORE_NAME_LINEAR = "RMSE"
# Parameter space
TRANSFORM_SIGMA = True
MIN_DIST_TAU = 1
###################################################################
# CMD ARGUMENT PARSING FUNCTION
###################################################################
def get_arg_parser():
parser = argparse.ArgumentParser(
"Bayesian RKHS-based Functional Regression with RJMCMC"
)
data_group = parser.add_mutually_exclusive_group(required=True)
# Mandatory arguments
parser.add_argument(
"kind", help="type of problem to solve", choices=["linear", "logistic"]
)
parser.add_argument(
"data", help="type of data to use", choices=["rkhs", "l2", "mixture", "real"]
)
data_group.add_argument(
"--kernel",
help="name of kernel to use in simulations",
choices=["ou", "sqexp", "fbm", "bm", "gbm", "homoscedastic", "heteroscedastic"],
)
data_group.add_argument(
"--data-name",
help="name of data set to use as real data",
choices=["tecator", "moisture", "sugar", "medflies", "growth", "phoneme"],
)
# Optional experiment arguments
parser.add_argument(
"-r",
"--nreps",
type=int,
default=1,
help="number of random train/test splits for robustness",
)
# Optional dataset arguments
parser.add_argument(
"-n", "--nsamples", type=int, default=300, help="number of functional samples"
)
parser.add_argument(
"-N",
"--ngrid",
type=int,
default=100,
help="number of grid points for functional regressors",
)
parser.add_argument(
"--smoothing",
action="store_true",
help="smooth functional data as part of preprocessing",
)
parser.add_argument(
"--train-size",
type=float,
default=2 / 3,
help="fraction of data used for training",
)
parser.add_argument(
"--noise",
type=float,
default=0.05,
help="fraction of noise for logistic synthetic data",
)
# Optional sampler arguments
parser.add_argument(
"-p",
"--nleaves-max",
type=int,
default=5,
help="maximum value of p (number of components)",
)
parser.add_argument(
"--nwalkers",
type=int,
default=32,
help="number of independent chains in MCMC algorithm",
)
parser.add_argument(
"--ntemps",
type=int,
default=5,
help="number of temperatures in MCMC algorithm",
)
parser.add_argument(
"--nsteps",
type=int,
default=500,
help="number of iterations in MCMC algorithm",
)
parser.add_argument(
"--nburn",
type=int,
default=500,
help="number of initial samples to discard in MCMC algorithm",
)
parser.add_argument(
"--num-try",
type=int,
default=2,
help="number of tries in Multiple Try RJ scheme (1 for no MT)",
)
parser.add_argument(
"--scale-prior-beta",
type=float,
default=2.5,
help="Scale for the vague prior on beta",
)
parser.add_argument(
"--lambda-p",
type=int,
default=0,
help="parameter lambda for the prior on p (0 means uniform prior)",
)
parser.add_argument(
"--leaf-by-leaf",
action="store_true",
help="whether to sample in a leaf-by-leaf manner in the in-model moves of the components",
)
# Optional prediction arguments
parser.add_argument(
"--prediction-noise",
action="store_true",
help="whether to include noise in the predictions: add the value of sigma2"
" in the linear case or sample from a Bernoulli in the logistic case",
)
# Optional misc. arguments
parser.add_argument("-s", "--seed", type=int, help="random seed")
parser.add_argument(
"-v",
"--verbose",
type=int,
choices=[0, 1, 2],
const=1,
default=0,
nargs="?",
help="set verbosity level",
)
return parser
###################################################################
# MAIN FUNCTION
###################################################################
def main():
"""Bayesian RKHS-based Functional Regression with RJMCMC"""
