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Adapted for Likelihood multiplication
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kilian
2026-09-04 11:23:16 +02:00
parent cfbf6a6ced
commit 6a4454bdc2
2 changed files with 93 additions and 75 deletions
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ILP/butadien/butadiensynthesis.py
+88 -71
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@@ -3,68 +3,68 @@ import gurobipy as gp
from gurobipy import GRB, Model, quicksum from gurobipy import GRB, Model, quicksum
HYPERGRAPH = { HYPERGRAPH = {
0: (['Butadien'], []), 0: (['Butadien'], []),
2: (['p_{0,0}'], []), 2: (['p_{0,0}'], []),
3: (['p_{0,1}'], []), 3: (['p_{0,1}'], []),
4: (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']), 4: (['Butadien', 'Butadien'], ['p_{0,0}', 'p_{0,1}']),
6: (['p_{0,2}'], []), 6: (['p_{0,2}'], []),
7: (['Butadien', 'Butadien'], ['p_{0,2}']), 7: (['Butadien', 'Butadien'], ['p_{0,2}']),
10: (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']), 10: (['p_{0,0}', 'p_{0,1}'], ['Butadien', 'Butadien']),
12: (['p_{0,3}'], []), 12: (['p_{0,3}'], []),
13: (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']), 13: (['p_{0,0}', 'p_{0,2}'], ['p_{0,3}']),
17: (['p_{0,4}'], []), 17: (['p_{0,4}'], []),
18: (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']), 18: (['p_{0,1}', 'p_{0,1}'], ['Butadien', 'p_{0,4}']),
19: (['p_{0,5}'], []), 19: (['p_{0,5}'], []),
20: (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']), 20: (['p_{0,1}', 'p_{0,2}'], ['Butadien', 'p_{0,5}']),
23: (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']), 23: (['Butadien', 'p_{0,1}'], ['p_{0,0}', 'p_{0,4}']),
26: (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']), 26: (['Butadien', 'p_{0,2}'], ['p_{0,0}', 'p_{0,5}']),
27: (['p_{0,6}'], []), 27: (['p_{0,6}'], []),
28: (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']), 28: (['p_{0,0}', 'p_{0,1}'], ['p_{0,6}']),
29: (['p_{0,7}'], []), 29: (['p_{0,7}'], []),
30: (['Butadien', 'p_{0,0}'], ['p_{0,7}']), 30: (['Butadien', 'p_{0,0}'], ['p_{0,7}']),
31: (['p_{0,8}'], []), 31: (['p_{0,8}'], []),
32: (['Butadien', 'p_{0,1}'], ['p_{0,8}']), 32: (['Butadien', 'p_{0,1}'], ['p_{0,8}']),
33: (['Butadien', 'p_{0,1}'], ['p_{0,5}']), 33: (['Butadien', 'p_{0,1}'], ['p_{0,5}']),
34: (['p_{0,9}'], []), 34: (['p_{0,9}'], []),
35: (['Butadien', 'p_{0,1}'], ['p_{0,9}']), 35: (['Butadien', 'p_{0,1}'], ['p_{0,9}']),
36: (['p_{0,10}'], []), 36: (['p_{0,10}'], []),
37: (['Butadien', 'p_{0,1}'], ['p_{0,10}']), 37: (['Butadien', 'p_{0,1}'], ['p_{0,10}']),
38: (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']), 38: (['p_{0,3}'], ['p_{0,0}', 'p_{0,2}']),
41: (['p_{0,11}'], []), 41: (['p_{0,11}'], []),
42: (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']), 42: (['p_{0,4}'], ['p_{0,0}', 'p_{0,11}']),
43: (['p_{0,12}'], []), 43: (['p_{0,12}'], []),
44: (['p_{0,5}'], ['p_{0,12}']), 44: (['p_{0,5}'], ['p_{0,12}']),
63: (['p_{0,13}'], []), 63: (['p_{0,13}'], []),
64: (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']), 64: (['p_{0,4}', 'p_{0,6}'], ['p_{0,1}', 'p_{0,13}']),
