用共振频率去理解神经网络-将乙烯模型运行300次的数据

在《用神经网络做分子模型:乙烯和乙炔的实验数据》文中将乙烯模型运行了60次,得到C=C的位置的输出是0.5051,本文中将乙烯模型运行了300次,测试这个值是否可以重现。


得到数据


  

平均值C=CC=CC-HC-HC-HC-H迭代次数平均值
0-500.5041811730.50419480.50037270.50043090.499807050.500144511792146
50-1000.5043046950.50414150.49971190.50007270.499768260.50008729643485.4
100-1500.5052200030.50520330.50042120.50024080.500454990.500661615839743
150-2000.5044268250.50433380.50009720.49972520.499541990.499597113957599
200-2500.5040997820.50416650.49974990.49966520.500602970.50039755671932.5
250-3000.5047446190.50485620.50061530.50076540.500336890.500471111469966
平均值0.5044961830.50448270.50016140.500150.500085360.500226511395812

  可以得到C=C双键位置的网络输出值是0.5044,非常稳定,由此数据画图




只要运行次数足够多就可以得到H=I=S=R=0.5044,这是一个不用训练就可以使用的神经网络,乙烯的网络模型特征的收敛于0.5044, 比如可以通过多次迭代判断是否可以得到0.5044来判断这个结构是不是乙烯的结构。当然不排除CH2与其他结构结合产生的键值也接近0.5044,但如果结构足够复杂得到的键值区分度足够高,应该可以用来区分不同的结构,而且这个网络不用训练就可以使用。如果把分子看作神经网络,大自然的策略是先有的特征输出比如化学键的键值,再由特征输出去构建网络结构,而神经网络的策略是先有的结构再这个结构去得到不同的输出。


如果把迭代看作振动,那输出就应该与振动频率直接相关,每个系统都有固有的共振频率,这也就解释了为什么乙烯,乙炔,甲醛,亚硝酸的网络模型会收敛出不同的值。


如果把神经网络的学习过程理解成是一个寻找系统共振频率的过程,就自然的让人想到了傅里叶变换,数学上只有傅里叶级数和泰勒级数等少数几种方法可以将函数展开,如果神经网络可以拟合任意函数,那在数学上只能是在逼近一个级数。否则如何用同一种结构表达所有函数?

