import itertools from collections import defaultdict from typing import Union, Callable import scipy import numpy as np def prevalence_linspace(n_prevalences=21, repeats=1, smooth_limits_epsilon=0.01): """ Produces an array of uniformly separated values of prevalence. By default, produces an array of 21 prevalence values, with step 0.05 and with the limits smoothed, i.e.: [0.01, 0.05, 0.10, 0.15, ..., 0.90, 0.95, 0.99] :param n_prevalences: the number of prevalence values to sample from the [0,1] interval (default 21) :param repeats: number of times each prevalence is to be repeated (defaults to 1) :param smooth_limits_epsilon: the quantity to add and subtract to the limits 0 and 1 :return: an array of uniformly separated prevalence values """ p = np.linspace(0., 1., num=n_prevalences, endpoint=True) p[0] += smooth_limits_epsilon p[-1] -= smooth_limits_epsilon if p[0] > p[1]: raise ValueError(f'the smoothing in the limits is greater than the prevalence step') if repeats > 1: p = np.repeat(p, repeats) return p def prevalence_from_labels(labels, classes): """ Computed the prevalence values from a vector of labels. :param labels: array-like of shape `(n_instances)` with the label for each instance :param classes: the class labels. This is needed in order to correctly compute the prevalence vector even when some classes have no examples. :return: an ndarray of shape `(len(classes))` with the class prevalence values """ if labels.ndim != 1: raise ValueError(f'param labels does not seem to be a ndarray of label predictions') unique, counts = np.unique(labels, return_counts=True) by_class = defaultdict(lambda:0, dict(zip(unique, counts))) prevalences = np.asarray([by_class[class_] for class_ in classes], dtype=float) prevalences /= prevalences.sum() return prevalences def prevalence_from_probabilities(posteriors, binarize: bool = False): """ Returns a vector of prevalence values from a matrix of posterior probabilities. :param posteriors: array-like of shape `(n_instances, n_classes,)` with posterior probabilities for each class :param binarize: set to True (default is False) for computing the prevalence values on crisp decisions (i.e., converting the vectors of posterior probabilities into class indices, by taking the argmax). :return: array of shape `(n_classes,)` containing the prevalence values """ if posteriors.ndim != 2: raise ValueError(f'param posteriors does not seem to be a ndarray of posteior probabilities') if binarize: predictions = np.argmax(posteriors, axis=-1) return prevalence_from_labels(predictions, np.arange(posteriors.shape[1])) else: prevalences = posteriors.mean(axis=0) prevalences /= prevalences.sum() return prevalences def HellingerDistance(P, Q) -> float: """ Computes the Hellingher Distance (HD) between (discretized) distributions `P` and `Q`. The HD for two discrete distributions of `k` bins is defined as: .. math:: HD(P,Q) = \\frac{ 1 }{ \\sqrt{ 2 } } \\sqrt{ \\sum_{i=1}^k ( \\sqrt{p_i} - \\sqrt{q_i} )^2 } :param P: real-valued array-like of shape `(k,)` representing a discrete distribution :param Q: real-valued array-like of shape `(k,)` representing a discrete distribution :return: float """ return np.sqrt(np.sum((np.sqrt(P) - np.sqrt(Q))**2)) def TopsoeDistance(P, Q, epsilon=1e-20): """ Topsoe distance between two (discretized) distributions `P` and `Q`. The Topsoe distance for two discrete distributions of `k` bins is defined as: .. math:: Topsoe(P,Q) = \\sum_{i=1}^k \\left( p_i \\log\\left(\\frac{ 2 p_i + \\epsilon }{ p_i+q_i+\\epsilon }\\right) + q_i \\log\\left(\\frac{ 2 q_i + \\epsilon }{ p_i+q_i+\\epsilon }\\right) \\right) :param P: real-valued array-like of shape `(k,)` representing a discrete distribution :param Q: real-valued array-like of shape `(k,)` representing a discrete distribution :return: float """ return np.sum(P*np.log((2*P+epsilon)/(P+Q+epsilon)) + Q*np.log((2*Q+epsilon)/(P+Q+epsilon))) def uniform_prevalence_sampling(n_classes, size=1): """ Implements the `Kraemer algorithm `_ for sampling uniformly at random from the unit simplex. This implementation is adapted from this `post _`. :param n_classes: integer, number of classes (dimensionality of the simplex) :param size: number of samples to return :return: `np.ndarray` of shape `(size, n_classes,)` if `size>1`, or of shape `(n_classes,)` otherwise """ if n_classes == 2: u = np.random.rand(size) u = np.vstack([1-u, u]).T else: u = np.random.rand(size, n_classes-1) u.sort(axis=-1) _0s = np.zeros(shape=(size, 1)) _1s = np.ones(shape=(size, 1)) a = np.hstack([_0s, u]) b = np.hstack([u, _1s]) u = b-a if size == 1: u = u.flatten() return u uniform_simplex_sampling = uniform_prevalence_sampling def strprev(prevalences, prec=3): """ Returns a string representation for a prevalence vector. E.g., >>> strprev([1/3, 2/3], prec=2) >>> '[0.33, 0.67]' :param prevalences: a vector of prevalence values :param prec: float precision :return: string """ return '['+ ', '.join([f'{p:.