65: (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']), 65: (['p_{0,2}', 'p_{0,4}'], ['p_{0,1}', 'p_{0,5}']),
66: (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']), 66: (['p_{0,0}', 'p_{0,4}'], ['Butadien', 'p_{0,1}']),
67: (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']), 67: (['Butadien', 'p_{0,4}'], ['p_{0,1}', 'p_{0,1}']),
77: (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']), 77: (['p_{0,5}', 'p_{0,6}'], ['p_{0,2}', 'p_{0,13}']),
79: (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']), 79: (['p_{0,0}', 'p_{0,5}'], ['Butadien', 'p_{0,2}']),
80: (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']), 80: (['Butadien', 'p_{0,5}'], ['p_{0,1}', 'p_{0,2}']),
83: (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']), 83: (['p_{0,1}', 'p_{0,5}'], ['p_{0,2}', 'p_{0,4}']),
96: (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']), 96: (['Butadien', 'p_{0,6}'], ['p_{0,0}', 'p_{0,13}']),
97: (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']), 97: (['p_{0,1}', 'p_{0,6}'], ['Butadien', 'p_{0,13}']),
99: (['p_{0,14}'], []), 99: (['p_{0,14}'], []),
100: (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']), 100: (['p_{0,0}', 'p_{0,6}'], ['p_{0,14}']),
101: (['p_{0,15}'], []), 101: (['p_{0,15}'], []),
102: (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']), 102: (['p_{0,0}', 'p_{0,7}'], ['p_{0,15}']),
121: (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']), 121: (['p_{0,0}', 'p_{0,4}'], ['p_{0,13}']),
122: (['p_{0,16}'], []), 122: (['p_{0,16}'], []),
123: (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']), 123: (['p_{0,0}', 'p_{0,4}'], ['p_{0,16}']),
124: (['p_{0,17}'], []), 124: (['p_{0,17}'], []),
125: (['Butadien', 'p_{0,7}'], ['p_{0,17}']), 125: (['Butadien', 'p_{0,7}'], ['p_{0,17}']),
127: (['p_{0,12}'], ['p_{0,5}']), 127: (['p_{0,12}'], ['p_{0,5}']),
130: (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']), 130: (['p_{0,14}'], ['p_{0,0}', 'p_{0,6}']),
132: (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']), 132: (['p_{0,15}'], ['p_{0,0}', 'p_{0,7}']),
135: (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']), 135: (['p_{0,0}', 'p_{0,11}'], ['p_{0,4}']),
153: (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']), 153: (['Butadien', 'p_{0,13}'], ['p_{0,1}', 'p_{0,6}']),
155: (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']), 155: (['p_{0,0}', 'p_{0,13}'], ['Butadien', 'p_{0,6}']),
157: (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']), 157: (['p_{0,1}', 'p_{0,13}'], ['p_{0,4}', 'p_{0,6}']),
158: (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']), 158: (['p_{0,2}', 'p_{0,13}'], ['p_{0,5}', 'p_{0,6}']),
210: (['p_{0,18}'], []), 210: (['p_{0,18}'], []),
211: (['Butadien', 'p_{0,11}'], ['p_{0,18}']), 211: (['Butadien', 'p_{0,11}'], ['p_{0,18}']),
213: ([], ['Butadien']), 213: ([], ['Butadien']),
} }
HYPERGRAPH2 = { HYPERGRAPH2 = {
@@ -90,10 +90,16 @@ HYPERGRAPH3 = {