第一组数据


C=CC=CC-HC-HC-HC-H迭代次数
0.50023490.50044090.498753760.501974480.495555170.494811324009931
0.50431630.50496070.50110620.504051750.502320970.5037603710492342
0.50580790.50535860.499936390.509956460.499924850.5001571711947483
0.50068510.5009140.499938050.499998120.500425310.50022886291737864
0.50612070.50495630.498880750.49686490.504259730.502840126939695
0.50191940.50168650.499953580.500346470.498329210.5005720246621516
0.50175230.50137760.499969190.499923040.499977750.4997299349070087
0.50684340.50677250.499792810.500232840.499764960.499782324457368
0.51450210.51124440.499410150.502733740.497467820.499573231694789
0.49953060.49876430.498103910.500520510.493712560.4888725753675410
0.5036950.50370080.496168220.498288310.499924810.49965855130995011
0.50467280.50399310.499857470.49966430.496588290.4994875580245312
0.51213440.51007760.50203550.49941670.497696130.4992753218889613
0.50084350.50115680.500569490.500656770.500638520.498397962457737914
0.50042120.50027510.499999390.499998310.499998810.4999982214881182615
0.50849760.50856110.502598610.504319350.499755820.5031736646092816
0.50146260.50149290.499989420.499990760.499956070.5007047905368017
0.50063680.50064510.499995810.499998010.499966020.499978037008687718
0.50392920.50605760.499089750.499950570.502924780.50288365144719819
0.50349290.50318790.499782270.496490330.497568870.499908293415220
0.50400260.50569050.499683310.500803450.504963510.5042763357262721
0.50306490.50415830.499959710.50119780.499951910.50253512177691922
0.50227460.50147370.499399730.500998940.499906110.49783968493158723
0.50461310.50622630.501640630.496385080.503370880.5013811286867024
0.50438840.50527170.499851050.499854630.496762780.499823553222225
0.50409390.50492190.502391010.499787580.499931980.49923119134956026
0.50879030.50899490.50252220.499670420.499611050.5045296534663127
0.50181430.50164880.499958170.499974590.500909080.49998313517014928
0.50281870.50383990.501042230.498539580.501827470.50200801267939129
0.50193750.50196790.499861310.497390250.49675750.49575852231478430
0.508210.51024170.503407280.504576140.504668710.5044873951054131
0.50899580.50972730.504262110.49939150.503646380.5017427534739632
0.50556560.50469010.50341470.499862640.497083720.4963125375533233
0.5109190.5076110.500606080.504950160.504096380.4998833380481934
0.5075690.50757490.501609460.501630020.499715750.5047266243572635
0.50471930.50458860.502347450.499928460.496247170.49984416109882536
0.50143880.50143840.499995490.500993310.500943190.499936992381230137
0.50674890.50637420.499839370.4997570.496622890.5016170255373938
0.50740570.50573960.499834990.499691110.49668710.4986947549676339
0.50089690.50082610.499996820.499997070.49999490.499843463326563940
0.50285820.50319340.50131120.499877110.498362590.49995063288862941
0.50190090.50201840.501661870.499979860.499987320.50200096960659742
0.50491980.50623770.496148510.502359470.502213060.4997976758502543
0.50170530.501690.499545650.499943610.499327080.49889768409091944
0.50135050.50171480.49998350.499806120.499946670.49989862515830845
0.50092130.50074130.499477860.499974070.500214750.500454483705343646
0.5005450.50083690.499990840.499942490.499992490.499994872879674147
0.50058530.50046050.499211340.499995340.499996860.499997375957939548
0.50070480.50062950.499996310.49939230.500524720.499983735815287549
0.51248590.51319410.503460160.499495290.499150640.4983000616457650
       
0.50419490.50418690.500366820.500430420.499803420.500150511792146.36平均值




第二组数据


C=CC=CC-HC-HC-HC-H迭代次数
0.5003990.5002570.4996940.4999990.4999960.4999981.32E+081
0.5068470.5077740.4997160.5047750.4997310.4989194659722
0.4990780.4991670.4860720.5013760.499040.4987022483273
0.5055770.507260.5022550.5049280.5026890.4998756716614
0.5082870.5085980.5036440.4994870.5024060.5043913859125
0.5006720.5009740.4999870.4983860.5003280.499995250782506
0.5006110.5006540.5003670.4999990.5003090.499998939371437
0.5032190.5040920.4963530.4995980.5004190.49982510929148
0.5044720.5039730.4999270.4990850.4998770.4998839442989
0.5023720.5036750.4999540.499770.4999240.499947174988810
0.5011560.5007950.4992040.4997950.5006350.5005571632217111
0.5098550.5089180.4993340.4981190.499290.49920126393012
0.5002540.5009590.4979330.4980450.4999470.498876199383313
0.502160.5025130.4996480.50.4979320.499367267184214
0.5010020.502120.5011410.501950.4999930.5002621681085915
0.5051710.5070970.4970570.4998070.5048170.50494451214116
0.508780.5061530.5049430.5021870.5016630.49979452066017
0.5014310.5015830.4999890.5009850.4999760.499986728590618
0.5033770.5026770.4999270.5025640.4963470.500433184884119
0.5100740.5062920.4983390.499690.5023010.50457133026220
0.5086960.5102650.4996270.4995670.4972280.50407232271521
0.5010930.5009730.4999930.4999910.4999930.4999941765412622
0.5090330.5065640.4997590.5044080.4995540.49975241457923
0.5078660.5062220.4988830.4972450.5050050.49967532083024
0.5056360.5056740.5018240.4998170.4972680.49963464583425
0.499110.4994680.4916110.496690.4992490.499769190192826
0.5114320.5086890.4996270.497780.4981690.49941620408227
0.503430.5044850.5018080.4998950.501160.500473138625528
0.50720.5067720.4995660.4997480.4993720.4974229379629
0.5045840.50420.4990350.4999070.4999270.499899110035830
0.5096390.5091690.5042420.5013760.4989770.49935731357131
0.5047340.5040350.4998520.5003080.4966640.49884383887032
0.5050380.5052960.4975940.4968670.4993360.4998461598233
0.5007830.5008420.4999940.4999950.4999860.4953811834635134
0.5010950.5008750.4999930.4999960.4999960.4999482433000935
0.5036620.5032350.4995770.4963120.499910.49958998961736
0.5018470.5019930.5013850.5006860.499950.499985619250437
0.500970.5015190.5004860.499860.4999870.499805992075738
0.5019670.502670.499980.4999620.4999780.501062488479139
0.5033740.50310.4998390.4997970.4964750.49847884028140
0.5006090.5003750.4999340.4999720.499990.5003437456940141
0.5047740.5043780.4998510.4998520.4960610.4998771719842
0.5037930.5036360.5004420.5004980.4999430.500547205320643
0.5064350.5076380.5042480.5048940.5020690.50302997062444
0.507560.50790.5001870.4997170.4997770.50464443502645
0.513210.5118830.4991910.4985680.5007430.49832212459346
0.5047440.5044360.4998980.5025370.4961510.49987100106347
0.5013950.4997880.4979680.4960470.4965730.49936951492148
0.5023680.5012390.4999750.4980.5020610.499939450354649
0.5040630.5038370.5039120.5029250.4986080.496313106925950
********
0.5042990.5041340.4997150.5000750.4997560.5000839643485平均值


