From 83cef7659fd7e26bd8aeb5c8ae93b318be8243a9 Mon Sep 17 00:00:00 2001 From: Markus Haak Date: Thu, 20 Jul 2023 17:44:36 +0200 Subject: [PATCH 1/9] losses and global seeding --- dlomix/losses/__init__.py | 2 ++ dlomix/losses/conformal.py | 0 dlomix/losses/quantile.py | 0 dlomix/utils.py | 17 +++++++++++++++++ 4 files changed, 19 insertions(+) create mode 100644 dlomix/losses/conformal.py create mode 100644 dlomix/losses/quantile.py diff --git a/dlomix/losses/__init__.py b/dlomix/losses/__init__.py index 81bafa1b..24ef54ba 100644 --- a/dlomix/losses/__init__.py +++ b/dlomix/losses/__init__.py @@ -1,3 +1,5 @@ from .intensity import masked_spectral_distance, masked_pearson_correlation_distance +from .quantile import QuantileLoss +from .conformal import IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile __all__ = [masked_spectral_distance, masked_pearson_correlation_distance] diff --git a/dlomix/losses/conformal.py b/dlomix/losses/conformal.py new file mode 100644 index 00000000..e69de29b diff --git a/dlomix/losses/quantile.py b/dlomix/losses/quantile.py new file mode 100644 index 00000000..e69de29b diff --git a/dlomix/utils.py b/dlomix/utils.py index 76e183a3..037520d8 100644 --- a/dlomix/utils.py +++ b/dlomix/utils.py @@ -1,5 +1,8 @@ import pickle import numpy as np +import tensorflow as tf +import os +import random def save_obj(obj, name): @@ -14,3 +17,17 @@ def load_obj(name): def convert_nested_list_to_numpy_array(nested_list, dtype=np.float32): return np.array([np.array(x, dtype=dtype) for x in nested_list]) + + +def set_global_seed(seed=42): + # https://stackoverflow.com/questions/36288235/how-to-get-stable-results-with-tensorflow-setting-random-seed + os.environ['PYTHONHASHSEED'] = str(seed) + random.seed(seed) + tf.random.set_seed(seed) + np.random.seed(seed) + + os.environ['TF_DETERMINISTIC_OPS'] = '1' + os.environ['TF_CUDNN_DETERMINISTIC'] = '1' + + tf.config.threading.set_inter_op_parallelism_threads(1) + tf.config.threading.set_intra_op_parallelism_threads(1) \ No newline at end of file From abe36d471be4cd19295864ec8582123232f9e453 Mon Sep 17 00:00:00 2001 From: Markus Haak Date: Thu, 20 Jul 2023 17:47:25 +0200 Subject: [PATCH 2/9] changed imports --- dlomix/losses/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dlomix/losses/__init__.py b/dlomix/losses/__init__.py index 24ef54ba..3cb4c963 100644 --- a/dlomix/losses/__init__.py +++ b/dlomix/losses/__init__.py @@ -2,4 +2,4 @@ from .quantile import QuantileLoss from .conformal import IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile -__all__ = [masked_spectral_distance, masked_pearson_correlation_distance] +__all__ = [masked_spectral_distance, masked_pearson_correlation_distance, QuantileLoss, IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile] From ad1c906a10265e5128b1c83ed540dc27b4877894 Mon Sep 17 00:00:00 2001 From: Markus Haak Date: Thu, 20 Jul 2023 17:53:33 +0200 Subject: [PATCH 3/9] added quantile loss --- dlomix/losses/conformal.py | 96 ++++++++++++++++++++++++++++++++++++++ dlomix/losses/quantile.py | 20 ++++++++ 2 files changed, 116 insertions(+) diff --git a/dlomix/losses/conformal.py b/dlomix/losses/conformal.py index e69de29b..844ef861 100644 --- a/dlomix/losses/conformal.py +++ b/dlomix/losses/conformal.py @@ -0,0 +1,96 @@ +import tensorflow as tf + +class IntervalSize(tf.keras.losses.Loss): + ''' + Size of the prediction interval. + ''' + def __init__(self, name="interval_size", **kwargs): + super().__init__(name=name, **kwargs) + + def call(self, y_true, y_pred): + interval_size = tf.subtract(y_pred[:,1], y_pred[:,0]) + return interval_size + + def get_config(self): + config = {} + base_config = super().get_config() + return {**base_config, **config} + + +class AbsoluteIntervalSize(tf.keras.losses.Loss): + ''' + Absolute size of the prediction interval. + ''' + def __init__(self, name="abs_interval_size", **kwargs): + super().__init__(name=name, **kwargs) + + def call(self, y_true, y_pred): + abs_interval_size = tf.math.abs(tf.subtract(y_pred[:,1], y_pred[:,0])) + return abs_interval_size + + def get_config(self): + config = {} + base_config = super().get_config() + return {**base_config, **config} + + +class RelativeCentralDistance(tf.keras.losses.Loss): + ''' + Distance of the true value from the center of the prediction intverval, + divided by half of the the prediction interval size. + The result is 0 if true value is at center of the prediction interval, + 1 if at (symm.) interval boundary and >1 else. + ''' + def __init__(self, name="relative_central_distance", **kwargs): + super().__init__(name=name, **kwargs) + + def call(self, y_true, y_pred): + # absolute distance between the two interval boundaries + # (if upper boudary is below lower, this is nevertheless positive) + interval_size = tf.math.abs(tf.subtract(y_pred[:,1], y_pred[:,0])) + # absolute distance of the true value from the inverval center/mean + central_dist = tf.math.abs(tf.subtract(y_true[:,0], tf.math.reduce_mean(y_pred, axis=-1))) + # divide by half of interval size + res = tf.divide(central_dist, tf.divide(interval_size, 2.)) + indices = tf.where(tf.math.is_inf(res)) + return tf.tensor_scatter_nd_update( + res, + indices, + tf.ones((tf.shape(indices)[0])) * 0. + ) + + def get_config(self): + config = {} + base_config = super().get_config() + return {**base_config, **config} + + +class ConformalScore(tf.keras.losses.Loss): + def __init__(self, name="conformal_score", **kwargs): + super().__init__(name=name, **kwargs) + + def call(self, y_true, y_pred): + return tf.reduce_max(tf.stack([tf.subtract(y_pred, y_true)[:,0], -tf.subtract(y_pred, y_true)[:,1]], 1), -1) + + def get_config(self): + config = {} + base_config = super().get_config() + return {**base_config, **config} + + +class ConformalQuantile(tf.keras.losses.Loss): + def __init__(self, alpha=0.1, name="conformal_quantile", **kwargs): + super().__init__(name=name, **kwargs) + self.alpha = alpha + + def call(self, y_true, y_pred): + scores = tf.reduce_max(tf.stack([tf.subtract(y_pred, y_true)[:,0], -tf.subtract(y_pred, y_true)[:,1]], 1), -1) + n = tf.cast(tf.shape(y_true)[0], tf.float32) #without casting to float, next line throws an error + q = tf.math.ceil((n + 1.)