import numpy as np import scipy import scipy.optimize import mono_cubic2 as mc def resize_with_const(v, n, val=0): """ Resize a 1D vector to a specified length `n`. If the input vector `v` is longer than `n`, it is truncated. If it is shorter, it is padded with the constant value `val`. If it is already of length `n`, it is returned unchanged. Parameters: v (array-like): Input 1D vector (list or NumPy array). n (int): Target length of the output vector. val (scalar, optional): Value used to pad if `v` is shorter than `n`. Default is 0. Returns: np.ndarray: Resized 1D NumPy array of length `n`. """ v = np.asarray(v) if len(v) == n: return v if len(v) > n: return v[:n] return np.concatenate([v, np.full(n - len(v), val)]) def safe_exp(x, max_exp = 700): """ A numerically robust version of np.exp that avoids overflow by clipping the input. Parameters: x : array_like Input value or array. max_exp : float Maximum allowed exponent value. np.exp(709) ≈ 8.2e307 (close to float64 max). Returns: array_like The exponential of the input with overflow protection. """ return np.exp(np.clip(x, -max_exp, max_exp)) def safe_expit(x, max_exp = 700): return 1/(1 + safe_exp(-x, max_exp)) """ Fitting data {(x_i, y_i) : x_i in R, y_i in {0,1}, i = 0, ..., n-1 } to model function f(x|pars) = 1/(1 + exp(-F(x|beta))) beta = beta(pars) with log odds of polynomial form: log(f(x|pars)/(1 - f(x|pars))) = F(x|beta) beta = beta(pars) where F is decision function (aka logit) F(x|beta) = sum_{i=0}^degree beta_i x^i and coefficients beta = [beta_i(pars)]_{i=0}^degrees Conditional probability Prob(Y = y_i|x, pars) = 1/(1 + exp(-s(y) F(x|beta(pars))) with s(y) = 2*y -1 """ class LogisticPolyRegression: """ Constructor Input: degree: int, degree of polynomial mono: boolean, default False lambda: None or tuple float, L1 and L2 regularization """ def __init__(self, degree = 1, mono = False, lam = None): self.degree = degree self.mono = mono self.big = 200 self.small = 1e-8 self.lam = lam if mono: assert self.degree in [1, 3], f"Degree {self.degree} not supported in mono!" self.mono3 = self.mono and (self.degree == 3) """ Mapping regression parameters pars to coefficients beta beta = beta(pars) used in decision function: F(x|beta) = sum_{i=0}^degree beta_i x^i Input: pars Return: beta """ def get_beta(self, pars): beta = mc.forward_map(pars) if self.mono3 else pars return np.array(beta) """ Mapping beta to regression parameters used in decision function. Input: beta: coefficient beta Return: pars """ def get_pars(self, beta): pars = mc.backward_map(beta) if self.mono3 else beta return np.array(pars) """ Calculate jacobian between beta and regression parameters J = d(beta)/d(pars) = [d(beta_i)/d(pars_a)]_{i,a} and H = [d^2 beta_i/(d(pars_a) d(pars_b))]_{i,a,b} Input: pars hess: boolean, False Return: J if hess = True (J, H) if hess = False """ def get_jac_beta(self, pars, hess = False): n = len(pars) J = mc.forward_map_jacobian(pars) if self.mono3 else np.eye(n) if not hess: return J H = mc.forward_map_hessian(pars) if self.mono3 else np.zeros(shape = (n, n, n)) return (J, H) """ Model function f(x|pars) = 1/(1 + exp(-F(x|beta))) beta = beta(pars) Input: x: scalar value or a array of values pars: array of r = degree + 1 floats, model parameters array of floats Return: model function values """ def model(self, x, pars): beta = self.get_beta(pars) # beta X = np.column_stack([x**i for i in range(len(beta))]) F = X @ beta # decision function, X beta return safe_expit(F) """ Calculate negative log-likelihood function nllf = -sum_i log(Prob(Y = y_i| x_i, pars)) : neg. log likelihood grad = [d(nllf)/d(pars_a)]_a : jacobian where Prob(Y = y_i| x_i, pars) = 1/(1 + exp(-s_i F(x_i| beta))) beta=beta(pars) s_i = 2*y_i - 1 Input: x: array of n floats y: array of n int in {0,1} pars: array of r = degree + 1 floats, model parameters array of floats jac: boolean, default False, if jacobian is needed Return: nllf : if jac is false (nllf, grad) : if