在《用神经网络计算甲醛和亚硝酸的化学键》这篇文章中CH2O和HNO2的神经网络只计算了15次,得到了C=O,N=O,C-H,N-H双键的数据和实测数据大小顺序严格相符,为了验证这会不会是一种巧合将这两个网络分别运行了100次
数据如下 HNO2的数据
N=O | H-N | ||||
氮氧键 | 氮氧键 | 氮氧键 | 氮氧键 | 氮氢键 | |
1 | 0.503492 | 0.502226 | 0.498355 | 0.500541 | 0.498842 |
2 | 0.501875 | 0.502921 | 0.502785 | 0.501771 | 0.499833 |
3 | 0.502083 | 0.502244 | 0.50167 | 0.501997 | 0.497353 |
4 | 0.504073 | 0.50398 | 0.49972 | 0.499222 | 0.497943 |
5 | 0.500604 | 0.501791 | 0.502896 | 0.500984 | 0.497408 |
6 | 0.499451 | 0.501052 | 0.500514 | 0.500925 | 0.495858 |
7 | 0.500754 | 0.501492 | 0.501686 | 0.501196 | 0.498801 |
8 | 0.502986 | 0.503468 | 0.500994 | 0.501458 | 0.498206 |
9 | 0.502373 | 0.502765 | 0.50047 | 0.503267 | 0.500427 |
10 | 0.501838 | 0.500881 | 0.507662 | 0.50622 | 0.503055 |
11 | 0.502602 | 0.501566 | 0.503882 | 0.503518 | 0.503416 |
12 | 0.499455 | 0.498976 | 0.500911 | 0.501528 | 0.497671 |
13 | 0.500938 | 0.500698 | 0.499996 | 0.499302 | 0.498781 |
14 | 0.499476 | 0.50236 | 0.507964 | 0.506744 | 0.501148 |
15 | 0.500259 | 0.500509 | 0.50062 | 0.500491 | 0.498723 |
16 | 0.501825 | 0.501888 | 0.498289 | 0.498411 | 0.495821 |
17 | 0.500608 | 0.501406 | 0.501716 | 0.501596 | 0.496642 |
18 | 0.497278 | 0.500496 | 0.509788 | 0.509788 | 0.499847 |
19 | 0.500864 | 0.501369 | 0.509456 | 0.508459 | 0.501676 |
20 | 0.50959 | 0.5104 | 0.50183 | 0.501706 | 0.501067 |
21 | 0.49999 | 0.501279 | 0.50166 | 0.501432 | 0.495077 |
22 | 0.502816 | 0.503734 | 0.499774 | 0.499366 | 0.49866 |
23 | 0.503601 | 0.503424 | 0.500622 | 0.499949 | 0.501951 |
24 | 0.500509 | 0.500249 | 0.507167 | 0.505167 | 0.503729 |
25 | 0.511016 | 0.50903 | 0.497865 | 0.501427 | 0.505049 |
26 | 0.499422 | 0.499142 | 0.503549 | 0.503258 | 0.493598 |
27 | 0.509416 | 0.508182 | 0.501789 | 0.500435 | 0.49992 |
28 | 0.496604 | 0.497386 | 0.502791 | 0.502681 | 0.492393 |
29 | 0.50385 | 0.503363 | 0.497953 | 0.499576 | 0.497522 |
30 | 0.499062 | 0.499853 | 0.502698 | 0.502642 | 0.493666 |
31 | 0.50124 | 0.500637 | 0.502993 | 0.503087 | 0.501987 |
32 | 0.499775 | 0.498753 | 0.504339 | 0.5044 | 0.496081 |
33 | 0.50604 | 0.5051 | 0.501132 | 0.499628 | 0.503786 |
34 | 0.500783 | 0.502106 | 0.504861 | 0.504578 | 0.50253 |
35 | 0.502088 | 0.50263 | 0.500228 | 0.500327 | 0.500815 |
36 | 0.500153 | 0.501015 | 0.500488 | 0.500523 | 0.498089 |
