From 47d782f6aa0d0cd366582e1f34ce5bccdb1c613e Mon Sep 17 00:00:00 2001 From: sgbaird Date: Tue, 18 May 2021 18:47:47 -0600 Subject: [PATCH 1/4] Update data.py --- matminer/utils/data.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/matminer/utils/data.py b/matminer/utils/data.py index a33f53a8b..b02bb841f 100644 --- a/matminer/utils/data.py +++ b/matminer/utils/data.py @@ -14,7 +14,7 @@ import pandas as pd from glob import glob -from pymatgen import Element +from pymatgen.core.periodic_table import Element from pymatgen.core.periodic_table import _pt_data __author__ = 'Kiran Mathew, Jiming Chen, Logan Ward, Anubhav Jain, Alex Dunn' @@ -502,4 +502,3 @@ def get_bv_params(self, cation, anion, cat_val, an_val): & (bv_data['Atom2_valence'] == an_val)] return bond_val_list.iloc[0] # If multiple values exist, take first one # as recommended for reliability. - From b6c7751489ccbff13a1b633ff87f47304bddb6de Mon Sep 17 00:00:00 2001 From: sgbaird Date: Fri, 19 Nov 2021 23:23:02 -0700 Subject: [PATCH 2/4] Create ElM2D_.py --- matminer/ElM2D_.py | 582 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 582 insertions(+) create mode 100644 matminer/ElM2D_.py diff --git a/matminer/ElM2D_.py b/matminer/ElM2D_.py new file mode 100644 index 000000000..9c55db4db --- /dev/null +++ b/matminer/ElM2D_.py @@ -0,0 +1,582 @@ +""" +Construct ElM2D plot of a list of inorganic compostions via Element Movers Distance. + +Copyright (C) 2021 Cameron Hargreaves + +This program is free software: you can redistribute it and/or modify +it under the terms of the GNU General Public License as published by +the Free Software Foundation, either version 3 of the License, or +(at your option) any later version. + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +GNU General Public License for more details. + +You should have received a copy of the GNU General Public License +along with this program. If not, see + +-------------------------------------------------------------------------------- + +Python Parser Source: https://github.com/Zapaan/python-chemical-formula-parser + +Periodic table JSON data: https://github.com/Bowserinator/Periodic-Table-JSON, +updated to include the Pettifor number and modified Pettifor number from +https://iopscience.iop.org/article/10.1088/1367-2630/18/9/093011 + +Network simplex source modified to use numba from +https://networkx.github.io/documentation/networkx-1.10/_modules/networkx/algorithms/flow/networksimplex.html#network_simplex + +Requires umap which may be installed via: + conda install -c conda-forge umap-learn +""" +from operator import attrgetter +from copy import deepcopy + +from numba import cuda + +from multiprocessing import cpu_count + +import numpy as np +import pickle as pk + +import umap + +from dist_matrix.njit_dist_matrix_full import dist_matrix as cpu_dist_matrix + +from matminer.featurizers.base import BaseFeaturizer + +# overriden by ElM2D class if self.target is not None +use_cuda = cuda.is_available() +if use_cuda: + target = "cuda" +else: + target = "cpu" + +if use_cuda: + from dist_matrix.cuda_dist_matrix_full import dist_matrix as gpu_dist_matrix +else: + gpu_dist_matrix = None + + +class ElM2DFeaturizer(BaseFeaturizer): + """ + Create intercompound EMD distance matrix and embedding via list of formulas. + + Embedding types are: + - PCA + - UMAP + """ + + def __init__( + self, + formula_list=None, + n_proc=None, + n_components=2, + verbose=True, + chunksize=1, + umap_kwargs={}, + emd_algorithm="wasserstein", + target=None, + ): + """ + Initialize parameters for Element Mover's Distance. + + Parameters + ---------- + formula_list : list of str, optional + List of chemical formulas, by default None + n_proc : int, optional + Number of processors to use (deprecated), by default None + n_components : int, optional + Number of embedding dimensions, by default 2 + verbose : bool, optional + Whether to output verbose information, by default True + chunksize : int, optional + Size of chunks for