jac is true """ def nllf(self, x, y, pars, jac = False): beta = self.get_beta(pars) X = np.column_stack([x**i for i in range(len(beta))]) # signs s = 2.0*y - 1 # decision function for conditional probability Prob(Y = y| x) F = s*(X @ beta) nllf = np.sum(np.log(1 + safe_exp(-F))) if self.lam is not None: nllf += self.lam[0]*np.sum(np.abs(pars)) + self.lam[1]*np.sum(pars**2) if not jac: return nllf J = self.get_jac_beta(pars) grad = -(s*safe_expit(-F)) @ (X @ J) if self.lam is not None: grad += self.lam[0]*np.sign(pars) + 2*self.lam[1]*pars return (nllf, grad) """ Estimate parameters. Input: x: array of n floats y: array of n int in {0,1} Return: pars0 """ def get_est_pars(self, x, y): L = np.log(2*len(x) + 1) if self.mono3: z = L*np.polyfit(x, 2.0*y - 1, 1)[::-1] beta = resize_with_const(z, self.degree + 1, 1e-8) else: beta = L*np.polyfit(x, 2.0*y - 1, self.degree)[::-1] return self.get_pars(beta) """ Performing logistic regression with log odds of polynomial form: log(f(x|pars)/(1 - f(x|pars))) = F(x|beta) beta = beta(pars) and this gives f(x|pars) = 1/(1 + exp(-F(x|beta))) where coefficient beta = [beta_i(pars)]_{i=0}^degree, with decision function (aka logit) F(x|beta) = sum_{i=0}^degree beta_i x^i Input: x: array of n floats y: array of n int in {0, 1} Return: pars """ def fit(self, x, y, pars0 = None, method = "local"): bnds = [(-self.big, self.big)]*(self.degree + 1) if method == "local": pars0 = self.get_est_pars(x, y) cost = lambda pars: self.nllf(x, y, pars, jac = True) res = scipy.optimize.minimize(cost, x0 = pars0, method = 'L-BFGS-B', jac = True, bounds = bnds, tol=1e-12) elif method == "diff_evol": cost = lambda pars: self.nllf(x, y, pars, jac = False) res = scipy.optimize.differential_evolution(cost, bounds = bnds, tol = 1e-8, polish=False) cost = lambda pars: self.nllf(x, y, pars, jac = True) res = scipy.optimize.minimize(cost, x0 = res.x, method = 'L-BFGS-B', jac = True, bounds = bnds, tol=1e-12) elif method == "anneal": cost = lambda pars: self.nllf(x, y, pars, jac = False) res = scipy.optimize.dual_annealing(cost, bounds = bnds) else: assert False, "This method is not supported." return {"pars": res.x, "cost": res.fun, "success": res.success} """ Producing goodness of fit measures: LLF = log_likelihood function AIC = Akaike information criterion BIC = Bayesian information criterion Input: x: array of n floats y: array of n int in {0,1} pars: array of r = degree+1 floats, model parameters thresh: float, default 0.5, threshold value for classification Return: {"n": n, "k":k, "dof":n-k, "LLF": log_likelihood, "AIC": AIC, "BIC": BIC, "A": classification accuracy (threshold values = 0.5 prob)} Ref: https://en.wikipedia.org/wiki/Logistic_regression https://en.wikipedia.org/wiki/Akaike_information_criterion https://www.medicine.mcgill.ca/epidemiology/joseph/courses/epib-621/logfit.pdf """ def goodness_of_fit(self, x, y, pars, thresh = 0.5): # model probabilities p = self.model(x, pars) # log likelihood llf = -self.nllf(x, y, pars) # information criteria k, n = len(pars), len(x) AIC = 2*k - 2*llf BIC = k*np.log(n) - 2*llf # chi2 dof = n - k r = (y - p)/np.sqrt(p*(1-p) + self.small) chi2 = np.sum(r**2) p_val = scipy.stats.chi2.sf(chi2, dof) # using model as classifier matches = y == np.heaviside(p - thresh, 1) # accuracy A A = np.count_nonzero(matches)/n return {"LLF": llf, "AIC": AIC, "BIC": BIC, "A" : A, "chi2": chi2, "p-value(chi2)": p_val, # not very useful "n": n, "k": k, "dof": dof} """ Calculation of asymptotic variance-covariance matrix of parameters pars cov_{asymp}[pars] = H^{-1} where H is hessian of nllf H = [d^2(nllf)/(d(pars)_a d(pars)_b ]_{a,b} for the logistic regression of the polynomial model: log(f(x)/(1 - f(x))) ~ sum_{i=0}^degree b_i(pars) x^i Input: x: array of n floats pars: array of r = degree+1 floats, model parameters Return: array of rxr floats; r = degree + 1 Ref: https://stats.stackexchange.com/questions/89484/how-to-compute-the-standard-errors-of-a-logistic-regressions-coefficients