第三组数据

C=CC=CC-HC-HC-HC-H迭代次数 
0.5032870.5030960.4991250.4999290.4999120.49993814866121
0.5073560.5063410.4993690.499610.4997580.4996743735112
0.5074590.5089660.5013440.5038640.5050390.5030846998733
0.51110.5094950.4993220.5050690.4971690.4995512319314
0.5079380.5080010.5037220.5023610.4967670.4997263422285
0.5008740.5012010.499980.499190.5011210.500795186755136
0.5039580.5040850.499160.4966960.502210.4979227853057
0.5066890.5069630.5027520.5030760.5003440.4997494675858
0.5074510.5073740.5032720.5077240.5004770.50155213356699
0.5026090.5032680.4996530.4999220.5013950.500077139503810
0.5003050.5003180.4999990.50.4999920.4999942.22E+0811
0.500410.5004560.4999480.4999990.4992130.4998536005512812
0.5058460.5075210.4998190.4998210.5009470.50497451651713
0.509790.5098040.499480.4992960.4994140.49953325371814
0.5012340.5010170.5000870.5005940.5015510.4999932638675715
0.5060970.5057980.5031670.5047180.4999230.503774126491716
0.5081350.5060080.4991220.4996160.5050510.49933827561817
0.507080.5093520.4996960.4996660.5008380.50391635761218
0.5017430.5022440.4999870.4999730.4996880.500992613930719
0.5004380.5005720.4999490.5004690.4999970.4999974602371220
0.5006180.5012960.499140.4989510.4956090.49555933805421
0.5062550.5041980.5027410.5042510.4969340.49925657559822
0.5043150.5039440.4993220.4964590.4999180.499923120076623
0.5003240.5002740.4999980.4999990.5001650.50031.98E+0824
0.5089570.5077690.503720.4995860.5024460.50381534810625
0.500970.5012380.5007110.4992380.4999670.5003121722126026
0.516420.5142830.4986880.498880.498690.4980568671327
0.5042060.5048090.5019920.4969440.499860.499444124282028
0.505880.507420.4962720.504260.5018090.49996274517929
0.5137940.5134590.4995140.4979280.5027440.50018318490830
0.502160.5021850.499990.4999850.5014570.49997785673731
0.5060990.5097950.5049040.5010940.5009780.50249455180132
0.5098440.5132610.4994550.4995040.499340.50246816995933
0.5008590.50070.5004720.4999230.4999930.4999952837029834
0.5046050.5042330.4984460.4958940.4979950.49974188724135
0.5055180.5062630.5035630.5039610.505050.502928100494136
0.5028630.5033360.4991060.499850.4976870.499055130569837
0.5061720.5056680.496670.4966210.4980310.49979261864038
0.5016660.5019240.496590.4958640.4998740.499906309626439
0.5081260.5068170.5036710.501370.4965810.50302259691240
0.5065980.5065820.501910.5009290.4998280.49981675061441
0.5083520.5044920.4985950.4969220.5047780.50279251031442
0.5108460.5055070.5042230.5042490.4999030.50295656963143
0.5038090.5041940.5007710.4990720.499940.500294159672744
0.5056840.5062850.5074390.4998110.5047270.50208858608745
0.5009030.5007580.499680.500320.5003510.4987413409980046
0.507920.510160.4983440.4997720.5042460.50480436913847
0.5031110.5031110.4999220.4999580.4999510.499824189599048
0.5004730.5004070.4999990.4999970.5003670.4999539465037349
0.5032680.5033960.4961290.4992410.5030130.501958138140650
        