37 | 0.500419 | 0.500427 | 0.500715 | 0.501307 | 0.499317 |
38 | 0.499002 | 0.502359 | 0.507075 | 0.505591 | 0.504385 |
39 | 0.504188 | 0.504099 | 0.497612 | 0.497644 | 0.497671 |
40 | 0.501448 | 0.501415 | 0.499266 | 0.499608 | 0.497901 |
41 | 0.501117 | 0.500615 | 0.499899 | 0.499545 | 0.501889 |
42 | 0.501263 | 0.500248 | 0.507497 | 0.510443 | 0.504601 |
43 | 0.499367 | 0.4999 | 0.502913 | 0.502553 | 0.496114 |
44 | 0.505546 | 0.504954 | 0.49888 | 0.49814 | 0.50217 |
45 | 0.502894 | 0.501307 | 0.502259 | 0.502805 | 0.499496 |
46 | 0.50222 | 0.501396 | 0.503072 | 0.501315 | 0.502234 |
47 | 0.503666 | 0.503301 | 0.498418 | 0.497673 | 0.499502 |
48 | 0.500339 | 0.500207 | 0.504225 | 0.504185 | 0.496842 |
49 | 0.505093 | 0.50547 | 0.500517 | 0.50172 | 0.499947 |
50 | 0.490797 | 0.487424 | 0.499301 | 0.50029 | 0.497542 |
51 | 0.501831 | 0.503453 | 0.498663 | 0.498351 | 0.497183 |
52 | 0.507666 | 0.507469 | 0.5008 | 0.502176 | 0.499872 |
53 | 0.499959 | 0.499835 | 0.503744 | 0.503833 | 0.491717 |
54 | 0.500358 | 0.500731 | 0.502765 | 0.502535 | 0.49551 |
55 | 0.501394 | 0.498359 | 0.503452 | 0.503126 | 0.499418 |
56 | 0.50216 | 0.503766 | 0.500443 | 0.501182 | 0.495104 |
57 | 0.500165 | 0.500772 | 0.502222 | 0.49772 | 0.501304 |
58 | 0.500741 | 0.500333 | 0.499354 | 0.498845 | 0.498952 |
59 | 0.500648 | 0.500241 | 0.50234 | 0.501582 | 0.503977 |
60 | 0.507224 | 0.505557 | 0.500746 | 0.500434 | 0.502398 |
61 | 0.497362 | 0.498118 | 0.499757 | 0.498867 | 0.497027 |
62 | 0.501449 | 0.501642 | 0.499792 | 0.500307 | 0.501951 |
63 | 0.502442 | 0.503036 | 0.502753 | 0.503334 | 0.498169 |
64 | 0.503312 | 0.502652 | 0.50014 | 0.499877 | 0.50077 |
65 | 0.500916 | 0.500527 | 0.502515 | 0.502799 | 0.502097 |
66 | 0.503003 | 0.502137 | 0.498766 | 0.499132 | 0.499886 |
67 | 0.500064 | 0.499771 | 0.502033 | 0.501546 | 0.497744 |
68 | 0.499905 | 0.500756 | 0.500379 | 0.500204 | 0.497835 |
69 | 0.502485 | 0.504087 | 0.502612 | 0.503494 | 0.497297 |
70 | 0.501591 | 0.501073 | 0.500211 | 0.499432 | 0.5004 |
71 | 0.499178 | 0.498148 | 0.503716 | 0.50325 | 0.494336 |
72 | 0.49989 | 0.499803 | 0.501951 | 0.502201 | 0.492967 |
73 | 0.50342 | 0.502426 | 0.50061 | 0.500864 | 0.499313 |
74 | 0.501554 | 0.501825 | 0.499022 | 0.498096 | 0.499237 |
75 | 0.501046 | 0.500825 | 0.498292 | 0.49802 | 0.497032 |