*(1. - self.alpha)) / n + tfp_quantile = tf.sort(scores, axis=-1, direction='ASCENDING', name=None)[int(q * n)] + return tfp_quantile + + def get_config(self): + config = {'alpha' : self.alpha} + base_config = super().get_config() + return {**base_config, **config} \ No newline at end of file diff --git a/dlomix/losses/quantile.py b/dlomix/losses/quantile.py index e69de29b..f3ed451f 100644 --- a/dlomix/losses/quantile.py +++ b/dlomix/losses/quantile.py @@ -0,0 +1,20 @@ +import tensorflow as tf + +class QuantileLoss(tf.keras.losses.Loss): + ''' + Quantile loss (pinball loss) + ''' + def __init__(self, quantile=tf.constant([[0.1, 0.9]]), name="quantile_loss", **kwargs): + super().__init__(name=name, **kwargs) + self.quantile = quantile + + def call(self, y_true, y_pred): + err = tf.subtract(y_true, y_pred) + return tf.reduce_sum(tf.maximum(self.quantile * err, (self.quantile - 1) * err), axis=-1) + + def get_config(self): + config = { + 'quantile': self.quantile + } + base_config = super().get_config() + return {**base_config, **config} \ No newline at end of file From c2965e6f79dc63e3d6a154fd96aba685e618cfdd Mon Sep 17 00:00:00 2001 From: Markus Haak Date: Thu, 20 Jul 2023 18:46:02 +0200 Subject: [PATCH 4/9] renameing --- dlomix/losses/__init__.py | 2 +- .../{conformal.py => interval_conformal.py} | 17 ++++++++++++----- 2 files changed, 13 insertions(+), 6 deletions(-) rename dlomix/losses/{conformal.py => interval_conformal.py} (81%) diff --git a/dlomix/losses/__init__.py b/dlomix/losses/__init__.py index 3cb4c963..39332585 100644 --- a/dlomix/losses/__init__.py +++ b/dlomix/losses/__init__.py @@ -1,5 +1,5 @@ from .intensity import masked_spectral_distance, masked_pearson_correlation_distance from .quantile import QuantileLoss -from .conformal import IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile +from .interval_conformal import IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile __all__ = [masked_spectral_distance, masked_pearson_correlation_distance, QuantileLoss, IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile] diff --git a/dlomix/losses/conformal.py b/dlomix/losses/interval_conformal.py similarity index 81% rename from dlomix/losses/conformal.py rename to dlomix/losses/interval_conformal.py index 844ef861..a0f601a0 100644 --- a/dlomix/losses/conformal.py +++ b/dlomix/losses/interval_conformal.py @@ -66,11 +66,14 @@ def get_config(self): class ConformalScore(tf.keras.losses.Loss): + ''' + Computes conformal scores for prediction intervals pred_intervals and true values y_true. + ''' def __init__(self, name="conformal_score", **kwargs): super().__init__(name=name, **kwargs) - def call(self, y_true, y_pred): - return tf.reduce_max(tf.stack([tf.subtract(y_pred, y_true)[:,0], -tf.subtract(y_pred, y_true)[:,1]], 1), -1) + def call(self, y_true, pred_intervals): + return tf.reduce_max(tf.stack([tf.subtract(pred_intervals, y_true)[:,0], -tf.subtract(pred_intervals, y_true)[:,1]], 1), -1) def get_config(self): config = {} @@ -79,14 +82,18 @@ def get_config(self): class ConformalQuantile(tf.keras.losses.Loss): + ''' + Computes the conformal quantile based on the distribution of conformal scores + for prediction intervals pred_intervals and true values y_true. + ''' def __init__(self, alpha=0.1, name="conformal_quantile", **kwargs): super().__init__(name=name, **kwargs) self.alpha = alpha - def call(self, y_true, y_pred): - scores = tf.reduce_max(tf.stack([tf.subtract(y_pred, y_true)[:,0], -tf.subtract(y_pred, y_true)[:,1]], 1), -1) + def call(self, y_true, pred_intervals): + scores = tf.reduce_max(tf.stack([tf.subtract(pred_intervals, y_true)[:,0], -tf.subtract(pred_intervals, y_true)[:,1]], 1), -1) n = tf.cast(tf.shape(y_true)[0], tf.float32) #without casting to float, next line throws an error - q = tf.math.ceil((n + 1.)*(1. - self.alpha)) / n + q = tf.math.ceil((n + 1.) * (1. - self.alpha)) / n tfp_quantile = tf.sort(scores, axis=-1, direction='ASCENDING', name=None)[int(q * n)] return tfp_quantile From cc51b52bd3e29761106e5e623348c1e0853741fc Mon Sep 17 00:00:00 2001 From: Markus Haak Date: Thu, 20 Jul 2023 19:29:35 +0200 Subject: [PATCH 5/9] add scalar conformal prediction metric --- dlomix/eval/__init__.py | 4 +- dlomix/{losses => eval}/interval_conformal.py | 8 ++-- dlomix/eval/scalar_conformal.py | 38 +++++++++++++++++++ dlomix/losses/__init__.py | 3 +- 4 files changed, 46 insertions(+), 7 deletions(-) rename dlomix/{losses => eval}/interval_conformal.py (93%) create mode 100644 dlomix/eval/scalar_conformal.py diff --git a/dlomix/eval/__init__.py b/dlomix/eval/__init__.py index 4df20838..b5f08758 100644 --- a/dlomix/eval/__init__.py +++ b/dlomix/eval/__init__.py @@ -1,3 +1,5 @@ from .rt_eval import TimeDeltaMetric +from .interval_conformal import IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, IntervalConformalScore, IntervalConformalQuantile +from .scalar_conformal import ScalarConformalScore, ScalarConformalQuantile -__all__ = [TimeDeltaMetric] +__all__ = [TimeDeltaMetric, IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, IntervalConformalScore, IntervalConformalQuantile, ScalarConformalScore, ScalarConformalQuantile] diff --git a/dlomix/losses/interval_conformal.py b/dlomix/eval/interval_conformal.py similarity index 93% rename from dlomix/losses/interval_conformal.py rename to dlomix/eval/interval_conformal.py index a0f601a0..d2d6ac1b 100644 --- a/dlomix/losses/interval_conformal.py +++ b/dlomix/eval/interval_conformal.py @@ -65,11 +65,11 @@ def get_config(self): return {**base_config, **config} -class ConformalScore(tf.keras.losses.Loss): +class IntervalConformalScore(tf.keras.losses.Loss): ''' Computes conformal scores for prediction intervals pred_intervals and true values y_true. ''' - def __init__(self, name="conformal_score", **kwargs): + def __init__(self, name="interval_conformal_score", **kwargs): super().__init__(name=name, **kwargs) def call(self, y_true, pred_intervals): @@ -81,12 +81,12 @@ def get_config(self): return {**base_config, **config} -class ConformalQuantile(tf.keras.losses.Loss): +class IntervalConformalQuantile(tf.keras.losses.Loss): ''' Computes the conformal quantile based on the distribution of conformal scores for prediction intervals pred_intervals and true values y_true. ''' - def __init__(self, alpha=0.1, name="conformal_quantile", **kwargs): + def __init__(self, alpha=0.1, name="interval_conformal_quantile", **kwargs): super().