********
0.5052080.5051930.5004190.5002490.5004610.50067715839743平均值




第四组数据


C=CC=CC-HC-HC-HC-H迭代次数 
0.5007990.5005540.4999980.500390.4999950.499989477506031
0.5003460.5002290.50.50.4999990.4999351.8E+082
0.5059630.5080440.5037230.5044630.5035780.5031789464843
0.4998070.4999640.4999420.4999640.4937670.4965367563354
0.5033580.5028640.497220.4967160.4996980.4998649169745
0.5069760.5075890.4997130.4991270.5048830.5049965607886
0.5013890.500860.50.5024350.5005290.499996480994797
0.5096520.5091040.504670.5029540.4997390.4993633562638
0.5032840.5017810.4989180.4991630.5012140.50075427597289
0.5033570.5026310.4999520.4986730.4999440.499933173278010
0.5077540.5073220.5018570.4973520.4999650.49966245954111
0.5045850.5040890.4993990.4961660.5001050.50337132492712
0.49920.4991530.4997480.4986390.4846380.48533398541413
0.503340.5051440.4989140.4968590.4998480.49695648060414
0.5096980.5091920.5049320.5013350.4998630.50363861495715
0.5008130.5014250.5001140.500520.4999760.4988541306462916
0.4999140.4994930.4993670.4997430.4931180.49358333159317
0.5056480.5063410.5020760.4997120.4967580.50288159343518
0.5081890.5063210.5048970.5028290.50050.49984581921119
0.5058020.5077420.5031040.4998720.5016350.49698264403320
0.5003980.5005620.50.4999920.5002820.5002971.42E+0821
0.5102530.5090410.4997980.4973280.5042160.50413338576922
0.5132410.5116750.5023840.4987160.5017690.49887111798323
0.5021080.5018220.4999670.4999560.5004120.495975242339724
0.5087250.5086590.4997370.4998050.4997560.4995738089225
0.5005290.5007470.4999980.4999940.5004380.5002796737266326
0.501130.5010190.4999850.4999770.4999890.4999911480618327
0.5068140.5071640.4995240.4997420.4995650.49980345807428
0.5034320.5043560.4965730.4994790.4984470.502722107505229
0.5074910.5051110.5037060.4968850.4998320.49983258744330
0.5065120.5044240.4970890.499850.5030550.49983855106731
0.5029630.5027910.4998790.4979310.4999780.499256148438232
0.5080290.5078580.4979850.499590.4987510.49895631735633
0.5076790.5084990.4996270.5012870.5010260.5046941822134
0.503570.5032220.4999260.5009060.5023810.499942166860935
0.5001120.4997130.4963740.4999050.4973390.495404142045136
0.507210.5048180.4968360.5038330.4997460.4998170193237
0.5008420.5009830.5005150.5005230.4998460.4993991599670438
0.5005250.5009730.4999820.4999980.4999810.4999963258150939
0.5021510.5023610.4962950.4960160.4967330.499947239393640
0.5082280.5097970.4995430.4997280.4996470.49991938785341
0.5108320.5117960.4992840.5036410.5023060.49818718856042
0.5004140.5004950.4999930.4998530.4999980.4999987471147843
0.5022940.5022090.4999770.501510.4999860.499937676486644
0.5029040.5029050.4998380.4998830.4958620.496439149162945
0.5017390.5024910.4994430.4959840.5009140.4999319714046
0.5065480.5064570.5023970.4997580.4969110.50027249402047
0.5013490.5014830.4999830.5003310.4999860.498266739843548
0.5124350.5107980.4998220.4975140.4981730.50256922726549
0.5011420.5021690.4999380.5001620.4999830.4999756418692 
        