76 | 0.501519 | 0.501436 | 0.50439 | 0.504234 | 0.504527 |
77 | 0.499334 | 0.500753 | 0.499884 | 0.500573 | 0.496545 |
78 | 0.500223 | 0.500173 | 0.500302 | 0.499461 | 0.498326 |
79 | 0.502736 | 0.503334 | 0.502813 | 0.503161 | 0.504596 |
80 | 0.49987 | 0.50018 | 0.501729 | 0.502147 | 0.496968 |
81 | 0.500543 | 0.499151 | 0.500161 | 0.499793 | 0.499617 |
82 | 0.504693 | 0.504239 | 0.499846 | 0.500225 | 0.501232 |
83 | 0.499866 | 0.500419 | 0.500417 | 0.500416 | 0.498173 |
84 | 0.499793 | 0.500977 | 0.501198 | 0.49829 | 0.501716 |
85 | 0.498447 | 0.498941 | 0.496966 | 0.499316 | 0.499067 |
86 | 0.500849 | 0.50025 | 0.500445 | 0.501123 | 0.499639 |
87 | 0.500234 | 0.501072 | 0.504615 | 0.502941 | 0.502101 |
88 | 0.500322 | 0.500315 | 0.50086 | 0.501038 | 0.499322 |
89 | 0.504123 | 0.504216 | 0.498166 | 0.50076 | 0.494503 |
90 | 0.504214 | 0.504229 | 0.507821 | 0.509469 | 0.50246 |
91 | 0.500295 | 0.499491 | 0.50007 | 0.500629 | 0.499518 |
92 | 0.503342 | 0.503012 | 0.500179 | 0.499305 | 0.498218 |
93 | 0.50442 | 0.504048 | 0.512084 | 0.51051 | 0.499916 |
94 | 0.49979 | 0.500227 | 0.500672 | 0.499973 | 0.497236 |
95 | 0.507252 | 0.508067 | 0.50043 | 0.501552 | 0.50256 |
96 | 0.509759 | 0.508692 | 0.500178 | 0.501926 | 0.499906 |
97 | 0.502377 | 0.50238 | 0.49597 | 0.499157 | 0.498523 |
98 | 0.503866 | 0.504368 | 0.502683 | 0.502229 | 0.499426 |
99 | 0.502748 | 0.505395 | 0.502725 | 0.5034 | 0.499457 |
100 | 0.499358 | 0.498844 | 0.500349 | 0.500467 | 0.498549 |
CH2O的数据
C=O | C-H | |||
碳氧键 | 碳氧键 | 碳氢键 | 碳氢键 | |
1 | 0.507278 | 0.509482 | 0.499911 | 0.50187 |
2 | 0.503019 | 0.503379 | 0.497491 | 0.497791 |
3 | 0.501504 | 0.50129 | 0.503912 | 0.499186 |
4 | 0.510691 | 0.511419 | 0.50498 | 0.504825 |
5 | 0.501572 | 0.499281 | 0.482844 | 0.488765 |
6 | 0.502191 | 0.501735 | 0.496532 | 0.499743 |
7 | 0.501587 | 0.503066 | 0.497514 | 0.500829 |
8 | 0.511588 | 0.510016 | 0.503404 | 0.504073 |
9 | 0.506659 | 0.507972 | 0.504298 | 0.499898 |
10 | 0.508119 | 0.504911 | 0.499916 | 0.503171 |
11 | 0.505697 | 0.506291 | 0.502184 | 0.50505 |
12 | 0.502132 | 0.50327 | 0.499963 | 0.502296 |
13 | 0.509416 | 0.514056 | 0.503555 | 0.503886 |
14 | 0.506552 | 0.504926 | 0.503335 | 0.501677 |
15 | 0.506263 | 0.508352 | 0.50326 | 0.499893 |
16 | 0.510809 | 0.509927 | 0.504871 | 0.499922 |
17 | 0.50374 | 0.504092 | 0.499671 | 0.502514 |