https://goodboychan.github.io/machine_learning/2020/09/14/02-Regularized-likelihood-methods.html """ def cov(self, x, y, pars): # coefficients beta = self.get_beta(pars) # design matrix -- add column of 1's at the beginning of your X_train matrix X = np.column_stack([x**i for i in range(len(beta))]) # Jacobian J = [dbeta_i/dpars_j]_{ij} J, H = self.get_jac_beta(pars, hess = True) # signs s = 2.0*y - 1 # decision function for conditional probability Prob(Y = y| x) F = s*(X @ beta) # probabilities p_i = P(Y=y_i | x_i) p = safe_expit(F) q = 1 - p # calculate hessian L = X @ J H = (L.T*(q*p))@L - np.tensordot((s*q)@X, H, axes = ([0], [0])) if self.lam is not None: Hp = H + 2*self.lam[1]*np.eye(len(pars)) # H' = H + lambda id iHp = np.linalg.inv(Hp) # inv(H') return iHp@H@iHp # covariance matrix C_params = H^-1 return np.linalg.inv(H) """ Calculating quantiles of the model parameters at given probabilities p for normal distribution of parameters: pars ~ N(mean_pars, cov_pars) Input: probs: array of m floats, probabilities mean_pars: array of r = degree+1 floats, mean model parameters cov_pars: array of rxr floats, variance-covariance matrix of parameters Return: array of mxr floats """ def get_pars_quantiles_normal(self, probs, mean_pars, cov_pars): # mean and standard variance parameters locs = mean_pars scales = np.sqrt(np.diag(cov_pars)) # computing quantiles of parameters return locs + np.outer(scipy.stats.norm.ppf(probs), scales) """ Calculating quantiles of the model values f(x|pars) = 1/(1 + exp(-F(x|beta))) beta = beta(pars) with F(x|beta) = sum_{i=0}^degree x^i beta_i at given probabilities p and values x assuming normal distribution of parameters: pars ~ N(mean_pars, cov_pars) This distribution is asymptotic MLE distribution of parameters. Input: x: array of n float probs: array of m floats, probabilities mean_pars: array of r = degree+1 floats, mean model parameters cov_pars: array of rxr floats, variance-covariance matrix of parameters Return: array of mxn floats """ def get_model_quantiles_normal(self, x, probs, mean_pars, cov_pars, exact = True, seed = 1977, m = 10**5): mean_beta = self.get_beta(mean_pars) X = np.column_stack([x**i for i in range(len(mean_beta))]) if exact and self.mono3: # init random generator rng = np.random.default_rng(seed) pars = rng.multivariate_normal(mean_pars, cov_pars, size = m) # get betas beta = np.apply_along_axis(self.get_beta, 1, pars) # quantiles of decision function Q = np.quantile(X@beta.T, probs, axis = 1) return np.apply_along_axis(safe_expit, 1, Q) # J = d(beta)/d(pars) J = self.get_jac_beta(mean_pars) # transform data S = X@J # mean and standard variance of logit (aka log of odds) locs = X@mean_beta scales = np.sqrt(np.diag(S@cov_pars@S.T)) # computing quantiles of logit Q = locs + np.outer(scipy.stats.norm.ppf(probs), scales) # convert logit to expit return safe_expit(Q) """ Calculating quantiles using delta method of the model values f(x|pars) = 1/(1 + exp(-F(x|beta))) beta = beta(pars) with F(x|beta) = sum_{i=0}^degree x^i beta_i at given probabilities p and values x assuming normal distribution of parameters : pars ~ N(mean_pars, cov_pars) This distribution is asymptotic MLE distribution of parameters. We approximate exact model with linear expansion f(x|pars) = p(x|pars_mean) + dp/db(x|pars_mean) (pars - pars_mean) and the last term is normally distributed. Input: x: array of n float probs: array of m floats, probabilities mean_pars: array of r = degree+1 floats, mean model parameters cov_pars: array of rxr floats, variance-covariance matrix of parameters Return: array of mxn floats """ def get_model_quantiles_delta(self, x, probs, mean_pars, cov_pars): mean_beta = self.get_beta(mean_pars) X = np.column_stack([x**i for i in range(len(mean_beta))]) F = X@mean_beta # J = d(beta)/d(pars) J = self.get_jac_beta(mean_pars) # S = d(F)/d(pars) S = X@J # attributes of normal distribution of model