VERTICES = ['Butadien', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'p_{0,6}', 'p_{0,7}', 'p_{0,8}', 'p_{0,9}', 'p_{0,10}', 'p_{0,11}', 'p_{0,12}', 'p_{0,13}', 'p_{0,14}', 'p_{0,15}', 'p_{0,16}', 'p_{0,17}', 'p_{0,18}'] VERTICES = ['Butadien', 'p_{0,0}', 'p_{0,1}', 'p_{0,2}', 'p_{0,3}', 'p_{0,4}', 'p_{0,5}', 'p_{0,6}', 'p_{0,7}', 'p_{0,8}', 'p_{0,9}', 'p_{0,10}', 'p_{0,11}', 'p_{0,12}', 'p_{0,13}', 'p_{0,14}', 'p_{0,15}', 'p_{0,16}', 'p_{0,17}', 'p_{0,18}']
#Vergleich mit dem NMR von Ethylen und Hexatrien #Vergleich mit dem NMR von Ethylen und Hexatrien
NMR1 = [0.32, 0.5, 0.87, 0.0, 0.11, 0.58, 0.06, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.09, 0.0, 0.0, 0.17, 0.0, 0.09] NMR1 = [0.32, 0.5, 0.87, 0.0, 0.11, 0.58, 0.06, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.09, 0.0, 0.0, 0.17, 0.0, 0.09]
#Normalisiert
NMR1 = [0.11, 0.18, 0.31, 0.0, 0.04, 0.21, 0.02, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.03, 0.0, 0.0, 0.06, 0.0, 0.03]
#Vergleich mit dem NMR von Ethylen und Octrien #Vergleich mit dem NMR von Ethylen und Octrien
NMR2 = [0.33, 0.43, 0.6, 0.0, 0.13, 0.9, 0.07, 0.01, 0.0, 0.0, 0.01, 0.0, 0.0, 0.01, 0.1, 0.0, 0.0, 0.22, 0.0, 0.13] NMR2 = [0.33, 0.43, 0.6, 0.0, 0.13, 0.9, 0.07, 0.01, 0.0, 0.0, 0.01, 0.0, 0.0, 0.01, 0.1, 0.0, 0.0, 0.22, 0.0, 0.13]
#Normalisiert
NMR2 = [0.11, 0.15, 0.21, 0.0, 0.04, 0.31, 0.02, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.03, 0.0, 0.0, 0.07, 0.0, 0.04]
#Vergleich mit dem NMR von Ethylen und Benzol #Vergleich mit dem NMR von Ethylen und Benzol
NMR3 = [0.0, 0.32, 0.0, 0.0, 0.0, 0.0, 0.05, 0.0, 0.0, 0.02, 0.0, 0.29, 0.95, 0.17, 0.0, 0.0, 0.0, 0.0, 0.0, 0.05] NMR3 = [0.0, 0.32, 0.0, 0.0, 0.0, 0.0, 0.05, 0.0, 0.0, 0.02, 0.0, 0.29, 0.95, 0.17, 0.0, 0.0, 0.0, 0.0, 0.0, 0.05]
#Normalisiert
NMR3 = [0.0, 0.17, 0.0, 0.0, 0.0, 0.0, 0.03, 0.0, 0.0, 0.01, 0.0, 0.16, 0.51, 0.09, 0.0, 0.0, 0.0, 0.0, 0.0, 0.03]
VERTICESSMILES = ['C=CC=C', 'C=C', 'C=CC=CC=C', 'C1CCC(C=C)CC=1', 'C(CCC(C=C)CC=C)=C', 'C=CC=CC=CC=C', 'C1CCC(C=CC=C)CC=1', 'C=CC1C=CCCC1', 'C1CCCCC=1', 'C=CC1CC=CCC1C=C', 'C1CCC(C=C)C(C=C)C=1', 'C(C1CC(C=C)C=CC1)=C', 'C1C=CC=CC=1', 'C(CCC1C=CC=CC1)=C', 'C1C(C=CC=C)CCCC=1', 'C=CC(C=C)CCCC=C', 'C=CCCCCC=C', 'C=CC1C=CC(C=C)CC1', 'C1CC2CCCCC2CC=1', 'C1CC2C=CC=CC2CC=1'] VERTICESSMILES = ['C=CC=C', 'C=C', 'C=CC=CC=C', 'C1CCC(C=C)CC=1', 'C(CCC(C=C)CC=C)=C', 'C=CC=CC=CC=C', 'C1CCC(C=CC=C)CC=1', 'C=CC1C=CCCC1', 'C1CCCCC=1', 'C=CC1CC=CCC1C=C', 'C1CCC(C=C)C(C=C)C=1', 'C(C1CC(C=C)C=CC1)=C', 'C1C=CC=CC=1', 'C(CCC1C=CC=CC1)=C', 'C1C(C=CC=C)CCCC=1', 'C=CC(C=C)CCCC=C', 'C=CCCCCC=C', 'C=CC1C=CC(C=C)CC1', 'C1CC2CCCCC2CC=1', 'C1CC2C=CC=CC2CC=1']
NMRMAX = [max(n1,n2,n3) for n1,n2,n3 in zip(NMR1,NMR2,NMR3)] NMRMAX = [max(n1,n2,n3) for n1,n2,n3 in zip(NMR1,NMR2,NMR3)]
@@ -134,13 +140,19 @@ def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1,
#Assigns the edges a likelihood based on the products #Assigns the edges a likelihood based on the products
for e, (tails, heads) in hyperedges.items(): for e, (tails, heads) in hyperedges.items():
'''
en1[e] = math.prod(n1[head] for head in heads)
en2[e] = math.prod(n2[head] for head in heads)
en3[e] = math.prod(n3[head] for head in heads)
enmax[e] = max([en1[e], en2[e], en3[e]])
'''
if heads != [] and tails != []: #Multiplication better? if heads != [] and tails != []: #Multiplication better?