##
# SET PARAMETER VALUES
##
# --- Parse command-line arguments
parser = get_arg_parser()
args = parser.parse_args()
# --- Generic parameters
# Randomness and reproducibility
seed = args.seed
np.random.seed(seed)
rng = np.random.default_rng(seed)
# Linear or logistic problem
kind = args.kind
# CV parameters
if kind == "linear":
cv_folds = KFold(NFOLDS_CV, shuffle=True, random_state=seed)
else:
cv_folds = StratifiedKFold(NFOLDS_CV, shuffle=True, random_state=seed)
# Score and columns names for the results dataframes
if kind == "linear":
score_name = SCORE_NAME_LINEAR
column_names_split = ["Estimator", "Features", "Noise", "RMSE", "rRMSE"]
else:
score_name = "Acc"
column_names_split = ["Estimator", "Features", "Noise", "Acc"]
column_names_mean = [
"Estimator",
"Mean features",
"SD features",
f"Mean {score_name}",
f"SD {score_name}",
]
sort_by_split = -2 if kind == "linear" else -1
# --- Dataset generation parameters
mean_vector = None
tau_range = (0, 1)
beta_coef_true = (
simulation.cholaquidis_scenario3
) # True coefficient function for L2 model
beta_true = [-5.0, 5.0, 10.0] # True components for RKHS model
tau_true = [0.1, 0.6, 0.8] # True time instants for RKHS model
smoothing_params = np.logspace(-2, 2, 50)
# --- Bayesian model parameters
relabel_strategy = "auto"
df_prior_beta = 5
scale_prior_beta = args.scale_prior_beta
scale_prior_alpha0 = 10
lambda_p = args.lambda_p if args.lambda_p > 0 else None # 0 means uniform prior
summary_statistics = [
np.mean,
lambda x, axis: trim_mean(x, 0.1),
np.median,
lambda x, axis: np.apply_along_axis(utility.mode_kde, axis=axis, arr=x),
]
# --- Eryn sampler parameters
branch_names = ["components", "common"]
nleaves_max = {"components": args.nleaves_max, "common": 1}
nleaves_min = {"components": 1, "common": 1}
ndims = {"components": 2, "common": 2 if kind == "linear" else 1}
nwalkers = args.nwalkers
ntemps = args.ntemps
nsteps = args.nsteps
nburn = args.nburn
thin_by = 1
num_try = args.num_try # Number of tries for MT RJMCMC
group_move_leaf_by_leaf = args.leaf_by_leaf
##
# GET DATASET
##
# Get dataset parameters
is_simulated_data = not args.data == "real"
if is_simulated_data:
model_type = args.data
else:
model_type = args.data_name
if args.kernel == "ou":
kernel_fn = simulation.ornstein_uhlenbeck_kernel
elif args.kernel == "sqexp":
kernel_fn = simulation.squared_exponential_kernel
elif args.kernel == "bm":
kernel_fn = simulation.brownian_kernel
elif args.kernel == "fbm":
kernel_fn = simulation.fractional_brownian_kernel
else: # gbm or mixture or real data
kernel_fn = None
ngrid = args.ngrid
nsamples = args.nsamples
# Retrieve data
if kind == "linear":
regressor_type = "gbm" if args.kernel == "gbm" else "gp"
x_fd, y, grid = simulation.get_data_linear(
is_simulated_data,
regressor_type,
model_type,
nsamples,
ngrid,
mean_vector=mean_vector,
kernel_fn=kernel_fn,
beta_coef_true=beta_coef_true,
beta_tau_true=[beta_true, tau_true],
tau_range=tau_range,
rng=rng,
)
else: # logistic
if args.data == "mixture":
kernel_fn = simulation.brownian_kernel
if args.kernel == "homoscedastic":
kernel_fn2 = kernel_fn
half_ngrid = ngrid // 2
mean_vector2 = np.concatenate(
( # 0 until 0.5, then 0.75t
np.full(half_ngrid, 0),
0.75
* np.linspace(tau_range[0], tau_range[1], ngrid - half_ngrid),
)
)
else: # heteroscedastic
mean_vector2 = None
def kernel_fn2(s, t):
return simulation.brownian_kernel(s, t, 2.0)
else:
mean_vector2 = None
kernel_fn2 = None
x_fd, y, grid = simulation.get_data_logistic(
is_simulated_data,
model_type,
nsamples,
ngrid,
mean_vector=mean_vector,