multiprocessing (deprecated), by default 1 + umap_kwargs : dict, optional + Arguments to pass into umap_kwargs, by default {} + emd_algorithm : str, optional + How to compute the earth mover's distances, by default "wasserstein" + target : str, optional + Compute device to use: "cuda" or "cpu". If None, defaults to + fit() "target". If fit() target value is also None, uses "cuda" + if compatible GPU is available, otherwise "cpu", by default None + """ + self.verbose = verbose + + if n_proc is None: + self.n_proc = cpu_count() + else: + self.n_proc = n_proc + + self.formula_list = formula_list # Input formulae + # fmt: off + # modified pettifor scale + self.periodic_tab = {"D": 102, "T": 102, "H": 102, "He": 0, "Li": 11, + "Be": 76, "B": 85, "C": 86, "N": 87, "O": 96, "F": 101, + "Ne": 1, "Na": 10, "Mg": 72, "Al": 77, "Si": 84, "P": 88, + "S": 95, "Cl": 100, "Ar": 2, "K": 9, "Ca": 15, "Sc": 47, + "Ti": 50, "V": 53, "Cr": 54, "Mn": 71, "Fe": 70, "Co": 69, + "Ni": 68, "Cu": 67, "Zn": 73, "Ga": 78, "Ge": 83, "As": 89, + "Se": 94, "Br": 99, "Kr": 3, "Rb": 8, "Sr": 14, "Y": 20, "Zr": 48, + "Nb": 52, "Mo": 55, "Tc": 58, "Ru": 60, "Rh": 62, "Pd": 64, "Ag": 66, + "Cd": 74, "In": 79, "Sn": 82, "Sb": 90, "Te": 93, "I": 98, "Xe": 4, + "Cs": 7, "Ba": 13, "La": 31, "Ce": 30, "Pr": 29, "Nd": 28, "Pm": 27, + "Sm": 26, "Eu": 16, "Gd": 25, "Tb": 24, "Dy": 23, "Ho": 22, "Er": 21, + "Tm": 19, "Yb": 17, "Lu": 18, "Hf": 49, "Ta": 51, "W": 56, "Re": 57, + "Os": 59, "Ir": 61, "Pt": 63, "Au": 65, "Hg": 75, "Tl": 80, "Pb": 81, + "Bi": 91, "Po": 92, "At": 97, "Rn": 5, "Fr": 6, "Ra": 12, "Ac": 32, + "Th": 33, "Pa": 34, "U": 35, "Np": 36, "Pu": 37, "Am": 38, "Cm": 39, + "Bk": 40, "Cf": 41, "Es": 42, "Fm": 43, "Md": 44, "No": 45, "Lr": 46, + "Rf": 0, "Db": 0, "Sg": 0, "Bh": 0, "Hs": 0, "Mt": 0, "Ds": 0, "Rg": 0, + "Cn": 0, "Nh": 0, "Fl": 0, "Mc": 0, "Lv": 0, "Ts": 0, "Og": 0, "Uue": 0} + # fmt: on + + self.chunksize = chunksize + + self.umap_kwargs = umap_kwargs + + self.umap_kwargs["n_components"] = n_components + self.umap_kwargs["metric"] = "precomputed" + + self.input_mat = None # Pettifor vector representation of formula + self.embedder = None # For accessing UMAP object + self.embedding = None # Stores the last embedded coordinates + self.dm = None # Stores distance matrix + self.emd_algorithm = emd_algorithm + self.target = target # "cuda" or "cpu" + + def fit(self, X, target=None): + """ + Construct and store an ElMD distance matrix. + + Take an input vector, either of a precomputed distance matrix, or + an iterable of strings of composition formula, construct an ElMD distance + matrix and store to self.dm. + + Parameters + ---------- + X : list of str OR 2D array + A list of compound formula strings, or a precomputed distance matrix. If + using a precomputed distance matrix, ensure self.metric == "precomputed" + + + Returns + ------- + None. + + """ + self.formula_list = X + n = len(X) + + if self.verbose: + print(f"Fitting {self.metric} kernel matrix") + if self.metric == "precomputed": + self.dm = X + + else: + if self.verbose: + print("Constructing distances") + elif self.emd_algorithm == "wasserstein": + self.dm = self.EM2D(X, X, target=target) + + def fit_transform(self, X, y=None, how="UMAP", n_components=2, target=None): + """ + Successively call fit and transform. + + Parameters + ---------- + X : list of str + Compositions to embed. + y : 1D numerical array, optional + Target values to use for supervised UMAP embedding. The default is None. + how : str, optional + How to perform embedding ("UMAP" or "PCA"). The default is "UMAP". + n_components : int, optional + Number of dimensions to embed to. The default is 2. + + Returns + ------- + embedding : TYPE + DESCRIPTION. + + """ + self.fit(X, target=target) + embedding = self.transform( + how=how, n_components=self.umap_kwargs["n_components"], y=y + ) + return embedding + + def transform(self, how="UMAP", n_components=2, y=None): + """ + Call the selected embedding method (UMAP or PCA) and