#Produkt klappt nur, wenn normalisierte Likelihoods
en1[e] = math.prod(n1[head] for head in heads)
en2[e] = math.prod(n2[head] for head in heads)
en3[e] = math.prod(n3[head] for head in heads)
enmax[e] = max([en1[e], en2[e], en3[e]])
else:
enmax[e] = 0.0
en1[e] = 0.0
en2[e] = 0.0
en3[e] = 0.0
'''
if heads != [] and tails != []:
enmax[e] = quicksum(nmax[head] for head in heads)/len(heads) enmax[e] = quicksum(nmax[head] for head in heads)/len(heads)
en1[e] = quicksum(n1[head] for head in heads)/len(heads) en1[e] = quicksum(n1[head] for head in heads)/len(heads)
en2[e] = quicksum(n2[head] for head in heads)/len(heads) en2[e] = quicksum(n2[head] for head in heads)/len(heads)
@@ -149,10 +161,15 @@ def build_model(name, hyperedges, vertices, nmrlikelihoodsmax, nmrlikelihoods1,
enmax[e] = 0.0 enmax[e] = 0.0
en1[e] = 0.0 en1[e] = 0.0
en2[e] = 0.0 en2[e] = 0.0
en3[e] = 0.0 en3[e] = 0.0
'''
#print(enmax[123]) print(enmax[2])
#print(enmax[42]) print(enmax[3])
print(enmax[17])
print(enmax[41])
vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads) vertices = set(v for tails, heads in hyperedges.values() for v in tails + heads)
ILP/butadien/nmrSimilarityButadien.py
+5 -4
View File
@@ -268,14 +268,15 @@ def main():
spectra = [CBUTADIEN, CP0, CP1, CP2, CP3, CP4, CP5, CP6, CP7, CP8, CP9, CP10, CP11, CP12, CP13, CP14, CP15, CP16, CP17, CP18] spectra = [CBUTADIEN, CP0, CP1, CP2, CP3, CP4, CP5, CP6, CP7, CP8, CP9, CP10, CP11, CP12, CP13, CP14, CP15, CP16, CP17, CP18]
spectranames = ['C=CC=C or Butadien', 'C=C or Ethyen or CP0', 'C=CC=CC=C or Hexatrien or CP1', 'C1CCC(C=C)CC=1 or CP2', 'C(CCC(C=C)CC=C)=C or CP3', 'C=CC=CC=CC=C or Octatetraen or CP4', 'C1CCC(C=CC=C)CC=1 or CP5', 'C=CC1C=CCCC1 or CP6', 'C1CCCCC=1 or Cyclohexen or CP7', 'C=CC1CC=CCC1C=C or CP8', 'C1CCC(C=C)C(C=C)C=1 or CP9', 'C(C1CC(C=C)C=CC1)=C or CP10', 'C1C=CC=CC=1 or CP11', 'C(CCC1C=CC=CC1)=C or CP12', 'C1C(C=CC=C)CCCC=1 or CP13', 'C=CC(C=C)CCCC=C or CP14', 'C=CCCCCC=C or CP15', 'C=CC1C=CC(C=C)CC1 or CP16', 'C1CC2CCCCC2CC=1 or CP17', 'C1CC2C=CC=CC2CC=1 or CP18'] spectranames = ['C=CC=C or Butadien', 'C=C or Ethyen or CP0', 'C=CC=CC=C or Hexatrien or CP1', 'C1CCC(C=C)CC=1 or CP2', 'C(CCC(C=C)CC=C)=C or CP3', 'C=CC=CC=CC=C or Octatetraen or CP4', 'C1CCC(C=CC=C)CC=1 or CP5', 'C=CC1C=CCCC1 or CP6', 'C1CCCCC=1 or Cyclohexen or CP7', 'C=CC1CC=CCC1C=C or CP8', 'C1CCC(C=C)C(C=C)C=1 or CP9', 'C(C1CC(C=C)C=CC1)=C or CP10', 'C1C=CC=CC=1 or CP11', 'C(CCC1C=CC=CC1)=C or CP12', 'C1C(C=CC=C)CCCC=1 or CP13', 'C=CC(C=C)CCCC=C or CP14', 'C=CCCCCC=C or CP15', 'C=CC1C=CC(C=C)CC1 or CP16', 'C1CC2CCCCC2CC=1 or CP17', 'C1CC2C=CC=CC2CC=1 or CP18']
for spectrumref in spectrumrefs: for spectrumref in spectrumrefs:
likelihood = [] likelihoods = []
for spectrumtrue in spectra: for spectrumtrue in spectra:
similaritylist = [] similaritylist = []
binwidthlist = np.arange(0.1, 1.1, 0.1) binwidthlist = np.arange(0.1, 1.1, 0.1)
for i in binwidthlist: for i in binwidthlist:
similaritylist.append(similarity_nmr(spectrumtrue, spectrumref, i)) similaritylist.append(similarity_nmr(spectrumtrue, spectrumref, i))
similaritymean = round(sum(similaritylist) / len(similaritylist), 2) similaritymean = sum(similaritylist) / len(similaritylist)
likelihood.append(similaritymean) likelihoods.append(similaritymean)
print(likelihood) normalizedlikelihood = [round(likelihood/np.sum(likelihoods), 2) for likelihood in likelihoods]
print(normalizedlikelihood)
if __name__ == "__main__": if __name__ == "__main__":
main() main()