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应用化学C4H12Si类四甲基硅结构的神经网络

發布時間：2025/4/5 编程问答 23 豆豆

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用神經網絡的反向傳導原理模擬振動制作一個網絡，讓這個網絡的結構與四甲基硅的結構相同。網絡的收斂標準是單鍵兩端的輸出函數的差值的絕對值小于δ，

讓δ等于0.5到1e-6的34個值。每個δ收斂199次取平均值。網絡的輸入等于原子序數/30.網絡用一種只等值但并不耦合的方法運行，也就是共有17套獨立的網絡。

收集到的數據

c0si	c0h2	c0h1	c0h0	c1si	c1h5	c1h4	c1h3	c2si	c2h6	c2h7	c2h8	c3si	c3h9	c3h10	c3h11	迭代次數	δ	耗時ms/次	耗時ms/199次
0.835655	0.838679	0.833371	0.832662	0.836242	0.83956	0.838843	0.833851	0.836194	0.839187	0.840844	0.836915	0.839616	0.837143	0.840839	0.839914	1	0.5	0.472362	110
0.841923	0.831103	0.830396	0.830275	0.839066	0.830209	0.825592	0.821593	0.84087	0.821726	0.827559	0.828609	0.842976	0.834711	0.829397	0.828059	1.507538	0.4	0.155779	31
0.86434	0.785728	0.793718	0.79038	0.858981	0.785458	0.787002	0.787494	0.861602	0.78268	0.787461	0.798358	0.858903	0.783886	0.790662	0.787949	14.73869	0.3	0.864322	172
0.876459	0.728286	0.735253	0.726365	0.880864	0.727327	0.726926	0.722291	0.87454	0.728521	0.730179	0.723856	0.881272	0.727568	0.731708	0.731611	35.40704	0.2	1.175879	234
0.895583	0.666444	0.671789	0.675441	0.894947	0.673145	0.672572	0.669025	0.891072	0.66724	0.66924	0.672854	0.894525	0.673381	0.670065	0.67138	67.65327	0.1	1.964824	391
0.902567	0.62086	0.618497	0.619798	0.905183	0.617007	0.623375	0.624577	0.904909	0.623275	0.62474	0.62143	0.906301	0.621181	0.623682	0.62301	166.6482	0.01	5.18593	1032
0.905731	0.613366	0.616569	0.623291	0.905163	0.617539	0.618944	0.619051	0.905055	0.616387	0.620007	0.619287	0.908122	0.616047	0.615409	0.617464	278.1457	0.001	8.095477	1611
0.908588	0.617192	0.616668	0.617116	0.908616	0.617793	0.616786	0.612506	0.906533	0.614031	0.610194	0.616682	0.906619	0.619116	0.622162	0.62095	286.7085	9.00E-04	8.100503	1627
0.909477	0.611791	0.620836	0.620368	0.908485	0.616047	0.615283	0.619479	0.909164	0.618382	0.61417	0.614048	0.908094	0.618118	0.619489	0.622579	294.9095	8.00E-04	8.095477	1626
0.90802	0.61865	0.617141	0.616228	0.908473	0.617303	0.614763	0.618868	0.907738	0.615106	0.616824	0.61991	0.906713	0.616671	0.615832	0.617261	301.3518	7.00E-04	8.165829	1625
0.905475	0.616084	0.619986	0.612752	0.909482	0.618228	0.617263	0.624813	0.906271	0.611089	0.614982	0.617299	0.905287	0.616584	0.61355	0.618221	306.6633	6.00E-04	8.281407	1648
0.904709	0.618546	0.615507	0.619756	0.908246	0.618596	0.617484	0.617053	0.907272	0.621116	0.61598	0.612838	0.909083	0.617553	0.619694	0.616952	314.6231	5.00E-04	8.798995	1751
0.908476	0.621508	0.618154	0.617717	0.907759	0.620372	0.619703	0.618956	0.906719	0.617847	0.616071	0.615885	0.908454	0.615038	0.615025	0.614204	326.7638	4.00E-04	8.643216	1720
0.904096	0.617583	0.618069	0.616114	0.908212	0.611906	0.616378	0.617533	0.908157	0.616504	0.616859	0.618559	0.907807	0.618246	0.617132	0.615607	345.0201	3.00E-04	9.19598	1830
0.906513	0.617191	0.62049	0.614578	0.905335	0.619494	0.617487	0.6178	0.905969	0.620606	0.613865	0.617216	0.903199	0.618624	0.618234	0.620438	363.7085	2.00E-04	9.592965	1909
0.909265	0.614903	0.61878	0.619813	0.90921	0.623267	0.624834	0.618033	0.907001	0.618409	0.620569	0.618886	0.909662	0.614834	0.621997	0.616784	404.1307	1.00E-04	10.76884	2143
0.901721	0.614867	0.620682	0.620847	0.904311	0.617585	0.616485	0.617527	0.904611	0.613601	0.617175	0.612657	0.904233	0.618918	0.614728	0.613725	400.3869	9.00E-05	10.53266	2096
0.90899	0.616149	0.613083	0.618597	0.903005	0.61718	0.619529	0.615484	0.910178	0.622098	0.618343	0.62168	0.90226	0.617338	0.617523	0.613987	405.8543	8.00E-05	10.68844	2127