__init__(name=name, **kwargs) self.alpha = alpha diff --git a/dlomix/eval/scalar_conformal.py b/dlomix/eval/scalar_conformal.py new file mode 100644 index 00000000..72de4168 --- /dev/null +++ b/dlomix/eval/scalar_conformal.py @@ -0,0 +1,38 @@ +import tensorflow as tf + +class ScalarConformalScore(tf.keras.losses.Loss): + ''' + Computes conformal scores for predicted scalar error estimates pred_err and true values y_true. + ''' + def __init__(self, name="scalar_conformal_scores", **kwargs): + super().__init__(name=name, **kwargs) + + def call(self, y_true, pred_err): + scores = tf.divide(tf.math.abs(y_true - pred_err[:,0]), pred_err[:,1]) + return scores + + def get_config(self): + config = {} + base_config = super().get_config() + return {**base_config, **config} + +class ScalarConformalQuantile(tf.keras.losses.Loss): + ''' + Computes the conformal quantile based on the distribution of conformal scores + for scalar error estimates pred_err and true values y_true. + ''' + def __init__(self, alpha=0.1, name="scalar_conformal_quantile", **kwargs): + super().__init__(name=name, **kwargs) + self.alpha = alpha + + def call(self, y_true, pred_err): + scores = tf.divide(tf.math.abs(y_true - pred_err[:,0]), pred_err[:,1]) + n = tf.cast(tf.shape(y_true)[0], tf.float32) #without casting to float, next line throws an error + q = tf.math.ceil((n + 1.)*(1. - self.alpha)) / n + tfp_quantile = tf.sort(scores, axis=-1, direction='ASCENDING', name=None)[int(q * n)] + return tfp_quantile + + def get_config(self): + config = {'alpha' : self.alpha} + base_config = super().get_config() + return {**base_config, **config} \ No newline at end of file diff --git a/dlomix/losses/__init__.py b/dlomix/losses/__init__.py index 39332585..38b84009 100644 --- a/dlomix/losses/__init__.py +++ b/dlomix/losses/__init__.py @@ -1,5 +1,4 @@ from .intensity import masked_spectral_distance, masked_pearson_correlation_distance from .quantile import QuantileLoss -from .interval_conformal import IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile -__all__ = [masked_spectral_distance, masked_pearson_correlation_distance, QuantileLoss, IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, ConformalScore, ConformalQuantile] +__all__ = [masked_spectral_distance, masked_pearson_correlation_distance, QuantileLoss] From 58e78b00d00e021b14c027a135cce623e852a893 Mon Sep 17 00:00:00 2001 From: Jan-Philipp Leusch Date: Sun, 23 Jul 2023 15:39:38 +0200 Subject: [PATCH 6/9] monte C. D.O. report addition --- dlomix/reports/MonteCarloReport.py | 66 ++++++++++++++++++++++++++++++ dlomix/reports/__init__.py | 2 + 2 files changed, 68 insertions(+) create mode 100644 dlomix/reports/MonteCarloReport.py diff --git a/dlomix/reports/MonteCarloReport.py b/dlomix/reports/MonteCarloReport.py new file mode 100644 index 00000000..6ffd6d7b --- /dev/null +++ b/dlomix/reports/MonteCarloReport.py @@ -0,0 +1,66 @@ +import numpy as np +import pandas as pd +import seaborn as sns +import matplotlib.pyplot as plt + +class MonteCarloReport(): + + @staticmethod + def conformal_scores(avgs, errs, y_true): + return np.abs(y_true - avgs) / errs + + @staticmethod + def plot_conformal_scores(conf_scores, quantile=None, xlim=6, bins=100, range=(0,50)): + fig,ax = plt.subplots() + xmax = conf_scores.std() * xlim + ax.hist(conf_scores[conf_scores < xmax], bins=bins, range=range) + if quantile: + ax.axvline(quantile, color='red', alpha=0.5) + ax.set(xlabel='conformal score', ylabel='# per bin', title=f'conformal scores (<{xlim} std.dev. from mean)') + ax.set_xlim(range) + plt.show() + + @staticmethod + def plot_predictions_with_intervals(test_targets, test_estimates, intervals, label=None): + fig,ax = plt.subplots() + if label: + ax.set_title(label) + p = test_targets.argsort() + ax.plot(test_targets[p], intervals[p, 0], alpha=0.1) + ax.plot(test_targets[p], intervals[p, 1], alpha=0.1) + ax.scatter(test_targets[p], test_estimates[p], s=1, alpha=0.1) + ax.plot((test_targets.min(),test_targets.max()), (test_targets.min(),test_targets.max()), alpha=0.3, color='black', linestyle='--') + ax.set(title=f'{label+" " if label else ""}predictions with error intervals, sorted by RT', + xlabel='true retention time', + ylabel='predicted retention time') + plt.show() + + @staticmethod + def plot_interval_size_dist(intervals, xlim=6., bins=100): + fig,ax = plt.subplots() + sizes = intervals[:,1] - intervals[:,0] + xmin, xmax = sizes.mean() - sizes.std() * xlim, sizes.mean() + sizes.std() * xlim + ax.hist(sizes[(sizes >= xmin) & (sizes <= xmax)], bins=bins) + ax.set(xlabel='interval size', ylabel='# per bin') + plt.show() + + + @staticmethod + def plot_conformalized_interval_size(interval_sizes, xlim=(0, 100), ylim=(0, 150), bins=200, range=(0,100)): + # plot histogram of conformalized interval size + fig,ax = plt.subplots() + ax.hist(interval_sizes, bins=bins, range=range) + ax.set(xlim=xlim, ylim=ylim) + ax.set(xlabel='interval size', ylabel='# per bin', title=f'conformalized interval sizes') + plt.show() + + def plot_conformalized_interval_size_PDFs(interval_sizes, within, pvalue, xlim=(0, 100), ylim=(0, 0.1), bins=100, range=(0,100)): + # plot PDFs of conformalized interval size depending on target inside/outside conf. intervals + fig,ax = plt.subplots() + ax.hist(interval_sizes[within], bins=bins, range=range, histtype='step', density=True, color='C0', label='inside interval') + ax.hist(interval_sizes[~within], bins=bins, range=range, histtype='step', density=True, color='C1', label='outside interval') + ax.set(xlim=xlim, ylim=ylim) + ax.set(xlabel='interval size', ylabel='fraction per bin', title=f'PDF of conformalized interval sizes') + ax.text(0.98, 0.8, f"identical: p = {pvalue:.5f}", transform=ax.transAxes, ha='right', va='top') + ax.legend() + plt.show() \ No newline at end of file diff --git a/dlomix/reports/__init__.py b/dlomix/reports/__init__.py index ab165911..14de3299 100644 --- a/dlomix/reports/__init__.py +++ b/dlomix/reports/__init__.py @@ -1,6 +1,8 @@ from .IntensityReport import IntensityReport from .RetentionTimeReport import