{prec}f}' for p in prevalences]) + ']' def adjusted_quantification(prevalence_estim, tpr, fpr, clip=True): """ Implements the adjustment of ACC and PACC for the binary case. The adjustment for a prevalence estimate of the positive class `p` comes down to computing: .. math:: ACC(p) = \\frac{ p - fpr }{ tpr - fpr } :param prevalence_estim: float, the estimated value for the positive class :param tpr: float, the true positive rate of the classifier :param fpr: float, the false positive rate of the classifier :param clip: set to True (default) to clip values that might exceed the range [0,1] :return: float, the adjusted count """ den = tpr - fpr if den == 0: den += 1e-8 adjusted = (prevalence_estim - fpr) / den if clip: adjusted = np.clip(adjusted, 0., 1.) return adjusted def normalize_prevalence(prevalences): """ Normalize a vector or matrix of prevalence values. The normalization consists of applying a L1 normalization in cases in which the prevalence values are not all-zeros, and to convert the prevalence values into `1/n_classes` in cases in which all values are zero. :param prevalences: array-like of shape `(n_classes,)` or of shape `(n_samples, n_classes,)` with prevalence values :return: a normalized vector or matrix of prevalence values """ prevalences = np.asarray(prevalences) n_classes = prevalences.shape[-1] accum = prevalences.sum(axis=-1, keepdims=True) prevalences = np.true_divide(prevalences, accum, where=accum>0) allzeros = accum.flatten()==0 if any(allzeros): if prevalences.ndim == 1: prevalences = np.full(shape=n_classes, fill_value=1./n_classes) else: prevalences[accum.flatten()==0] = np.full(shape=n_classes, fill_value=1./n_classes) return prevalences def __num_prevalence_combinations_depr(n_prevpoints:int, n_classes:int, n_repeats:int=1): """ Computes the number of prevalence combinations in the n_classes-dimensional simplex if `nprevpoints` equally distant prevalence values are generated and `n_repeats` repetitions are requested. :param n_classes: integer, number of classes :param n_prevpoints: integer, number of prevalence points. :param n_repeats: integer, number of repetitions for each prevalence combination :return: The number of possible combinations. For example, if n_classes=2, n_prevpoints=5, n_repeats=1, then the number of possible combinations are 5, i.e.: [0,1], [0.25,0.75], [0.50,0.50], [0.75,0.25], and [1.0,0.0] """ __cache={} def __f(nc,np): if (nc,np) in __cache: # cached result return __cache[(nc,np)] if nc==1: # stop condition return 1 else: # recursive call x = sum([__f(nc-1, np-i) for i in range(np)]) __cache[(nc,np)] = x return x return __f(n_classes, n_prevpoints) * n_repeats def num_prevalence_combinations(n_prevpoints:int, n_classes:int, n_repeats:int=1): """ Computes the number of valid prevalence combinations in the n_classes-dimensional simplex if `n_prevpoints` equally distant prevalence values are generated and `n_repeats` repetitions are requested. The computation comes down to calculating: .. math:: \\binom{N+C-1}{C-1} \\times r where `N` is `n_prevpoints-1`, i.e., the number of probability mass blocks to allocate, `C` is the number of classes, and `r` is `n_repeats`. This solution comes from the `Stars and Bars `_ problem. :param n_classes: integer, number of classes :param n_prevpoints: integer, number of prevalence points. :param n_repeats: integer, number of repetitions for each prevalence combination :return: The number of possible combinations. For example, if n_classes=2, n_prevpoints=5, n_repeats=1, then the number of possible combinations are 5, i.e.: [0,1], [0.25,0.75], [0.50,0.50], [0.75,0.25], and [1.0,0.0] """ N = n_prevpoints-1 C = n_classes r = n_repeats return int(scipy.special.binom(N + C - 1, C - 1) * r) def get_nprevpoints_approximation(combinations_budget:int, n_classes:int, n_repeats:int=1): """ Searches for the largest number of (equidistant) prevalence points to define for each of the `n_classes` classes so that the number of valid prevalence values generated as combinations of prevalence points (points in a `n_classes`-dimensional simplex) do not exceed combinations_budget. :param combinations_budget: integer, maximum number of combinations allowed :param n_classes: integer, number of classes :param n_repeats: integer, number of repetitions for each prevalence combination :return: the largest number of prevalence points that generate less than combinations_budget valid prevalences """ assert n_classes > 0 and n_repeats > 0 and combinations_budget > 0, 'parameters must be positive integers' n_prevpoints = 1 while True: combinations = num_prevalence_combinations(n_prevpoints, n_classes, n_repeats) if combinations > combinations_budget: return n_prevpoints-1 else: n_prevpoints += 1 def check_prevalence_vector(p, raise_exception=False, toleranze=1e-08): """ Checks that p is a valid prevalence vector, i.e., that it contains values in [0,1] and that the values sum up to 1. :param p: the prevalence vector to check :return: True if `p` is valid, False otherwise """ p = np.asarray(p) if not all(p>=0): if raise_exception: raise ValueError('the prevalence vector contains negative numbers') return False if not all(p<=1): if raise_exception: raise ValueError('the prevalence vector contains values >1') return False if not np.isclose(p.sum(), 1, atol=toleranze): if raise_exception: raise ValueError('the prevalence vector does not sum up to 1') return False return True def get_divergence(divergence: Union[str, Callable]): if isinstance(divergence, str): if divergence=='HD': return HellingerDistance elif divergence=='topsoe': return TopsoeDistance else: raise ValueError(f'unknown divergence {divergence}') elif callable(divergence): return divergence else: raise ValueError(f'argument "divergence" not understood; use a str or a callable function') def argmin_prevalence(loss, n_classes, method='optim_minimize'): if method == 'optim_minimize': return optim_minimize(loss, n_classes) elif method == 'linear_search': return linear_search(loss, n_classes) elif method == 'ternary_search': raise NotImplementedError() else: raise NotImplementedError() def optim_minimize(loss, n_classes): """ Searches for the optimal prevalence values, i.e., an `n_classes`-dimensional vector of the (`n_classes`-1)-simplex that yields the smallest lost. This optimization is carried out by means of a constrained search using scipy's SLSQP routine. :param loss: (callable) the function to minimize :param n_classes: (int) the number of classes, i.e., the dimensionality of the prevalence vector :return: (ndarray) the best prevalence vector found """ from scipy import optimize # the initial point is set as the uniform distribution uniform_distribution = np.full(fill_value=1 / n_classes, shape=(n_classes,)) # solutions are bounded to those contained in the unit-simplex bounds = tuple((0, 1) for _ in range(n_classes)) # values in [0,1] constraints = ({'type': 'eq', 'fun': lambda x: 1 - sum(x)}) # values summing up to 1 r = optimize.minimize(loss, x0=uniform_distribution, method='SLSQP', bounds=bounds, constraints=constraints) return r.x def linear_search(loss, n_classes): """ Performs a linear search for the best prevalence value in binary problems. The search is carried out by exploring the range [0,1] stepping by 0.01. This search is inefficient, and is added only for completeness (some of the early methods in quantification literature used it, e.g., HDy). A most powerful alternative is `optim_minimize`. :param loss: (callable) the function to minimize :param n_classes: (int) the number of classes, i.e., the dimensionality of the prevalence vector :return: (ndarray) the best prevalence vector found """ assert n_classes==2, 'linear search is only available for binary problems' prev_selected, min_score = None, None for prev in prevalence_linspace(n_prevalences=100, repeats=1, smooth_limits_epsilon=0.0): score = loss(np.asarray([1 - prev, prev])) if min_score is None or score < min_score: prev_selected, min_score = prev, score return np.asarray([1 - prev_selected, prev_selected])