18 | 0.502356 | 0.503354 | 0.504187 | 0.502161 |
19 | 0.507299 | 0.512451 | 0.503443 | 0.50248 |
20 | 0.501414 | 0.501652 | 0.49668 | 0.502715 |
21 | 0.502922 | 0.50537 | 0.499256 | 0.499071 |
22 | 0.507695 | 0.506176 | 0.504138 | 0.504322 |
23 | 0.503201 | 0.502544 | 0.499596 | 0.499554 |
24 | 0.508432 | 0.50748 | 0.505039 | 0.50382 |
25 | 0.505033 | 0.505141 | 0.50505 | 0.503769 |
26 | 0.500886 | 0.501066 | 0.491125 | 0.495047 |
27 | 0.504134 | 0.504967 | 0.502114 | 0.50166 |
28 | 0.501773 | 0.502418 | 0.499874 | 0.499657 |
29 | 0.501934 | 0.501419 | 0.499882 | 0.497333 |
30 | 0.50276 | 0.503136 | 0.498642 | 0.499391 |
31 | 0.500261 | 0.500531 | 0.503852 | 0.497681 |
32 | 0.506459 | 0.506537 | 0.50505 | 0.498428 |
33 | 0.502996 | 0.504281 | 0.502573 | 0.499275 |
34 | 0.506865 | 0.507893 | 0.504326 | 0.502048 |
35 | 0.50774 | 0.506253 | 0.50347 | 0.50505 |
36 | 0.502595 | 0.503058 | 0.499966 | 0.499962 |
37 | 0.502416 | 0.50319 | 0.502242 | 0.502131 |
38 | 0.51052 | 0.507001 | 0.503914 | 0.504015 |
39 | 0.509506 | 0.50886 | 0.503199 | 0.49989 |
40 | 0.508135 | 0.508923 | 0.504562 | 0.504258 |
41 | 0.507642 | 0.508435 | 0.499856 | 0.503477 |
42 | 0.501543 | 0.501775 | 0.495048 | 0.495094 |
43 | 0.508799 | 0.506691 | 0.503133 | 0.50505 |
44 | 0.507968 | 0.505279 | 0.50505 | 0.500141 |
45 | 0.501766 | 0.501883 | 0.496947 | 0.499109 |
46 | 0.50039 | 0.500465 | 0.495041 | 0.49508 |
47 | 0.507102 | 0.507363 | 0.501181 | 0.502968 |
48 | 0.50392 | 0.502216 | 0.50191 | 0.500119 |
49 | 0.500017 | 0.499783 | 0.486636 | 0.48277 |
50 | 0.506241 | 0.506205 | 0.503586 | 0.504625 |
51 | 0.50548 | 0.505918 | 0.498061 | 0.499897 |
52 | 0.510525 | 0.510674 | 0.50505 | 0.503495 |
53 | 0.50314 | 0.504825 | 0.501654 | 0.501628 |
54 | 0.505644 | 0.508416 | 0.502754 | 0.502232 |
55 | 0.507284 | 0.506613 | 0.504109 | 0.503953 |
56 | 0.507956 | 0.504899 | 0.502682 | 0.502773 |
57 | 0.500239 | 0.500637 | 0.495992 | 0.497727 |
58 | 0.508963 | 0.508919 | 0.495003 | 0.499727 |
59 | 0.505617 | 0.50726 | 0.498532 | 0.50505 |
60 | 0.509165 | 0.508785 | 0.50505 | 0.503825 |
61 | 0.500538 | 0.50111 | 0.499574 | 0.49621 |
62 | 0.500815 | 0.501576 | 0.500989 | 0.501227 |
63 | 0.506691 | 0.505344 | 0.503243 | 0.503291 |
64 | 0.507711 | 0.507962 | 0.499919 | 0.503446 |
65 | 0.50164 | 0.502147 | 0.49484 | 0.493175 |