RetentionTimeReport +from .MonteCarloReport import MonteCarloReport __all__ = ["RetentionTimeReport", "IntensityReport", + "MonteCarloReport", ] From ad6d102242fb228dd00435ef0d4ac63fb1878eb9 Mon Sep 17 00:00:00 2001 From: Markus Haak Date: Mon, 24 Jul 2023 14:11:00 +0200 Subject: [PATCH 7/9] Make ranges non-default --- dlomix/reports/MonteCarloReport.py | 56 ++++++++++++++++++------------ 1 file changed, 33 insertions(+), 23 deletions(-) diff --git a/dlomix/reports/MonteCarloReport.py b/dlomix/reports/MonteCarloReport.py index 6ffd6d7b..148387fe 100644 --- a/dlomix/reports/MonteCarloReport.py +++ b/dlomix/reports/MonteCarloReport.py @@ -6,23 +6,22 @@ class MonteCarloReport(): @staticmethod - def conformal_scores(avgs, errs, y_true): - return np.abs(y_true - avgs) / errs - - @staticmethod - def plot_conformal_scores(conf_scores, quantile=None, xlim=6, bins=100, range=(0,50)): - fig,ax = plt.subplots() + def plot_conformal_scores(conf_scores, quantile=None, xlim=6, bins=100, range=None, figsize=(6,4)): + fig,ax = plt.subplots(figsize=figsize) xmax = conf_scores.std() * xlim - ax.hist(conf_scores[conf_scores < xmax], bins=bins, range=range) + if range is not None: + ax.hist(conf_scores[conf_scores < xmax], bins=bins, range=range) + else: + ax.hist(conf_scores[conf_scores < xmax], bins=bins) + ax.set_xlim(range) if quantile: ax.axvline(quantile, color='red', alpha=0.5) ax.set(xlabel='conformal score', ylabel='# per bin', title=f'conformal scores (<{xlim} std.dev. from mean)') - ax.set_xlim(range) plt.show() @staticmethod - def plot_predictions_with_intervals(test_targets, test_estimates, intervals, label=None): - fig,ax = plt.subplots() + def plot_predictions_with_intervals(test_targets, test_estimates, intervals, label=None, figsize=(6,4)): + fig,ax = plt.subplots(figsize=figsize) if label: ax.set_title(label) p = test_targets.argsort() @@ -36,30 +35,41 @@ def plot_predictions_with_intervals(test_targets, test_estimates, intervals, lab plt.show() @staticmethod - def plot_interval_size_dist(intervals, xlim=6., bins=100): - fig,ax = plt.subplots() + def plot_interval_size_dist(intervals, xlim=6., bins=100, figsize=(6,4)): + fig,ax = plt.subplots(figsize=figsize) sizes = intervals[:,1] - intervals[:,0] xmin, xmax = sizes.mean() - sizes.std() * xlim, sizes.mean() + sizes.std() * xlim ax.hist(sizes[(sizes >= xmin) & (sizes <= xmax)], bins=bins) ax.set(xlabel='interval size', ylabel='# per bin') plt.show() - @staticmethod - def plot_conformalized_interval_size(interval_sizes, xlim=(0, 100), ylim=(0, 150), bins=200, range=(0,100)): - # plot histogram of conformalized interval size - fig,ax = plt.subplots() - ax.hist(interval_sizes, bins=bins, range=range) - ax.set(xlim=xlim, ylim=ylim) + def plot_conformalized_interval_size(interval_sizes, bins=200, figsize=(6,4), range=None, ylim=None): + # plot histogram of conformalized interval size + fig,ax = plt.subplots(figsize=figsize) + if range is not None: + ax.hist(interval_sizes, bins=bins, range=range) + else: + ax.hist(interval_sizes, bins=bins, range=range) + ax.set(xlim=range) + if ylim is not None: + ax.set(ylim=ylim) ax.set(xlabel='interval size', ylabel='# per bin', title=f'conformalized interval sizes') plt.show() - def plot_conformalized_interval_size_PDFs(interval_sizes, within, pvalue, xlim=(0, 100), ylim=(0, 0.1), bins=100, range=(0,100)): + @staticmethod + def plot_conformalized_interval_size_PDFs(interval_sizes, within, pvalue, bins=100, figsize=(6,4), ylim=None, range=None): # plot PDFs of conformalized interval size depending on target inside/outside conf. intervals - fig,ax = plt.subplots() - ax.hist(interval_sizes[within], bins=bins, range=range, histtype='step', density=True, color='C0', label='inside interval') - ax.hist(interval_sizes[~within], bins=bins, range=range, histtype='step', density=True, color='C1', label='outside interval') - ax.set(xlim=xlim, ylim=ylim) + fig,ax = plt.subplots(figsize=figsize) + if range is not None: + ax.hist(interval_sizes[within], bins=bins, range=range, histtype='step', density=True, color='C0', label='inside interval') + ax.hist(interval_sizes[~within], bins=bins, range=range, histtype='step', density=True, color='C1', label='outside interval') + ax.set(xlim=range) + else: + ax.hist(interval_sizes[within], bins=bins, histtype='step', density=True, color='C0', label='inside interval') + ax.hist(interval_sizes[~within], bins=bins, histtype='step', density=True, color='C1', label='outside interval') + if ylim is not None: + ax.set(ylim=ylim) ax.set(xlabel='interval size', ylabel='fraction per bin', title=f'PDF of conformalized interval sizes') ax.text(0.98, 0.8, f"identical: p = {pvalue:.5f}", transform=ax.transAxes, ha='right', va='top') ax.legend() From 4d89d4da82cbaa7be4ef1d0367d3d1858f51a1d5 Mon Sep 17 00:00:00 2001 From: Jan-Philipp Leusch Date: Tue, 25 Jul 2023 19:33:53 +0200 Subject: [PATCH 8/9] MCDO pipeline addition --- dlomix/constants.py | 36 ++++++++++++ dlomix/models/__init__.py | 2 +- dlomix/pipelines/MCDOpipeline.py | 94 ++++++++++++++++++++++++++++++++ dlomix/pipelines/__init__.py | 5 +- 4 files changed, 135 insertions(+), 2 deletions(-) create mode 100644 dlomix/pipelines/MCDOpipeline.py diff --git a/dlomix/constants.py b/dlomix/constants.py index deac0759..33ab21a7 100644 --- a/dlomix/constants.py +++ b/dlomix/constants.py @@ -40,3 +40,39 @@ "W": 19, "Y": 20, } + +ALPHABET_MOD = { + "A": 1, + "C": 2, + "D": 3, + "E": 4, + "F": 5, + "G": 6, + "H": 7, + "I": 8, + "K": 9, + "L": 10, + "M": 11, + "N": 12, + "P": 13, + "Q": 14, + "R": 15, + "S": 16, + "T": 17, + "V": 18, + "W": 19, + "Y": 20, + "^": 21, + "}": 22, +} + +MCDO_pipeline_parameters = { + # params for full dataset with modified alphabet + #"model_params": {"seq_length": 30, "vocab_dict": ALPHABET_MOD.copy()}, + #"data_params": {"seq_length": 30, 'sequence_col': 'modified_sequence_single_letter', 'target_col': 'median'}, + "model_params": {"seq_length": 30, "vocab_dict": ALPHABET_UNMOD.copy()}, + "data_params": {"seq_length": 30,}, + #TODO upload model in dlomix and change path + "base_model_path": "..