values locs = safe_expit(F) scales = np.sqrt(np.diag(S@cov_pars@S.T))/(4*np.cosh(F/2)**2) # computing quantiles of logit Q = locs + np.outer(scipy.stats.norm.ppf(probs), scales) return np.clip(Q, a_min = 0, a_max = 1) """ Generate parameters assuming normal distribution. Input: x : array of n floats y : array of n int in {0,1} m: integer, number of samples seed : int, seed for the random generator Return: array of mx(degree + 1) """ def get_normal_pars(self, x, y, m, seed = 1977): res = self.fit(x, y, method = "diff_evol") assert res["success"], "Fit did not succeed." # optimal parameters pars = res["pars"] # covariance matrix of parameters cov = self.cov(x, y, pars) # init random generator rng = np.random.default_rng(seed) return rng.multivariate_normal(pars, cov, size = m) """ Generate m parameters via non-parametric bootstrapping with a minimal constraint that both groups should be present in the sampled data: boostrapped sample = (xb, yb) by sampling with replacement pairs (x_i, y_i) with condition that yb can not be just 0 or just 1 Input: x : array of n floats y : array of n int in {0,1} m: integer, number of samples seed : int, seed for the random generator Return: array of mx(degree + 1) """ def get_nonparam_boots_pars(self, x, y, m, seed = 1977): # fitting original data res_fit = self.fit(x, y, method = "diff_evol") assert res_fit["success"] pars0 = res_fit["pars"] n = len(x) rng = np.random.default_rng(seed) # generate parameters lst = [pars0] while True: # create set indices for sampling with replacement + constraint idx = rng.choice(n, n) if np.sum(y[idx]) in [0, n]: continue # do fitting res_fit = self.fit(x[idx], y[idx], pars0, method="local") if not res_fit["success"]: continue # store pars lst.append(res_fit["pars"]) if len(lst) == m: break return np.array(lst) """ Generate m parameters via non-parametric stratified bootstrapping: boostrapped sample = (xb, yb) xb = (sampled with replacement from x0, sampled with replacement from x1) yb = (0...0, 1...1) Input: x : array of n floats y : array of n int in {0,1} m: integer, number of samples seed : int, seed for the random generator Return: array of mx(degree + 1) """ def get_nonparam_stratified_boots_pars(self, x, y, m, seed = 1977): # pars of original data res_fit = self.fit(x, y, method = "diff_evol") assert res_fit["success"] pars0 = res_fit["pars"] # statistics about groups xs = [x[y == i] for i in range(2)] ns = [len(e) for e in xs] # common vector states yb = np.concatenate([np.full(ns[i], i) for i in range(2)]) rng = np.random.default_rng(seed) # generate parameters lst = [pars0] for _ in range(m): # stratified sampling with replacement xb = np.concatenate([rng.choice(xs[i], ns[i]) for i in range(2)]) # do fitting res_fit = self.fit(xb, yb, pars0, method="local") if not res_fit["success"]: continue # store pars lst.append(res_fit["pars"]) if len(lst) == m: break return np.array(lst) """ Generate m parameters via parametric bootstrapping: boostrapped sample = (x, yb) yb ~ B(model(x, fitted pars)) where B is Bernoulli distribution Input: x : array of n floats y : array of n int in {0,1} m: integer, number of samples seed : int, seed for the random generator Return: array of mx(degree + 1) Ref: * https://www.scirp.org/journal/paperinformation?paperid=70962 * https://en.wikipedia.org/wiki/Bernoulli_distribution """ def get_parametric_boots_pars(self, x, y, m, seed = 1977): # first discuss original dataset res_fit = self.fit(x, y, method = "diff_evol") assert res_fit["success"] pars0 = res_fit["pars"] p = self.model(x, pars0) n = len(x) rng = np.random.default_rng(seed) # generate parameters lst = [pars0] while True: # Generate new binary outcomes from Bernoulli(p_i) y_sim = rng.binomial(n = 1, p = p) if np.sum(y_sim) in [0, n]: continue # do fitting res_fit = self.fit(x, y_sim, pars0, method="local") if not res_fit["success"]: continue # store pars lst.append(res_fit["pars"]) if len(lst) == m: break return np.array(lst)