********
0.5044290.5043250.5000990.499740.4995410.49959613957599平均值

第五组数据



C=CC=CC-HC-HC-HC-H迭代次数 
0.5032210.5051420.5033890.5017360.4965990.50184113282141
0.504890.5061790.499850.5005470.5034690.4968694956712
0.5041410.5036170.4971140.4996560.4998990.49651311960843
0.5006040.5005280.4951270.4963430.5015170.504322972374
0.5076820.5088860.4992930.4974070.500730.4992362801795
0.5077960.5102580.5010140.5045080.5045480.5049626024216
0.5048310.5045940.4965920.49990.5013560.5033919502577
0.5046160.5036910.499310.4999230.5013660.50332912736708
0.5082280.5070830.5028170.4997520.499760.4975793515849
0.5013830.5007360.4992990.5005580.4999920.4999881563411810
0.5004760.50050.4999860.5003950.5002570.500317106042911
0.5016110.5021210.4988080.4999820.4998970.499901472159912
0.5069990.5064270.4968170.4997750.4997640.50264458244113
0.5033720.5041590.4998950.496580.4997910.49811387171014
0.5007070.5004270.499990.4999940.50060.4999954097221015
0.5036330.5036050.4998790.4992380.4964530.499913100956216
0.5024820.5030750.4999650.5008870.4999720.499953284722417
0.5021660.5015010.4986140.4995810.5001280.500648475546818
0.5057470.5055470.5048790.4997450.4997460.49683457049619
0.4979610.4988370.4939360.4909460.5007610.49759625659220
0.5042910.503730.4982720.4993510.4991920.499719142594721
0.505790.5043660.4998770.4987550.5017530.49987669689822
0.5017470.502090.4998880.5004950.4999750.499978545884823
0.5026790.502090.4979830.4999490.4996490.497692186997424
0.5024770.501980.5008490.4982620.4999820.499978564428525
0.5053370.5067030.5034430.4998140.5046470.50468561437126
0.5053660.5071680.497210.5029730.4997140.49901742409427
0.506740.5067420.5048570.5013190.4997630.50185769584128
0.5049260.5046370.4994670.4998620.4967580.49948368140529
0.5025690.5017440.5017230.499010.4998510.499961331122630
0.5041390.5055460.499850.4997160.4989470.49987680693631
0.5020420.502070.5014550.5006940.5011120.501261082843332
0.5010290.5010210.5001030.4999910.4997550.4999871126191433
0.5003680.5005930.496490.4999960.5001050.5003835533294334
0.5034120.5017190.5010990.5015010.5005490.501126865046535
0.5069690.507190.4998230.4997980.5035430.49970246408736
0.5057120.5062810.4998150.5013550.5023890.50493763276137
0.5026960.502080.5014390.4999830.5008830.501333565346338
0.5032260.5021820.5017630.501020.5001080.49991366687939
0.4996320.5014290.4904660.4911210.4994070.50396929893840
0.5016970.5026360.4995850.4999260.4999370.495961229578941
0.5017770.5022260.4999670.499930.4999320.495737317988442
0.5072040.5059280.4973940.4996110.5025240.50152442837643
0.5083540.5076270.5037490.4997030.4996620.49938932423344
0.5080140.5071570.5023740.4998930.5040740.50504983057945
0.5074830.5071250.4967540.499830.5010980.50000573247846
0.5089410.5108480.5024020.4991270.4987150.49911913470047
0.5072070.5082190.4995190.5036890.5043860.50427849000148
0.5092770.5072830.5038990.4984040.5050140.50018756116149
0.5017590.501710.4994690.5005980.5005280.499975614254950
        