embed. + + Parameters + ---------- + how : str, optional + How to perform embedding ("UMAP" or "PCA"). The default is "UMAP". + The default is "UMAP". + n_components : int, optional + Number of dimensions to embed to. The default is 2. + y : 1D numerical array, optional + Target values to use for supervised UMAP embedding. The default is None. + + Returns + ------- + 2D array + UMAP or PCA embedding. + + """ + if self.dm is None: + print("No distance matrix computed, run fit() first") + return + + n = self.umap_kwargs["n_components"] + if how == "UMAP": + if y is None: + if self.verbose: + print(f"Constructing UMAP Embedding to {n} dimensions") + self.embedder = umap.UMAP(**self.umap_kwargs) + self.embedding = self.embedder.fit_transform(self.dm) + + else: + y = y.to_numpy(dtype=float) + if self.verbose: + print( + f"Constructing UMAP Embedding to {n} dimensions, with \ + a targeted embedding" + ) + self.embedder = umap.UMAP(**self.umap_kwargs) + self.embedding = self.embedder.fit_transform(self.dm, y) + + elif how == "PCA": + if self.verbose: + print(f"Constructing PCA Embedding to {n} dimensions") + self.embedding = self.PCA(n_components=self.umap_kwargs["n_components"]) + if self.verbose: + print("Finished Embedding") + + return self.embedding + + def EM2D(self, formulas, formulas2=None, target=None): + """ + Earth Mover's 2D distances. See also EMD. + + Parameters + ---------- + formulas : list of str + First list of formulas for which to compute distances. If only formulas + is specified, then a `pdist`-like array is returned, i.e. pairwise + distances within a single set. + formulas2 : list of str, optional + Second list of formulas, which if specified, causes `cdist`-like + behavior (i.e. pairwise distances between two sets). + + Returns + ------- + 2D array + Pairwise distances. + + """ + isXY = formulas2 is None + # E = ElMD(metric=self.metric) + + def gen_ratio_vector(comp): + """Create a numpy array from a composition dictionary.""" + if isinstance(comp, str): + comp = self._parse_formula(comp) + comp = self._normalise_composition(comp) + + sorted_keys = sorted(comp.keys()) + comp_labels = [self._get_position(k) for k in sorted_keys] + comp_ratios = [comp[k] for k in sorted_keys] + + indices = np.array(comp_labels, dtype=np.int64) + ratios = np.array(comp_ratios, dtype=np.float64) + + numeric = np.zeros(shape=len(E.periodic_tab), dtype=np.float64) + numeric[indices] = ratios + + return numeric + + def gen_ratio_vectors(comps): + return np.array([gen_ratio_vector(comp) for comp in comps]) + + U_weights = gen_ratio_vectors(formulas) + if isXY: + V_weights = gen_ratio_vectors(formulas2) + + self.lookup, self.periodic_tab = attrgetter("lookup", "periodic_tab")(E) + + def get_mod_petti(x): + mod_petti = [ + self.periodic_tab[self.lookup[a]] if b > 0 else 0 + for a, b in enumerate(x) + ] # FIXME: apparently might output an array of strings + return mod_petti + + def get_mod_pettis(X): + # NOTE: in case output as strings, convert to float + mod_pettis = np.array([get_mod_petti(x) for x in X]).astype(float) + return mod_pettis + + U = get_mod_pettis(U_weights) + if isXY: + V = get_mod_pettis(V_weights) + + # decide whether to use cpu or cuda version + if target is None: + if (self.target is None or not cuda.is_available()) or self.target == "cpu": + target = "cpu" + elif self.target == "cuda" or cuda.is_available(): + target = "cuda" + + if isXY: + if target == "cpu": + distances = cpu_dist_matrix( + U, + V=V, + U_weights=U_weights, + V_weights=V_weights, + metric="wasserstein", + ) + elif target == "cuda": + distances = gpu_dist_matrix( + U, + V=V, + U_weights=U_weights, + V_weights=V_weights, + metric="wasserstein", + ) + else: + if target == "cpu": + distances = cpu_dist_matrix( + U, U_weights=U_weights, metric="wasserstein" + ) + elif target == "cuda": + distances = gpu_dist_matrix( + U, U_weights=U_weights, metric="wasserstein" + ) + + # package + self.U = U + self.U_weights = U_weights + + if isXY: + self.V = V + self.V_weights = V_weights + + return distances + + def PCA(self, n_components=5): + """ + Perform multidimensional scaling (MDS) on a matrix of interpoint distances. + + This finds a set of low dimensional points that have similar interpoint + distances. + Source: https://github.com/stober/mds/blob/master/src/mds.py + """ + if self.dm == []: + raise Exception( + "No distance matrix computed, call fit_transform with a list of \ + compositions, or load a saved matrix with load_dm()" + ) + + (n, n) = self.dm.shape + + if self.verbose: + print(f"Constructing {n}x{n_components} Gram matrix") + E = -0.5 * self.dm ** 2 + + # Use this matrix to get column and row means + Er = np.mat(np.mean(E, 1)) + Es = np.mat(np.mean(E, 0)) + + # From Principles of Multivariate Analysis: A User's Perspective (page 107). + F = np.array(E - np.transpose(Er) - Es + np.mean(E)) + + if self.verbose: + print("Computing Eigen Decomposition") + [U, S, V] = np.linalg.svd(F) + + Y = U * np.sqrt(S) + + if self.verbose: + print("PCA Projected Points Computed") + self.mds_points = Y + + return Y[:, :n_components] + + def _parse(self, formula): + """ + Return the molecule dict and length of parsed part. + + Recurse on opening brackets to parse the subpart and + return on closing ones because it is the end of said subpart. + """ + q = [] + mol = {} + i = 0 + + while i < len(formula): + # Using a classic loop allow for manipulating the cursor + token = formula[i] + + if token in self.CLOSERS: + # Check for an index for this part + m = re.match("\d+\.*\d*|\.\d*", formula[i + 1 :]) + if m: + weight = float(m.group(0)) + i += len(m.group(0)) + else: + weight = 1 + + submol = self._dictify(re.findall(self.ATOM_REGEX, "".join(q))) + return self._fuse(mol, submol, weight), i + + elif token in self.OPENERS: + submol, l = self._parse(formula[i + 1 :]) + mol = self._fuse(mol, submol) + # skip the already read submol + i += l + 1 + else: + q.append(token) + + i += 1 + + # Fuse in all that's left at base level + return ( + self._fuse(mol, self._dictify(re.findall(self.ATOM_REGEX, "".join(q)))), + i, + ) + + def _parse_formula(self, formula): + """Parse the formula and return a dict with occurences of each atom.""" + if not self._is_balanced(formula): + raise ValueError("Your brackets not matching in pairs ![{]$[&?)]}!]") + + return self._parse(formula)[0] + + def _normalise_composition(self, input_comp): + """Sum up the numbers in our counter to get total atom count.""" + composition = deepcopy(input_comp) + # check it has been processed + if isinstance(composition, str): + composition = self._parse_formula(composition) + + atom_count = sum(composition.values(), 0.0) + + for atom in composition: + composition[atom] /= atom_count + + return composition + + def _get_position(self, element): + """ + Return either the x, y coordinate of an elements position, or the + x-coordinate on the Pettifor numbering system as a 2-dimensional + """ + keys = list(self.periodic_tab.keys()) + + try: + atomic_num = keys.index(element) + return atomic_num + + except: + if self.strict_parsing: + raise KeyError( + f"One of the elements in {self.composition} is not in the {self.metric} dictionary. Try a different representation or use strict_parsing=False" + ) + else: + return -1 + + def __repr__(self): + """Summary of ElM2D object: length, diversity, and max distance if dm exists.""" + if self.dm is not None: + return f"ElM2D(size={len(self.formula_list)}, \ + chemical_diversity={np.mean(self.dm)} +/- {np.std(self.dm)}, \ + maximal_distance={np.max(self.dm)})" + else: + return "ElM2D()" + + def export_dm(self, path): + """Export distance matrix as .csv to path.""" + np.savetxt(path, self.dm, delimiter=",") + + def import_dm(self, path): + """Import distance matrix from .csv file located at path.""" + self.dm = np.loadtxt(path, delimiter=",") + + def export_embedding(self, path): + """Export embedding as .csv file to path.""" + np.savetxt(path, self.embedding, delimiter=",") + + def