0.90871	0.622477	0.615412	0.620735	0.903701	0.613465	0.615648	0.616796	0.903442	0.621284	0.623714	0.62084	0.906811	0.620842	0.616345	0.617244	413.3769	7.00E-05	10.92462	2174
0.903574	0.615482	0.618034	0.617704	0.910326	0.615384	0.618286	0.614485	0.903828	0.615298	0.619212	0.616509	0.903699	0.620582	0.616894	0.617331	421.0503	6.00E-05	11.08543	2206
0.907561	0.6169	0.617745	0.612548	0.90554	0.616732	0.619124	0.619146	0.90859	0.614705	0.618308	0.614524	0.902899	0.62004	0.616391	0.621631	437.1407	5.00E-05	11.62814	2314
0.91003	0.617163	0.620628	0.621542	0.902972	0.619588	0.612681	0.618229	0.906647	0.616026	0.619357	0.617082	0.902318	0.620143	0.616883	0.614879	447.7538	4.00E-05	11.78894	2346
0.909872	0.617208	0.615285	0.615381	0.904238	0.616982	0.618801	0.614718	0.904771	0.614818	0.622013	0.61881	0.908097	0.620084	0.623531	0.612679	461.8442	3.00E-05	12.18593	2425
0.907365	0.620364	0.618638	0.613494	0.905378	0.61932	0.614413	0.61729	0.907911	0.618506	0.615483	0.616188	0.906698	0.614113	0.61666	0.617185	476.8894	2.00E-05	12.57286	2502
0.904941	0.616181	0.617318	0.617411	0.911493	0.61697	0.618895	0.617409	0.905297	0.618531	0.619127	0.621738	0.905152	0.618263	0.612085	0.617707	513.1709	1.00E-05	13.51759	2690
0.907969	0.611784	0.619157	0.618516	0.907548	0.616996	0.62313	0.620573	0.907079	0.6157	0.616214	0.624612	0.90551	0.616419	0.618369	0.616148	525.3568	9.00E-06	13.83417	2769
0.906432	0.616523	0.619181	0.62278	0.909265	0.618434	0.614917	0.621058	0.908606	0.616944	0.624366	0.614498	0.908302	0.616486	0.616281	0.614327	539.9598	8.00E-06	14.1407	2814
0.909424	0.619663	0.615489	0.612704	0.907205	0.622941	0.621291	0.6165	0.903183	0.621769	0.617016	0.621189	0.90722	0.615302	0.617545	0.616658	539.7387	7.00E-06	14.69849	2925
0.907794	0.618838	0.621367	0.615282	0.907248	0.619055	0.617457	0.618953	0.909761	0.618293	0.620893	0.618192	0.907978	0.618057	0.617853	0.617021	545.9045	6.00E-06	14.38191	2862
0.907084	0.61792	0.615553	0.61934	0.909927	0.614286	0.622769	0.617058	0.909819	0.611709	0.6183	0.617866	0.908536	0.615493	0.618477	0.615896	558.3015	5.00E-06	14.8593	2957
0.906104	0.619957	0.614801	0.615464	0.907949	0.613981	0.618872	0.623357	0.904703	0.618123	0.618623	0.61463	0.907463	0.612226	0.612233	0.616482	564.3618	4.00E-06	14.85427	2972
0.907488	0.619772	0.619295	0.617351	0.906089	0.612728	0.615757	0.61834	0.903031	0.618863	0.623593	0.614841	0.902676	0.615056	0.616316	0.624118	573.6281	3.00E-06	15.24623	3034
0.909056	0.619789	0.615164	0.61776	0.908731	0.6197	0.61564	0.621011	0.904909	0.616781	0.617903	0.620109	0.907209	0.622057	0.616438	0.620346	611.3317	2.00E-06	16.19095	3222
0.906673	0.616523	0.617877	0.622168	0.909541	0.621985	0.612937	0.616358	0.905091	0.614499	0.616388	0.625131	0.907406	0.62483	0.615968	0.618341	629.3015	1.00E-06	16.9799	3394
?	?	?	?	?	?	?	?	?	?	?	?	?	?	?	?	?	?	?	?
0.907371	0.617498	0.617552	0.617865	0.907036	0.617715	0.617972	0.618017	0.906235	0.617156	0.619295	0.61842	0.906007	0.617952	0.616975	0.616973	498.3938	3.13E-05	13.20418	2630.105

統計相對穩定的1e-4到1e-6的區間的數據，

?	C-Si	C-H	C-H	C-H
C0	0.907371	0.617498	0.617552	0.617865
C1	0.907036	0.617715	0.617972	0.618017
C2	0.906235	0.617156	0.619295	0.61842
C3	0.906007	0.617952	0.616975	0.616973
?	0.906662	0.617782	?	?

可以明顯的觀察到只有C-Si鍵和C-H鍵兩種鍵值，其中C-Si鍵值約為0.90662，C-H鍵的鍵值約為0.617782。這個現象很好的體現了一種結構上的對稱性。

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