dominicrufa

dominicrufa

jthorton

j-wags

What are slots?

• 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

wutobias

gngdb

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

johnhw

### 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