66 | 0.501885 | 0.502562 | 0.502625 | 0.497312 |
67 | 0.502632 | 0.503986 | 0.502422 | 0.501753 |
68 | 0.504588 | 0.5041 | 0.50286 | 0.502622 |
69 | 0.505816 | 0.504601 | 0.502606 | 0.499944 |
70 | 0.512788 | 0.513375 | 0.503713 | 0.50372 |
71 | 0.501716 | 0.50284 | 0.499987 | 0.50017 |
72 | 0.505384 | 0.510934 | 0.503136 | 0.504161 |
73 | 0.506217 | 0.505163 | 0.499918 | 0.503148 |
74 | 0.507942 | 0.506677 | 0.504109 | 0.502324 |
75 | 0.508848 | 0.509285 | 0.504856 | 0.501478 |
76 | 0.507489 | 0.503804 | 0.50505 | 0.50145 |
77 | 0.50186 | 0.502795 | 0.489397 | 0.484885 |
78 | 0.50298 | 0.502701 | 0.502683 | 0.497467 |
79 | 0.505364 | 0.505815 | 0.50218 | 0.50505 |
80 | 0.51155 | 0.509821 | 0.499797 | 0.503957 |
81 | 0.50577 | 0.506262 | 0.497046 | 0.499912 |
82 | 0.504126 | 0.505359 | 0.499027 | 0.498761 |
83 | 0.500462 | 0.501667 | 0.496314 | 0.499486 |
84 | 0.508323 | 0.507103 | 0.498236 | 0.50505 |
85 | 0.501639 | 0.501 | 0.496257 | 0.498791 |
86 | 0.504669 | 0.50309 | 0.49996 | 0.499961 |
87 | 0.506797 | 0.508448 | 0.499916 | 0.502345 |
88 | 0.500264 | 0.499903 | 0.499266 | 0.499298 |
89 | 0.512079 | 0.510973 | 0.503715 | 0.50326 |
90 | 0.504066 | 0.503811 | 0.499222 | 0.498932 |
91 | 0.502905 | 0.504055 | 0.502036 | 0.501277 |
92 | 0.506796 | 0.506888 | 0.503333 | 0.50404 |
93 | 0.507401 | 0.509307 | 0.502207 | 0.497507 |
94 | 0.504036 | 0.503038 | 0.499829 | 0.499761 |
95 | 0.50503 | 0.503851 | 0.499924 | 0.499418 |
96 | 0.505676 | 0.503552 | 0.503829 | 0.503421 |
97 | 0.496558 | 0.499266 | 0.485508 | 0.494213 |
98 | 0.503469 | 0.5045 | 0.499939 | 0.49994 |
99 | 0.503556 | 0.503795 | 0.499947 | 0.50222 |
100 | 0.50437 | 0.506615 | 0.502149 | 0.503793 |
* | 平均值 | 标准差 | |||
氮氧键 | 0.501758822 | 0.0028515 | 607 | N=O | 5017 |
氮氧键 | 0.501830406 | 0.0028435 | |||
氮氧键 | 0.501647932 | 0.002819 | 607 | N=O | |
氮氧键 | 0.50163717 | 0.0026698 | |||
氮氢键 | 0.499205776 | 0.0028449 | 386 | H-N | 4992 |
标准差 | 0.002078114 | ||||
平均值 | 标准差 | ||||
碳氧键 | 0.505079973 | 0.003274 | 799 | C=O | 5050 |
碳氧键 | 0.505232924 | 0.0032689 | |||
碳氢键 | 0.500586638 | 0.0041814 | 411 | C-H | 5005 |
碳氢键 | 0.500660204 | 0.0037986 | |||
标准差 | 0.002576799 |
得到氮氧键的平均值0.05017,氮氢键的平均值0.4992,碳氧键的平均值0.5050,碳氢键的平均值0.5006,分别放大10000倍,得到数据的大小顺序还是严格相符的很好。
C=O > N=O > C-H> N-H
799 607 411 386
5050 5017 5005 4992