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output4.log
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output4.log
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acsf_model(name='t4',
num_molecules=10000,
acsf_Gs=acsf_Gs(G2_params=[(0.4, 0.2), (0.6, 0.2)],
G4_params=[(0.4, 2, 1), (0.6, 2, 1), (0.6, 2, -1)],
Rc=5.0),
paths=paths(data_path='data/t0.pickle',
model_path='results/t4',
plot_path='plots/t4',
linear_model='results/t4_linear'),
results=results(avg_dif=0, mae=0, max_d=0),
nn_props=nn_props(nodes=[64, 64, 32, 1],
batch_size=32,
epochs=100,
learning_rate=0.001))
found data at data/t0.pickle
Number of Molecules: 10000
loading model from results/t4_linear
starting training...
Epoch, Training E, Validation E
1, 2.197605e+03, 1.640367e+03
2, 1.613830e+03, 1.352134e+03
3, 1.231717e+03, 1.167851e+03
4, 8.979423e+02, 9.531656e+02
5, 6.937804e+02, 8.726396e+02
6, 6.322982e+02, 8.629718e+02
7, 6.019615e+02, 8.524778e+02
8, 5.789639e+02, 8.419055e+02
9, 5.609439e+02, 8.333645e+02
10, 5.468978e+02, 8.282827e+02
11, 5.337818e+02, 8.219809e+02
12, 5.223497e+02, 8.171977e+02
13, 5.111131e+02, 8.113370e+02
14, 5.001972e+02, 8.062007e+02
15, 4.899182e+02, 8.003458e+02
16, 4.793426e+02, 7.948490e+02
17, 4.662667e+02, 7.897959e+02
18, 4.536116e+02, 7.860401e+02
19, 4.415659e+02, 7.807544e+02
20, 4.292857e+02, 7.748919e+02
21, 4.174445e+02, 7.697863e+02
22, 4.059982e+02, 7.666120e+02
23, 3.939450e+02, 7.624115e+02
24, 3.815176e+02, 7.562032e+02
25, 3.689030e+02, 7.504991e+02
26, 3.552567e+02, 7.438110e+02
27, 3.397014e+02, 7.360370e+02
28, 3.227634e+02, 7.272227e+02
29, 3.057298e+02, 7.170870e+02
30, 2.887660e+02, 7.082222e+02
31, 2.731720e+02, 6.975499e+02
32, 2.593673e+02, 6.914430e+02
33, 2.477998e+02, 6.876161e+02
34, 2.382121e+02, 6.865114e+02
35, 2.294057e+02, 6.864929e+02
36, 2.212547e+02, 6.853331e+02
37, 2.145880e+02, 6.834810e+02
38, 2.084581e+02, 6.822078e+02
39, 2.029161e+02, 6.823924e+02
40, 1.983197e+02, 6.836734e+02
41, 1.941644e+02, 6.828454e+02
42, 1.895885e+02, 6.829262e+02
43, 1.858457e+02, 6.825313e+02
44, 1.823302e+02, 6.827721e+02
45, 1.786795e+02, 6.842539e+02
46, 1.755898e+02, 6.867657e+02
47, 1.725310e+02, 6.885809e+02
48, 1.698283e+02, 6.875735e+02
49, 1.675613e+02, 6.879652e+02
50, 1.650054e+02, 6.870222e+02
51, 1.630740e+02, 6.876032e+02
52, 1.610633e+02, 6.903982e+02
53, 1.593096e+02, 6.905008e+02
54, 1.574939e+02, 6.906919e+02
55, 1.562255e+02, 6.915007e+02
56, 1.546277e+02, 6.926476e+02
57, 1.534564e+02, 6.919862e+02
58, 1.520612e+02, 6.929114e+02
59, 1.510211e+02, 6.939584e+02
60, 1.500013e+02, 6.941169e+02
61, 1.485383e+02, 6.948193e+02
62, 1.475007e+02, 6.933966e+02
63, 1.461490e+02, 6.945786e+02
64, 1.452035e+02, 6.956432e+02
65, 1.442069e+02, 6.954751e+02
66, 1.431449e+02, 6.948609e+02
67, 1.421813e+02, 6.949266e+02
68, 1.412526e+02, 6.966025e+02
69, 1.402199e+02, 6.959048e+02
70, 1.396034e+02, 6.953215e+02
71, 1.387656e+02, 6.961858e+02
72, 1.378269e+02, 6.969230e+02
73, 1.372279e+02, 6.969438e+02
74, 1.366672e+02, 6.972476e+02
75, 1.356894e+02, 6.977311e+02
76, 1.350389e+02, 6.978646e+02
77, 1.345281e+02, 6.982617e+02
78, 1.336954e+02, 6.981744e+02
79, 1.329454e+02, 6.977497e+02
80, 1.323480e+02, 6.974649e+02
81, 1.319099e+02, 6.972036e+02
82, 1.312516e+02, 6.963320e+02
83, 1.304473e+02, 6.963814e+02
84, 1.299078e+02, 6.952702e+02
85, 1.293311e+02, 6.938888e+02
86, 1.288757e+02, 6.939564e+02
87, 1.279181e+02, 6.934608e+02
88, 1.271697e+02, 6.914306e+02
89, 1.265652e+02, 6.916794e+02
90, 1.257639e+02, 6.906363e+02
91, 1.248898e+02, 6.902028e+02
92, 1.242698e+02, 6.897591e+02
93, 1.235224e+02, 6.906131e+02