- For the System object: A way to map between applied parameters in a System and the underlying graph molecule(s)
- For ParameterHandlers: A way to look at a Topology and determine
- how many parameters should be assigned
- whether one SMIRKS parameter should clobber another, or both parameters should coexist
- In formal math: An customizable language (algebra?) for describing how to take a graph where each node has a unique index and:
- enumerate desired graph substructures
- define an equivalence operator for graph substructures
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import torch | |
import torch.nn as nn | |
import torch.optim as optim | |
import torch.nn.functional as F | |
import numpy as np | |
from scipy import optimize | |
from obj import PyTorchObjective |
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### JHW 2018 | |
import numpy as np | |
import umap | |
# This code from the excellent module at: | |
# https://stackoverflow.com/questions/4643647/fast-prime-factorization-module | |
import random |