\\data\\models\\rtmodel_prosit_epoch20", + "test_set_path": "https://raw.githubusercontent.com/wilhelm-lab/dlomix/develop/example_dataset/proteomTools_test.csv" +} \ No newline at end of file diff --git a/dlomix/models/__init__.py b/dlomix/models/__init__.py index 5f6c4df6..aef129f3 100644 --- a/dlomix/models/__init__.py +++ b/dlomix/models/__init__.py @@ -7,4 +7,4 @@ "PrositRetentionTimePredictor", "DeepLCRetentionTimePredictor", "PrositIntensityPredictor", -] +] \ No newline at end of file diff --git a/dlomix/pipelines/MCDOpipeline.py b/dlomix/pipelines/MCDOpipeline.py new file mode 100644 index 00000000..9cef22d0 --- /dev/null +++ b/dlomix/pipelines/MCDOpipeline.py @@ -0,0 +1,94 @@ +import pickle +import numpy as np +import tensorflow as tf +from scipy.stats import ks_2samp + +from dlomix.constants import MCDO_pipeline_parameters +from dlomix.data.RetentionTimeDataset import RetentionTimeDataset +from dlomix.models import PrositRetentionTimePredictor +from dlomix.eval.scalar_conformal import ScalarConformalScore, ScalarConformalQuantile +from dlomix.losses import QuantileLoss +from dlomix.reports import MonteCarloReport + + + +class MCDOPipeline: + def __init__(self, alpha=0.1): + self.base_model = None + self.test_dataset = None + self.alpha = alpha + self.res = None + self.label = None + + self._build_base_model() + + def _build_base_model(self): + + self.base_model = PrositRetentionTimePredictor(**MCDO_pipeline_parameters["model_params"]) + self.base_model.load_weights(MCDO_pipeline_parameters["base_model_path"]).expect_partial() + + def _predict_with_dropout(self, n): + + predictions = [] + for i in range(n): + res = np.concatenate([self.base_model(batch[0], training=True).numpy() for batch in list(self.test_dataset.test_data)]) + predictions.append(res) + return np.column_stack(predictions) + + def load_data(self, data=MCDO_pipeline_parameters["test_set_path"], batchsize=32): + + if not (isinstance(data, str) or isinstance(data, np.ndarray)): + raise ValueError( + "Dataset should be provided either as a numpy array or a string pointing to a file." + ) + + self.test_dataset = RetentionTimeDataset( + data_source=data, + **MCDO_pipeline_parameters["data_params"], + batch_size=batchsize, + test=True) + + def predict(self, n=3): + + res = {} + self.label = f"PROSIT_MCDO_n={n}" + res[self.label] = {} + print("model :", self.label, ", n =", n) + pred = self._predict_with_dropout(n=n) + res[self.label]['data'] = np.array((pred.mean(axis=1), pred.std(axis=1))) + self.res = res + + return res + + def report(self): + + test_targets = self.test_dataset.get_split_targets(split="test") + avgs, stds = self.res[self.label]['data'][0], self.res[self.label]['data'][1] + print(f'#### {self.label} ####') + + conf_scores = ScalarConformalScore(reduction='none')(test_targets, self.res[self.label]['data'].T).numpy() + conf_quantile = ScalarConformalQuantile()(test_targets, self.res[self.label]['data'].T).numpy() + + print(f"alpha = {self.alpha}, conformal quantile: {conf_quantile:.2f}") + + intervals = np.array([avgs - stds * conf_quantile, avgs + stds * conf_quantile]).T + interval_sizes = intervals[:,1] - intervals[:,0] + within = (test_targets >= intervals[:,0]) & (test_targets <= intervals[:,1]) + + MonteCarloReport.plot_conformal_scores(conf_scores, quantile=conf_quantile) + MonteCarloReport.plot_predictions_with_intervals(test_targets, avgs, intervals) + MonteCarloReport.plot_conformalized_interval_size(interval_sizes) + + pvalue = ks_2samp(interval_sizes[within], interval_sizes[~within]).pvalue # prob. for Null: distr are identical + print(f"p = {pvalue:.5f} : {'Reject' if pvalue < 0.01 else 'Accept'} Null Hypothesis (Distr. identical)") + + MonteCarloReport.plot_conformalized_interval_size_PDFs(interval_sizes, within, pvalue) + + def save_results(self, path="MCDO_results.pkl"): + + with open(path, 'wb') as f: + pickle.dump(self.res, f) + + + + diff --git a/dlomix/pipelines/__init__.py b/dlomix/pipelines/__init__.py index 8d4a3a85..eb17b809 100644 --- a/dlomix/pipelines/__init__.py +++ b/dlomix/pipelines/__init__.py @@ -1,3 +1,6 @@ from .pipeline import RetentionTimePipeline +from .MCDOpipeline import MCDOPipeline -__all__ = [RetentionTimePipeline] +__all__ = [RetentionTimePipeline, + MCDOPipeline + ] From e8ff5dceef40990efb5cee73d4d1364fb608cc2e Mon Sep 17 00:00:00 2001 From: Jan-Philipp Leusch Date: Sat, 7 Oct 2023 18:53:15 +0200 Subject: [PATCH 9/9] final commit --- dlomix/constants.py | 14 +- dlomix/eval/interval_conformal.py | 5 +- .../{MCDOpipeline.py => MCDpipeline.py} | 39 +++-- dlomix/pipelines/QRpipeline.py | 149 ++++++++++++++++++ dlomix/pipelines/__init__.py | 6 +- ...nteCarloReport.py => UncertaintyReport.py} | 2 +- dlomix/reports/__init__.py | 4 +- dlomix/utils.py | 3 +- notebooks/Example_Pipelines.ipynb | 137 ++++++++++++++++ notebooks/QR_preds.pkl | Bin 0 -> 48001 bytes notebooks/checkpoints/-1 layer(s)/best.hdf5 | Bin 0 -> 9077128 bytes 11 files changed, 333 insertions(+), 26 deletions(-) rename dlomix/pipelines/{MCDOpipeline.py => MCDpipeline.py} (69%) create mode 100644 dlomix/pipelines/QRpipeline.py rename dlomix/reports/{MonteCarloReport.py => UncertaintyReport.py} (99%) create mode 100644 notebooks/Example_Pipelines.ipynb create mode 100644 notebooks/QR_preds.pkl create mode 100644 notebooks/checkpoints/-1 layer(s)/best.hdf5 diff --git a/dlomix/constants.py b/dlomix/constants.py index 33ab21a7..558b547b 100644 --- a/dlomix/constants.py +++ b/dlomix/constants.py @@ -66,13 +66,23 @@ "}": 22, } -MCDO_pipeline_parameters = { +MCD_pipeline_parameters = { # params for full dataset with modified alphabet #"model_params": {"seq_length": 30, "vocab_dict": ALPHABET_MOD.copy()}, #"data_params": {"seq_length": 30, 'sequence_col': 'modified_sequence_single_letter', 'target_col': 'median'}, "model_params": {"seq_length": 30, "vocab_dict": ALPHABET_UNMOD.copy()}, "data_params": {"seq_length": 30,}, #TODO upload model in dlomix and change path - "base_model_path": "..