kernel_fn=kernel_fn,
beta_coef_true=beta_coef_true,
beta_tau_true=[beta_true, tau_true],
noise=args.noise,
tau_range=tau_range,
mean_vector2=mean_vector2,
kernel_fn2=kernel_fn2,
rng=rng,
)
if not is_simulated_data: # Update dataset parameters
ngrid = len(grid)
nsamples = len(x_fd)
##
# GET PARAMETER SPACE
##
if kind == "linear":
theta_space = ThetaSpace(
grid,
names=["b", "t", "alpha0", "sigma2"],
idx=[0, 1, 0, 1],
transform_sigma=TRANSFORM_SIGMA,
)
else: # logistic
theta_space = ThetaSpace(
grid,
names=["b", "t", "alpha0"],
idx=[0, 1, 0],
)
##
# RANDOM TRAIN/TEST SPLITS LOOP
##
ref_scores = defaultdict(lambda: ([], [])) # ([nfeatures], [scores])
eryn_scores = defaultdict(lambda: ([], []))
exec_times = np.zeros((args.nreps, 2)) # (splits, (ref, eryn))
try:
for rep in range(args.nreps):
# --- Train/test split and preprocess data
X_train_fd, X_test_fd, y_train, y_test = train_test_split(
x_fd,
y,
train_size=args.train_size,
stratify=None if kind == "linear" else y,
random_state=seed + rep,
)
# Smooth data
if args.smoothing:
X_train_fd, X_test_fd = simulation.smooth_data(
X_train_fd, X_test_fd, smoothing_params
)
# We always assume that the regressors are centered
X_m = X_train_fd.mean(axis=0)
X_train_fd = X_train_fd - X_m
X_test_fd = X_test_fd - X_m
# Get data matrices
X_train = X_train_fd.data_matrix.reshape(-1, ngrid)
X_test = X_test_fd.data_matrix.reshape(-1, ngrid)
# Scale training data for our methods
if kind == "linear":
X_train_std_orig = np.std(X_train, axis=0)
X_train_scaled = X_train / X_train_std_orig
y_train_std_orig = np.std(y_train)
y_train_scaled = y_train / y_train_std_orig
else: # logistic
X_train_std_orig = np.std(X_train, axis=0)
X_train_scaled = 0.5 * X_train / X_train_std_orig
##
# RUN REFERENCE ALGORITHMS
##
if RUN_REF_ALGS:
start = time.time()
# --- Get reference models
if kind == "linear":
est_ref = run_utils.get_reference_models_linear(
args.nleaves_max, seed + rep
)
else:
est_ref = run_utils.get_reference_models_logistic(
args.nleaves_max, seed + rep
)
if args.verbose > 0:
print(f"(It. {rep + 1}/{args.nreps}) Running reference models...")
# --- Fit models (through CV+refitting) and predict on test set
df_ref_split, _ = run_utils.cv_sk(
est_ref,
X_train_fd,
y_train,
X_test_fd,
y_test,
cv_folds,
kind=kind,
n_jobs=-1,
column_names=[col for col in column_names_split if col != "Noise"],
sort_by=sort_by_split,
verbose=args.verbose > 1,
)
if args.verbose > 1:
print()
print(df_ref_split.to_string(index=False, col_space=9), "\n")
# --- Save score of best models
for name, features, score in df_ref_split[
["Estimator", "Features", score_name]
].values:
ref_scores[name][0].append(features)
ref_scores[name][1].append(score)
# --- Measure time
exec_times[rep, 0] = time.time() - start
##
# RUN ERYN ALGORITHMS
##
start = time.time()
if args.verbose > 0:
print(f"(It. {rep + 1}/{args.nreps}) Running Bayesian RKHS models...")
# --- Define prior distributions and likelihood
if kind == "linear":
priors = {
"all_models_together": RKHSPriorLinear(
theta_space,
sd_beta=scale_prior_beta,
lambda_p=lambda_p,
min_dist_tau=MIN_DIST_TAU,
)
}
ll = RKHSLikelihoodLinear(theta_space, X_train_scaled, y_train_scaled)
else:
priors = {
"all_models_together": RKHSPriorLogistic(
theta_space,
df_beta=df_prior_beta,
scale_beta=scale_prior_beta,
scale_alpha0=scale_prior_alpha0,
lambda_p=lambda_p,
min_dist_tau=MIN_DIST_TAU,
)
}
ll = RKHSLikelihoodLogistic(theta_space, X_train_scaled, y_train)
# --- Setup initial values
coords, inds = chain_utils.setup_initial_coords_and_inds(
ntemps,