********
0.5041080.5041810.4997510.4996630.5006110.5003985671932平均值


第六组数据


C=CC=CC-HC-HC-HC-H迭代次数
0.506530.5060320.5033010670.49991350.4994940.4967074450091
0.5006290.5007820.4999952220.49998490.4999960.499748234504222
0.5085150.507970.49722720.50410590.4997820.5007694886323
0.5003390.5006720.4999986970.5002090.4999960.500341707980394
0.5008230.5004650.5001407820.50036030.4999940.499998572413575
0.5028240.503480.4984246540.5014340.5012960.4998129185996
0.5013180.5013960.4999735550.49999040.4999470.499978140864237
0.5076180.5059450.4997911880.50469540.4993840.500765482148
0.50640.5076340.4972957010.50069650.4978760.4996833998419
0.5036020.5028750.5014069880.49994890.4988450.499959250691110
0.5017580.5021130.4999294060.49996450.4999420.499967317000011
0.5105680.5079550.5030831670.50379380.4997970.50284946244112
0.5026160.5047770.4983909550.49991060.4998390.49657371770013
0.5051950.5081760.504932510.49978170.5038160.50187973150414
0.5029910.5030030.4999130970.50006880.496010.499908134216215
0.5019530.5015160.5008618340.49943510.5008680.499971510095516
0.5048340.5072230.4997852920.50310440.5009160.503575102921217
0.508660.5098440.4996344980.50493650.5031270.49892847610218
0.508370.5069510.5016156620.50430240.4997680.49702744172019
0.5035870.5031580.5002394680.49995340.4998520.498891161182120
0.5090910.5081510.5024313720.50416380.5034570.5050588539021
0.5061020.5053420.4965661160.4998480.5031990.49984272761922
0.5065450.506640.4997923240.50477930.4997220.49962642017923
0.5079160.5060720.5038147440.50342340.4997680.5026244969824
0.5025420.5027320.4993434910.49989860.4958860.49951178737425
0.5057830.5047880.5030163260.49910790.4986550.49976490509526
0.5078650.5079090.5011046490.50060550.4995910.49987336575427
0.5030260.5032610.5011066280.49866810.4999280.496613113384728
0.5078850.5055260.503989110.50262590.5046290.50244649038029
0.5033210.5052640.5022957580.49990690.4964070.50286880754230
0.5003610.5005810.5003000550.5000410.4999990.4999552.18E+0831
0.5011520.5017060.4999932290.49999320.4999880.5007091157873832
0.5021540.5027270.4999316090.49997870.4999750.499981540483233
0.5034670.5047840.4998409080.4999240.4999220.496057113662234
0.5085990.5093760.5046398630.5000290.5043930.50337951718135
0.5087770.5085040.4998713550.50490160.4996330.5045360215836
0.5070440.5079540.5043274380.50374720.5049680.50351563516437
0.5057030.50360.4995024720.496420.5028770.50128668569338
0.508030.5070880.4997433710.49928220.5032620.49937330644139
0.5068380.5075010.5006588090.49966970.499870.49679859494140
0.505830.5055930.4999137870.50267070.4958540.499919109922641
0.5056420.5074950.4998769520.50037890.505050.50354889492742
0.5028180.5023750.4999379720.49603910.5009390.499957353754943
0.5037460.5040580.5034005420.49992370.4997190.499835109262144
0.5047720.5084920.4987615980.49964940.4995150.50495539971345
0.5023850.5014560.4999839250.49950670.4999690.499965569817446
0.5005860.500590.5003932730.49999010.4995160.4999985056582647
0.5004460.5003730.4999878120.49987350.4999980.4999957328645948
0.5037320.5050830.5005693080.4960390.4999190.499921118269949
0.5056990.5052570.4992922060.49988990.499840.5045862859450
********
0.504740.5048450.5006065590.50075130.500340.50047611469966平均值



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