\\data\\models\\rtmodel_prosit_epoch20", + "base_model_path": "../data/models/rtmodel_prosit_epoch20", "test_set_path": "https://raw.githubusercontent.com/wilhelm-lab/dlomix/develop/example_dataset/proteomTools_test.csv" +} + + +QR_pipeline_parameters = { + "model_params": {"seq_length": 30, "vocab_dict": ALPHABET_UNMOD.copy()}, + "data_params": {"seq_length": 30,}, + #specify path of desired model here + "base_model_path": "../../data/models/rtmodel_prosit_epoch20", + "train_val_path": 'https://raw.githubusercontent.com/wilhelm-lab/dlomix/develop/example_dataset/proteomTools_train_val.csv', + "test_path": 'https://raw.githubusercontent.com/wilhelm-lab/dlomix/develop/example_dataset/proteomTools_test.csv', } \ No newline at end of file diff --git a/dlomix/eval/interval_conformal.py b/dlomix/eval/interval_conformal.py index d2d6ac1b..a33fcca9 100644 --- a/dlomix/eval/interval_conformal.py +++ b/dlomix/eval/interval_conformal.py @@ -73,7 +73,8 @@ def __init__(self, name="interval_conformal_score", **kwargs): super().__init__(name=name, **kwargs) def call(self, y_true, pred_intervals): - return tf.reduce_max(tf.stack([tf.subtract(pred_intervals, y_true)[:,0], -tf.subtract(pred_intervals, y_true)[:,1]], 1), -1) + return tf.reduce_max(tf.stack([tf.subtract(pred_intervals, y_true)[:,0], + -tf.subtract(pred_intervals, y_true)[:,1]], 1), -1) def get_config(self): config = {} @@ -94,7 +95,7 @@ def call(self, y_true, pred_intervals): scores = tf.reduce_max(tf.stack([tf.subtract(pred_intervals, y_true)[:,0], -tf.subtract(pred_intervals, y_true)[:,1]], 1), -1) n = tf.cast(tf.shape(y_true)[0], tf.float32) #without casting to float, next line throws an error q = tf.math.ceil((n + 1.) * (1. - self.alpha)) / n - tfp_quantile = tf.sort(scores, axis=-1, direction='ASCENDING', name=None)[int(q * n)] + tfp_quantile = tf.sort(scores, axis=-1, direction='ASCENDING', name=None)[tf.math.minimum(int(q * n), int(n-1))] return tfp_quantile def get_config(self): diff --git a/dlomix/pipelines/MCDOpipeline.py b/dlomix/pipelines/MCDpipeline.py similarity index 69% rename from dlomix/pipelines/MCDOpipeline.py rename to dlomix/pipelines/MCDpipeline.py index 9cef22d0..283ac623 100644 --- a/dlomix/pipelines/MCDOpipeline.py +++ b/dlomix/pipelines/MCDpipeline.py @@ -3,16 +3,15 @@ import tensorflow as tf from scipy.stats import ks_2samp -from dlomix.constants import MCDO_pipeline_parameters +from dlomix.constants import MCD_pipeline_parameters from dlomix.data.RetentionTimeDataset import RetentionTimeDataset from dlomix.models import PrositRetentionTimePredictor from dlomix.eval.scalar_conformal import ScalarConformalScore, ScalarConformalQuantile from dlomix.losses import QuantileLoss -from dlomix.reports import MonteCarloReport +from dlomix.reports import UncertaintyReport - -class MCDOPipeline: +class MCDPipeline: def __init__(self, alpha=0.1): self.base_model = None self.test_dataset = None @@ -24,8 +23,8 @@ def __init__(self, alpha=0.1): def _build_base_model(self): - self.base_model = PrositRetentionTimePredictor(**MCDO_pipeline_parameters["model_params"]) - self.base_model.load_weights(MCDO_pipeline_parameters["base_model_path"]).expect_partial() + self.base_model = PrositRetentionTimePredictor(**MCD_pipeline_parameters["model_params"]) + self.base_model.load_weights(MCD_pipeline_parameters["base_model_path"]).expect_partial() def _predict_with_dropout(self, n): @@ -35,7 +34,7 @@ def _predict_with_dropout(self, n): predictions.append(res) return np.column_stack(predictions) - def load_data(self, data=MCDO_pipeline_parameters["test_set_path"], batchsize=32): + def load_data(self, data=MCD_pipeline_parameters["test_set_path"], batchsize=32): if not (isinstance(data, str) or isinstance(data, np.ndarray)): raise ValueError( @@ -44,21 +43,21 @@ def load_data(self, data=MCDO_pipeline_parameters["test_set_path"], batchsize=32 self.test_dataset = RetentionTimeDataset( data_source=data, - **MCDO_pipeline_parameters["data_params"], + **MCD_pipeline_parameters["data_params"], batch_size=batchsize, test=True) - def predict(self, n=3): + def predict(self, n=10): res = {} - self.label = f"PROSIT_MCDO_n={n}" + self.label = f"PROSIT_MCD_n={n}" res[self.label] = {} print("model :", self.label, ", n =", n) pred = self._predict_with_dropout(n=n) res[self.label]['data'] = np.array((pred.mean(axis=1), pred.std(axis=1))) self.res = res - return res + #return res def report(self): @@ -75,19 +74,27 @@ def report(self): interval_sizes = intervals[:,1] - intervals[:,0] within = (test_targets >= intervals[:,0]) & (test_targets <= intervals[:,1]) - MonteCarloReport.plot_conformal_scores(conf_scores, quantile=conf_quantile) - MonteCarloReport.plot_predictions_with_intervals(test_targets, avgs, intervals) - MonteCarloReport.plot_conformalized_interval_size(interval_sizes) + UncertaintyReport.plot_conformal_scores(conf_scores, quantile=conf_quantile) + UncertaintyReport.plot_predictions_with_intervals(test_targets, avgs, intervals) + UncertaintyReport.plot_conformalized_interval_size(interval_sizes) pvalue = ks_2samp(interval_sizes[within], interval_sizes[~within]).pvalue # prob. for Null: distr are identical print(f"p = {pvalue:.5f} : {'Reject' if pvalue < 0.01 else 'Accept'} Null Hypothesis (Distr. identical)") - MonteCarloReport.plot_conformalized_interval_size_PDFs(interval_sizes, within, pvalue) + UncertaintyReport.plot_conformalized_interval_size_PDFs(interval_sizes, within, pvalue) - def save_results(self, path="MCDO_results.pkl"): + def save_results(self, path="MCD_results.pkl"): with open(path, 'wb') as f: pickle.dump(self.res, f) + + def run_full_pipeline(self, n=10, save=True, save_path='MCD_results.pkl'): + + self.load_data() + self.predict(n=n) + self.report() + if save: + self.save_results(path=save_path) diff --git a/dlomix/pipelines/QRpipeline.py b/dlomix/pipelines/QRpipeline.py new file mode 100644 index 00000000..1daf1e16 --- /dev/null +++ b/dlomix/pipelines/QRpipeline.py @@ -0,0 +1,149 @@ +import pickle +import os +import numpy as np +import tensorflow as tf +from scipy.stats import ks_2samp + + +from dlomix.constants import QR_pipeline_parameters +from dlomix.data.RetentionTimeDataset import RetentionTimeDataset +from dlomix.models import PrositRetentionTimePredictor +from dlomix.losses import QuantileLoss +from dlomix.reports import UncertaintyReport + +from dlomix.eval.interval_conformal import IntervalSize, AbsoluteIntervalSize, RelativeCentralDistance, \ + IntervalConformalScore, IntervalConformalQuantile + + +class QRpipeline(): + + def __init__(self, frozen, alpha=0.1): + self.model = None + self.train_val_dataset = None + self.test_dataset = None + self.init_predictions = None + self.qr_predictions = None + + self.frozen = frozen + self.alpha = alpha + self.label = "-" + str(frozen) + " layer(s)" if frozen else "complete" + + self._load_model() + + def _load_model(self): + self.model = PrositRetentionTimePredictor(**QR_pipeline_parameters["model_params"]) + self.model.load_weights(QR_pipeline_parameters["base_model_path"]).expect_partial() + + def load_data(self, + train_val_source=QR_pipeline_parameters["train_val_path"], + test_source=QR_pipeline_parameters["test_path"], + val_ratio=0.2, batchsize=32): + + if not (isinstance(train_val_source, str) or isinstance(train_val_source, np.ndarray)): + raise ValueError( + "train_val dataset should be provided either as a numpy array or a string pointing to a file." + ) + if not (isinstance(test_source, str) or isinstance(test_source, np.ndarray)): + raise ValueError( + "train_val dataset should be provided either as a numpy array or a string pointing to a file." + ) + + self.train_val_dataset = RetentionTimeDataset( + data_source=train_val_source, + **QR_pipeline_parameters["data_params"], + batch_size=batchsize, + val_ratio=val_ratio, + test=False) + + self.test_dataset = RetentionTimeDataset( + data_source=test_source, + **QR_pipeline_parameters["data_params"], + batch_size=batchsize, + test=True) + + def predict(self, qr_prediction): + + predictions = self.model.predict(self.test_dataset.test_data) + #predictions = self.test_dataset.denormalize_targets(predictions) + + if qr_prediction: + self.qr_predictions = predictions + else: + predictions = predictions.ravel() + self.init_predictions = predictions + + def adapt_model_for_qr(self): + + if not self.frozen: + #change weights to random since whole model is unfrozen + self.model = PrositRetentionTimePredictor(**QR_pipeline_parameters["model_params"]) + else: + #"freeze" all layers up until the specified val + for layer in self.model.layers[:-self.frozen]: + layer.trainable = False + self.model.output_layer = tf.keras.Sequential([tf.keras.layers.Dense(2)]) + + def train_model_on_ql(self, epochs=10, batch_size=32, checkpoint_dir='checkpoints'): + + train_steps = batch_size * len(self.train_val_dataset.train_data) * epochs + lr_fn = tf.optimizers.schedules.PolynomialDecay(1e-3, train_steps, 1e-6, 2) + opt = tf.optimizers.Adam(lr_fn) + + self.model.compile(optimizer=opt, + loss=QuantileLoss(tf.constant([[self.alpha, 1-self.alpha]])), + metrics=['mean_absolute_error', + RelativeCentralDistance(), + IntervalConformalQuantile(alpha=self.alpha), + AbsoluteIntervalSize()]) + #self.model.build(input_shape=(None, 30)) + + model_checkpoint_callback = tf.keras.callbacks.ModelCheckpoint(filepath=os.path.join(checkpoint_dir, self.label, 'best.hdf5'), + save_weights_only=True, + monitor='val_loss', + mode='min', + save_best_only=True) + + history = self.model.fit(self.train_val_dataset.train_data, + validation_data=self.train_val_dataset.val_data, + callbacks=[model_checkpoint_callback], + epochs=epochs) + #return history + + + def report(self): + + test_targets = self.test_dataset.get_split_targets(split="test") + + conf_scores = IntervalConformalScore(reduction='none')(np.expand_dims(test_targets,-1), self.qr_predictions).numpy() + conf_quantile = IntervalConformalQuantile(alpha=0.1, reduction='none')(np.expand_dims(test_targets,-1), self.qr_predictions).numpy() + + intervals = self.qr_predictions.copy() + intervals[:,0] -= conf_quantile + intervals[:,1] += conf_quantile + interval_sizes = intervals[:,1] - intervals[:,0] + within = (test_targets >= intervals[:,0]) & (test_targets <= intervals[:,1]) + + UncertaintyReport.plot_conformal_scores(conf_scores, quantile=conf_quantile) + UncertaintyReport.plot_predictions_with_intervals(test_targets, self.init_predictions, intervals) + UncertaintyReport.plot_conformalized_interval_size(interval_sizes) + + pvalue = ks_2samp(interval_sizes[within], interval_sizes[~within]).pvalue # prob. for Null: distr are identical + print('####', self.label, '####\nconformal quantile:', conf_quantile, '\n') + + UncertaintyReport.plot_conformalized_interval_size_PDFs(interval_sizes, within, pvalue) + + + def save_data(self, path): + with open(path, 'wb') as f: + pickle.dump(self.qr_predictions, f) + + def run_full_pipeline(self, epochs=10, save=True, save_path='QR_preds.pkl'): + + self.load_data() + self.predict(qr_prediction=False) + self.adapt_model_for_qr() + self.train_model_on_ql(epochs=epochs) + self.predict(qr_prediction=True) + self.report() + if save: + self.save_data(path=save_path) \ No newline at end of file diff --git a/dlomix/pipelines/__init__.py b/dlomix/pipelines/__init__.py index eb17b809..94244f17 100644 --- a/dlomix/pipelines/__init__.py +++ b/dlomix/pipelines/__init__.py @@ -1,6 +1,8 @@ from .pipeline import RetentionTimePipeline -from .MCDOpipeline import MCDOPipeline +from .MCDpipeline import MCDPipeline +from .QRpipeline import QRpipeline __all__ = [RetentionTimePipeline, - MCDOPipeline + MCDPipeline, + QRpipeline ] diff --git a/dlomix/reports/MonteCarloReport.py b/dlomix/reports/UncertaintyReport.py similarity index 99% rename from dlomix/reports/MonteCarloReport.py rename to dlomix/reports/UncertaintyReport.py index 148387fe..7cd8b1d4 100644 --- a/dlomix/reports/MonteCarloReport.py +++ b/dlomix/reports/UncertaintyReport.py @@ -3,7 +3,7 @@ import seaborn as sns import matplotlib.pyplot as plt -class MonteCarloReport(): +class UncertaintyReport(): @staticmethod def plot_conformal_scores(conf_scores, quantile=None, xlim=6, bins=100, range=None, figsize=(6,4)): diff --git a/dlomix/reports/__init__.py b/dlomix/reports/__init__.py index 14de3299..b966e33d 100644 --- a/dlomix/reports/__init__.py +++ b/dlomix/reports/__init__.py @@ -1,8 +1,8 @@ from .IntensityReport import IntensityReport from .RetentionTimeReport import RetentionTimeReport -from .MonteCarloReport import MonteCarloReport +from .UncertaintyReport import UncertaintyReport __all__ = ["RetentionTimeReport", "IntensityReport", - "MonteCarloReport", + "UncertaintyReport", ] diff --git a/dlomix/utils.py b/dlomix/utils.py index 037520d8..9ae9e728 100644 --- a/dlomix/utils.py +++ b/dlomix/utils.py @@ -30,4 +30,5 @@ def set_global_seed(seed=42): os.environ['TF_CUDNN_DETERMINISTIC'] = '1' tf.config.threading.set_inter_op_parallelism_threads(1) - tf.config.threading.set_intra_op_parallelism_threads(1) \ No newline at end of file + tf.config.threading.set_intra_op_parallelism_threads(1) + \ No newline at end of file diff --git a/notebooks/Example_Pipelines.ipynb b/notebooks/Example_Pipelines.ipynb new file mode 100644 index 00000000..8171f986 --- /dev/null +++ b/notebooks/Example_Pipelines.ipynb @@ -0,0 +1,137 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "2023-09-21 15:46:19.002443: I tensorflow/tsl/cuda/cudart_stub.cc:28] Could not find cuda drivers on your machine, GPU will not be used.