nwalkers,
nleaves_max,
ndims,
theta_space,
priors["all_models_together"],
y_train, # not scaled
y_train_std_orig if kind == "linear" else None,
seed + rep,
kind=kind,
)
# --- Setup moves and update functions
# In-model move for alpha0 and sigma2
move_stretch = StretchMove(gibbs_sampling_setup="common", a=2)
# Sample all parameters leaf by leaf in the components branch
gibbs_sampling_setup_group = [
(
"components",
np.zeros(
(nleaves_max["components"], ndims["components"]), dtype=bool
),
)
for _ in range(nleaves_max["components"])
]
for i in range(nleaves_max["components"]):
gibbs_sampling_setup_group[i][-1][i] = True
# In-model move for b and t
move_group = GroupMoveRKHS(
theta_space,
dist_measure="beta",
nfriends=nwalkers,
n_iter_update=100,
gibbs_sampling_setup=gibbs_sampling_setup_group
if group_move_leaf_by_leaf
else "components",
a=2,
)
# MT RJ move: generate from prior
rjmoveMTRKHS = MTRJMoveRKHS(
priors["all_models_together"],
nleaves_max=nleaves_max,
nleaves_min=nleaves_min,
rj=True,
gibbs_sampling_setup="components", # Do not specify this if using dependent prior on beta
num_try=num_try,
)
# RJ move: generate from prior
rjmoveRKHS = RJMoveRKHS(
priors["all_models_together"],
nleaves_max=nleaves_max,
nleaves_min=nleaves_min,
rj=True,
gibbs_sampling_setup="components", # Do not specify this if using dependent prior on beta
)
# Update function for the parameter 'a' in the in-model moves
update_fn_group = AdjustStretchScaleCombineMove(
idx_moves=[0, 1],
target_acceptance=0.3,
max_factor=0.1,
supression_factor=0.1,
min_a=1.1,
)
update_iters = 100
# --- Posterior sampling with Eryn (RJMCMC)
ensemble = EnsembleSampler(
nwalkers,
ndims,
ll.evaluate_vectorized,
priors,
vectorize=True,
provide_groups=True,
tempering_kwargs=dict(ntemps=ntemps),
nbranches=len(branch_names),
branch_names=branch_names,
nleaves_max=nleaves_max,
nleaves_min=nleaves_min,
moves=CombineMove([move_group, move_stretch]),
rj_moves=rjmoveMTRKHS
if lambda_p is None and num_try > 1
else rjmoveRKHS,
update_fn=update_fn_group,
update_iterations=update_iters,
)
# Setup starting state
state = State(coords, inds=inds)
# Run the sampler
ensemble.run_mcmc(
state, nsteps, burn=nburn, progress=args.verbose > 1, thin_by=thin_by
)
# --- Post-process the cold chain only
# Get full chain, with shape (nsteps, nwalkers, nleaves_max, ndim) and corresponding indices
(
full_chain_components,
full_chain_common,
inds_components_post,
inds_common_post,
idx_order,
) = chain_utils.get_full_chain_at_T(
ensemble,
theta_space,
X_train_std_orig,
y_train_std_orig if kind == "linear" else None,
T=0,
relabel_strategy=relabel_strategy,
kind=kind,
)
# Get values of leaves (number of components) accross the chain
nleaves_all_T = ensemble.get_nleaves()["components"]
nleaves = nleaves_all_T[:, 0, ...] # T=0
# --- Predict on test set
df_eryn_split = run_utils.compute_eryn_predictions(
full_chain_components,
full_chain_common,
nleaves,
theta_space,
X_test,
y_test,
X_train,
y_train,
summary_statistics,
column_names_split,
cv_folds,
sort_by_split,
RUN_SUMMARY_ALGS,
args.prediction_noise,
seed=seed + rep,
kind=kind,
)
if args.verbose > 1:
print()
print(
df_eryn_split.to_string(index=False, col_space=9),
"\n",
)
# --- Save score of best models
for name, features, score in df_eryn_split[
["Estimator", "Features", score_name]
].values:
eryn_scores[name][0].append(features)
eryn_scores[name][1].append(score)
# --- Measure time
exec_times[rep, 1] = time.time() - start
except KeyboardInterrupt:
print("\n[INFO] Process halted by user. Skipping...")