import_embedding(self, path): + """Import embedding from .csv file located at path.""" + self.embedding = np.loadtxt(path, delimiter=",") + + def _pool_featurize(self, comp): + """Extract the feature vector for a given composition (comp).""" + return ElMD(comp, metric=self.metric).feature_vector + + def featurize(self, formula_list=None, how="mean"): + """Featurize a list of formulas.""" + if formula_list is None and self.formula_list is None: + raise Exception("You must enter a list of compositions first") + + elif formula_list is None: + formula_list = self.formula_list + + elif self.formula_list is None: + self.formula_list = formula_list + + print( + f"Constructing compositionally weighted {self.metric} feature vectors \ + for each composition" + ) + vectors = map(self._pool_featurize, formula_list) + + print("Complete") + + return np.array(vectors) + + def save(self, filepath): + """ + Save all variables except for the distance matrix. + + Parameters + ---------- + filepath : str + Filepath for which to save the pickle. + + Returns + ------- + None. + + """ + save_dict = {k: v for k, v in self.__dict__.items()} + f_handle = open(filepath + ".pk", "wb") + pk.dump(save_dict, f_handle) + f_handle.close() + + def load(self, filepath): + """ + Load variables from pickle file. + + Parameters + ---------- + filepath : str + Filepath for which to load the pickle. + + Returns + ------- + None. + + """ + f_handle = open(filepath + ".pk", "rb") + load_dict = pk.load(f_handle) + f_handle.close() + + for k, v in load_dict.items(): + self.__dict__[k] = v From af487fc345a9544ad334b4194577bb1ad5a156f2 Mon Sep 17 00:00:00 2001 From: sgbaird Date: Fri, 19 Nov 2021 23:23:04 -0700 Subject: [PATCH 3/4] Create ElM2D_check.csv --- matminer/featurizers/tests/ElM2D_check.csv | 500 +++++++++++++++++++++ 1 file changed, 500 insertions(+) create mode 100644 matminer/featurizers/tests/ElM2D_check.csv diff --git a/matminer/featurizers/tests/ElM2D_check.csv b/matminer/featurizers/tests/ElM2D_check.csv new file mode 100644 index 000000000..0e89c63c5 --- /dev/null +++ b/matminer/featurizers/tests/ElM2D_check.csv @@ -0,0 +1,500 @@ 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From 2b1f6d8637f8d2b4e96bbbf794bc07ec26ff82e4 Mon Sep 17 00:00:00 2001 From: sgbaird Date: Fri, 19 Nov 2021 23:23:07 -0700 Subject: [PATCH 4/4] Create test_ElM2D.py --- matminer/featurizers/tests/test_ElM2D.py | 51 ++++++++++++++++++++++++ 1 file changed, 51 insertions(+) create mode 100644 matminer/featurizers/tests/test_ElM2D.py diff --git a/matminer/featurizers/tests/test_ElM2D.py b/matminer/featurizers/tests/test_ElM2D.py new file mode 100644 index 000000000..2dd5fa63c --- /dev/null +++ b/matminer/featurizers/tests/test_ElM2D.py @@ -0,0 +1,51 @@ +""" +Test Element Mover's 2D Distance Matrix via network simplex and "wasserstein" methods. + +This test ensures that the fast implementation "wasserstein" produces "close" values +to the original network simplex method. +""" +import unittest + +from os.path import join, dirname, relpath + +from numpy import genfromtxt +from numpy.testing import assert_allclose +import pandas as pd + +from matminer.featurizers.ElM2D_ import ElM2DFeaturizer + +target = "cuda" + + +class Testing(unittest.TestCase): + def test_dm_close(self): + mapper = ElM2DFeaturizer() + # df = pd.read_csv("train-debug.csv") + df = pd.read_csv(join(dirname(relpath(__file__)), "stable-mp-500.csv")) + formulas = df["formula"] + nformulas = 500 + sub_formulas = formulas[:nformulas] + + mapper.fit(sub_formulas, target=target) + dm_wasserstein = mapper.dm + + dm_check = genfromtxt( + join(dirname(relpath(__file__)), "tests", "ElM2D_check.csv") + ) + + # 500 x 500 distance matrix + if nformulas > 500: + raise ValueError( + "nformulas>500, should be <=500 (received: {})".format(nformulas) + ) + + assert_allclose( + dm_wasserstein, + dm_check, + atol=1e-3, + err_msg="wasserstein did not match ElM2D (0.4.0) with ElMD (0-4-3).", + ) + + +if __name__ == "__main__": + unittest.main()