\n", + "2023-09-21 15:46:19.051031: I tensorflow/tsl/cuda/cudart_stub.cc:28] Could not find cuda drivers on your machine, GPU will not be used.\n", + "2023-09-21 15:46:19.051807: I tensorflow/core/platform/cpu_feature_guard.cc:182] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.\n", + "To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.\n", + "2023-09-21 15:46:19.926196: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + ] + } + ], + "source": [ + "import os\n", + "import sys\n", + "sys.path.insert(0, '../../dlomix')\n", + "\n", + "from dlomix.pipelines import QRpipeline\n", + "from dlomix.pipelines import MCDPipeline" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "QRP = QRpipeline(frozen=1, alpha=0.1)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "187/187 [==============================] - 17s 81ms/step\n", + "Epoch 1/10\n", + "848/848 [==============================] - 85s 97ms/step - loss: 4.1107 - mean_absolute_error: 11.1265 - relative_central_distance: 6.6045 - interval_conformal_quantile: 11.5184 - abs_interval_size: 17.6196 - val_loss: 3.2001 - val_mean_absolute_error: 10.8963 - val_relative_central_distance: 0.6504 - val_interval_conformal_quantile: 8.9008 - val_abs_interval_size: 19.2391\n", + "Epoch 2/10\n", + "848/848 [==============================] - 87s 103ms/step - loss: 3.2098 - mean_absolute_error: 9.8797 - relative_central_distance: 0.8183 - interval_conformal_quantile: 9.7080 - abs_interval_size: 16.6748 - val_loss: 3.0620 - val_mean_absolute_error: 10.1642 - val_relative_central_distance: 0.6482 - val_interval_conformal_quantile: 8.8622 - val_abs_interval_size: 17.7547\n", + "Epoch 3/10\n", + "848/848 [==============================] - 90s 106ms/step - loss: 3.1757 - mean_absolute_error: 9.8762 - relative_central_distance: 0.7666 - interval_conformal_quantile: 9.6763 - abs_interval_size: 16.7516 - val_loss: 3.0207 - val_mean_absolute_error: 9.9785 - val_relative_central_distance: 0.6498 - val_interval_conformal_quantile: 8.7714 - val_abs_interval_size: 17.3937\n", + "Epoch 4/10\n", + "848/848 [==============================] - 78s 92ms/step - loss: 3.1472 - mean_absolute_error: 9.8832 - relative_central_distance: 0.7538 - interval_conformal_quantile: 9.3518 - abs_interval_size: 16.8408 - val_loss: 3.0158 - val_mean_absolute_error: 10.1754 - val_relative_central_distance: 0.6301 - val_interval_conformal_quantile: 8.4537 - val_abs_interval_size: 17.8983\n", + "Epoch 5/10\n", + "848/848 [==============================] - 82s 97ms/step - loss: 3.1347 - mean_absolute_error: 9.8094 - relative_central_distance: 0.7478 - interval_conformal_quantile: 9.4358 - abs_interval_size: 16.6877 - val_loss: 3.0500 - val_mean_absolute_error: 10.6772 - val_relative_central_distance: 0.5832 - val_interval_conformal_quantile: 7.9791 - val_abs_interval_size: 19.0669\n", + "Epoch 6/10\n", + "848/848 [==============================] - 78s 92ms/step - loss: 3.0917 - mean_absolute_error: 9.7033 - relative_central_distance: 0.7424 - interval_conformal_quantile: 9.2989 - abs_interval_size: 16.5298 - val_loss: 2.9642 - val_mean_absolute_error: 9.9040 - val_relative_central_distance: 0.6335 - val_interval_conformal_quantile: 8.4517 - val_abs_interval_size: 17.3490\n", + "Epoch 7/10\n", + "848/848 [==============================] - 78s 92ms/step - loss: 3.0974 - mean_absolute_error: 9.7681 - relative_central_distance: 0.7313 - interval_conformal_quantile: 9.1211 - abs_interval_size: 16.6768 - val_loss: 2.9377 - val_mean_absolute_error: 9.6069 - val_relative_central_distance: 0.6360 - val_interval_conformal_quantile: 8.7172 - val_abs_interval_size: 16.6724\n", + "Epoch 8/10\n", + "848/848 [==============================] - 82s 97ms/step - loss: 3.1089 - mean_absolute_error: 9.7790 - relative_central_distance: 0.7381 - interval_conformal_quantile: 9.4725 - abs_interval_size: 16.6761 - val_loss: 2.9556 - val_mean_absolute_error: 10.0426 - val_relative_central_distance: 0.6027 - val_interval_conformal_quantile: 8.2148 - val_abs_interval_size: 17.7168\n", + "Epoch 9/10\n", + "848/848 [==============================] - 84s 99ms/step - loss: 3.0770 - mean_absolute_error: 9.7329 - relative_central_distance: 0.7237 - interval_conformal_quantile: 9.1562 - abs_interval_size: 16.6410 - val_loss: 2.9336 - val_mean_absolute_error: 9.8513 - val_relative_central_distance: 0.6180 - val_interval_conformal_quantile: 8.3425 - val_abs_interval_size: 17.2935\n", + "Epoch 10/10\n", + "848/848 [==============================] - 89s 105ms/step - loss: 3.0455 - mean_absolute_error: 9.7010 - relative_central_distance: 0.7216 - interval_conformal_quantile: 9.0561 - abs_interval_size: 16.6396 - val_loss: 2.9649 - val_mean_absolute_error: 10.2913 - val_relative_central_distance: 0.5870 - val_interval_conformal_quantile: 7.9370 - val_abs_interval_size: 18.3152\n", + "187/187 [==============================] - 17s 86ms/step\n" + ] + } + ], + "source": [ + "QRP.run_full_pipeline()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "#initialize Quantile Regression pipeline object\n", + "QRP = QRpipeline(frozen=1, alpha=0.1)\n", + "#call the pipeline function to run QR with CP\n", + "QRP.run_full_pipeline()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "#initialize Monte Carlo Dropout pipeline object\n", + "MCDP = MCDPipeline(alpha=0.1)\n", + "#call the pipeline function to run MCD with CP\n", + "MCDP.run_full_pipeline()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "dlomix", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.17" + }, + "orig_nbformat": 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