rep = rep - 1
##
# AVERAGE RESULTS ACROSS SPLITS
##
mean_scores_ref = [
(k, np.mean(v[0]), np.std(v[0]), np.mean(v[1]), np.std(v[1]))
for k, v in ref_scores.items()
]
df_metrics_ref = pd.DataFrame(
mean_scores_ref, columns=column_names_mean
).sort_values("Mean " + score_name, ascending=kind == "linear")
mean_scores_eryn = [
(k, np.mean(v[0]), np.std(v[0]), np.mean(v[1]), np.std(v[1]))
for k, v in eryn_scores.items()
]
df_metrics_eryn = pd.DataFrame(
mean_scores_eryn, columns=column_names_mean
).sort_values("Mean " + score_name, ascending=kind == "linear")
##
# PRINT RESULTS
##
# --- Compose filename
if is_simulated_data:
if args.data == "mixture":
data_name = "mixture_" + args.kernel
elif args.kernel == "gbm":
data_name = "gbm_" + args.data
else:
data_name = "gp_" + kernel_fn.__name__ + "_" + args.data
else:
data_name = args.data_name
if kind == "linear":
prefix_kind = "reg"
else:
prefix_kind = "clf"
filename = prefix_kind + "_" + data_name + "_s_" + str(seed)
# --- Choose printing medium
if PRINT_TO_FILE:
filepath_print = PRINT_PATH + filename + ".out"
print(f"\n* Output saved to file {filepath_print}")
f = open(filepath_print, "w")
original_stdout = sys.stdout
sys.stdout = f # Change the standard output to the file we created
# --- Print model information
if args.verbose == 1 and not PRINT_TO_FILE:
print("\n") # 2 newlines
elif args.verbose > 1 and not PRINT_TO_FILE:
print() # newline
print(
f"*** Bayesian RKHS-based Functional {kind.capitalize()} Regression with RJMCMC ***\n"
)
print("-- GENERAL INFORMATION --")
print(f"Random seed: {seed}")
print(f"Train/test splits: {rep + 1}")
print("\n-- DATASET GENERATION --")
print(f"Total samples: {nsamples}")
print(f"Train size: {len(X_train)}")
print(f"Grid size: {ngrid}")
if args.smoothing:
print("Smoothing: Nadaraya-Watson")
if is_simulated_data:
if args.data == "mixture":
if args.kernel == "homoscedastic":
print("Model type: BM(0, 1) + BM(m(t), 1)")
else:
print("Model type: BM(0, 1) + BM(0, 2)")
else:
if args.kernel == "gbm":
print("X ~ GBM(0, 1)")
else:
print(f"X ~ GP(0, {kernel_fn.__name__})")
print(f"Model type: {args.data.upper()}")
else:
print(f"Real data name: {args.data_name}")
if kind == "logistic":
print(f"Noise: {2*int(100*args.noise)}%")
print("\n-- BAYESIAN RKHS MODEL --")
print("Max. number of components (p):", args.nleaves_max)
print(
"Prior p:",
f"U[1, {args.nleaves_max}]" if lambda_p is None else f"Poisson({lambda_p})",
)
if kind == "linear":
print(f"Prior beta: N(mu=0, sd={scale_prior_beta})")
else:
print(f"Prior beta: t(df={df_prior_beta}, scale={scale_prior_beta})")
print("Transform sigma:", TRANSFORM_SIGMA)
print("Min. distance tau:", MIN_DIST_TAU)
print("Prediction noise:", args.prediction_noise)
# --- Print MCMC method information and results
if rep + 1 > 0:
print("\n-- ERYN SAMPLER --")
print(f"Walkers: {nwalkers}")
print(f"Temps: {ntemps}")
print(f"Burn: {nburn}")
print(f"Steps: {nsteps}")
print(f"Num try: {num_try if lambda_p is None else 1}")
if RUN_REF_ALGS:
print("\n-- RESULTS REFERENCE METHODS --")
print(
"Mean split execution time: "
f"{exec_times[:rep + 1, 0].mean():.3f}"
f"±{exec_times[:rep + 1, 0].std():.3f} s"
)
print(
"Total execution time: "
f"{exec_times[:rep + 1, 0].sum()/60.:.3f} min\n"
)
print(df_metrics_ref.to_string(index=False, col_space=7))
print("\n-- RESULTS ERYN METHODS--")
print(
"Mean split execution time: "
f"{exec_times[:rep + 1, 1].mean():.3f}"
f"±{exec_times[:rep + 1, 1].std():.3f} s"
)
print("Total execution time: " f"{exec_times[:rep + 1, 1].sum()/60.:.3f} min\n")
print(df_metrics_eryn.to_string(index=False, col_space=7))
if PRINT_TO_FILE:
f.close()
sys.stdout = original_stdout
##
# SAVE RESULTS
##
try:
if SAVE_RESULTS and rep + 1 > 0:
# Save all the results dataframe in one CSV file
filepath_save = SAVE_PATH + filename + ".csv"
df_results_all = [df_metrics_eryn]
if RUN_REF_ALGS:
df_results_all += [df_metrics_ref]
df_save = pd.concat(df_results_all, axis=0, ignore_index=True)
df_save = df_save.sort_values(
"Mean " + score_name, ascending=kind == "linear"
)
df_save.to_csv(filepath_save, index=False)
if not PRINT_TO_FILE:
print() # newline
print(f"* Numerical results saved to file {filepath_save}")
except Exception as ex:
print(ex)
if __name__ == "__main__":
main()