Errors

[sbhakat]

Hi,

So I am trying to plot my distance on the top of a tICA model

I used the following code

# lets visualize the data, and the dominant tICA solution from matplotlib import pyplot as plt plt.scatter(raw_feat[0][:,0],raw_feat[0][:,1],c=tica_features[0],cmap='viridis')

I get an error like

`---------------------------------------------------------------------------
TypeError Traceback (most recent call last)
in ()
1 # lets visualize the data, and the dominant tICA solution
2 from matplotlib import pyplot as plt
----> 3 plt.scatter(raw_feat[0][:,0],raw_feat[0][:,1],c=tica_features[0],cmap='viridis')

TypeError: 'ContactFeaturizer' object does not support indexing`

I also installed vde however it seems like I can't call it

from vde import VDE

It produces an error like

`---------------------------------------------------------------------------
ModuleNotFoundError Traceback (most recent call last)
in ()
----> 1 from vde import VDE

ModuleNotFoundError: No module named 'vde'`

[sbhakat]

But I can call the following code

from vde_metadynamics import *

[sbhakat]

Also when I try to print the tiCA components they look something like following. Seems something is wrong

[msultan]

please install the following : https://github.com/msmbuilder/vde

vde_metadynamics is built on top of that library

[msultan]

how many features do you have? that looks like 2 tics wth 2 features

[sbhakat]

Yes I have two tICS and 2 features. But in wwdomain case it seems like you provide the tIC data as a training set

train_tica_data = [tica_data[i][::1,:2] for i in tica_data.keys()] concat_train_data = np.concatenate([tica_data[i][::1,:3] for i in tica_data.keys()])

What are these 1 and 2 in tica_data[i][::1,:2] are they mean tIC1 and tIC 2? Why it is 1 and 3 in the next line tica_data[i][::1,:3]?

Whereas in case of alanine dipeptide you provided the sin_cos features as training set? Why so

`:

#model = VDE(4,100,hidden_layer_depth=2,hidden_size=16,n_epochs=50,learning_rate=1e-3)

model.fit(sin_cos_feat)

torch.save(model,"trained_ala.pkl")

`
Is this 4 in VDE(4 refers to the number of features?

[msultan]

train_tica_data = [tica_data[i][::1,:2] for i in tica_data.keys()] concat_train_data =

The 1 is the stride (i.e. every frame), and 2 is going up to column 2 (so 0th and 1st tic). I played around with what stride to use, and how many tICs but 1 was fast enough

np.concatenate([tica_data[i][::1,:3] for i in tica_data.keys()])

That 3 should be a 2. It doesnt matter though because python is smart enough to automatically only go up to the 2nd column.

Whereas in case of alanine dipeptide you provided the sin_cos features as training set? Why so

I would recommend reading the manuscript for more details.
https://arxiv.org/abs/1801.00636

But basically, i argued that training these models on large proteins takes too long and the models get very large very fast. That makes them terrible CVs since the compute time could easily exceed plain unbiased sampling. Using tICA as a pre-processing step allows us to have faster convergence since we are limited to a few tICs and we can build smaller networks so they are easier to sample.

Is this 4 in VDE(4 refers to the number of features?

yep 4 is the features and 100 is the lagtime

[sbhakat]

When running this getting the following error

train_tica_data = [tica_data[i][::1,:2] for i in tica_data.keys()] concat_train_data = np.concatenate([tica_data[i][::1,:2] for i in tica_data.keys()])

Error

---

AttributeError Traceback (most recent call last)
in ()
----> 1 train_tica_data = [tica_data[i][::1,:2] for i in tica_data.keys()]
2 concat_train_data = np.concatenate([tica_data[i][::1,:2] for i in tica_data.keys()])

AttributeError: 'tICA' object has no attribute 'keys'

[msultan]

Oh thats my fault. I use an older/different variant of the tica_data object. Basically, i use dictionaries where as the default msmbuilder output is list of lists now. To use my code for that, replace all of:

[tica_data[i][::1,:2] for i in tica_data.keys()] 

with

[ i[::1,:2] for i in tica_data]

[sbhakat]

Gives an error like

---

TypeError Traceback (most recent call last)
in ()
----> 1 train_tica_data = [ i[::1,:2] for i in tica_data]
2 concat_train_data = np.concatenate([ i[::1,:2] for i in tica_data])

TypeError: 'tICA' object is not iterable

[msultan]

tica_data is the output of the tica_object and not the object itself. I.e its the projection of each of your simulation frames in this reduced dimension.

tica_obj =tICA(change your parameters here)
tica_data = tica_obj.fit_transform(intput_features)

[sbhakat]

Okay I got this crazily huge Plumed input file but there are some questions

There is existence of ARG=l0_0,l0_1 but where does in the script it is defined? I think it should be l0_0 instead of f0_0.

RESTART
DISTANCE ATOMS=535,1204 LABEL=ca_35_79

DISTANCE ATOMS=3337,4559 LABEL=ca_215_293

MATHEVAL ARG=ca_35_79 FUNC=x LABEL=f0_0 PERIODIC=NO

MATHEVAL ARG=ca_215_293 FUNC=x LABEL=f0_1 PERIODIC=NO

COMBINE LABEL=l1_0nb ARG=l0_0,l0_1 COEFFICIENTS=0.06554490327835083,0.2746332287788391 PERIODIC=NO
MATHEVAL ARG=l1_0nb FUNC=x+0.5501546263694763 LABEL=l1_0 PERIODIC=NO
COMBINE LABEL=l1_1nb ARG=l0_0,l0_1 COEFFICIENTS=-0.29690614342689514,0.305688738822937 PERIODIC=NO
MATHEVAL ARG=l1_1nb FUNC=x+-0.6318131685256958 LABEL=l1_1 PERIODIC=NO
COMBINE LABEL=l1_2nb ARG=l0_0,l0_1 COEFFICIENTS=-0.14220383763313293,0.019162416458129883 PERIODIC=NO
MATHEVAL ARG=l1_2nb FUNC=x+-0.6208758354187012 LABEL=l1_2 PERIODIC=NO
COMBINE LABEL=l1_3nb ARG=l0_0,l0_1 COEFFICIENTS=-0.12155553698539734,-0.22282317280769348 PERIODIC=NO
MATHEVAL ARG=l1_3nb FUNC=x+0.6381677985191345 LABEL=l1_3 PERIODIC=NO
COMBINE LABEL=l1_4nb ARG=l0_0,l0_1 COEFFICIENTS=0.5174462199211121,-0.35785380005836487 PERIODIC=NO
MATHEVAL ARG=l1_4nb FUNC=x+-0.3738282024860382 LABEL=l1_4 PERIODIC=NO
COMBINE LABEL=l1_5nb ARG=l0_0,l0_1 COEFFICIENTS=-0.05233946442604065,0.11594551801681519 PERIODIC=NO
MATHEVAL ARG=l1_5nb FUNC=x+-0.13333427906036377 LABEL=l1_5 PERIODIC=NO
COMBINE LABEL=l1_6nb ARG=l0_0,l0_1 COEFFICIENTS=0.49605804681777954,0.4472001791000366 PERIODIC=NO
MATHEVAL ARG=l1_6nb FUNC=x+-0.1389445662498474 LABEL=l1_6 PERIODIC=NO
COMBINE LABEL=l1_7nb ARG=l0_0,l0_1 COEFFICIENTS=-0.32145971059799194,0.19390445947647095 PERIODIC=NO
MATHEVAL ARG=l1_7nb FUNC=x+0.6670902371406555 LABEL=l1_7 PERIODIC=NO
COMBINE LABEL=l1_8nb ARG=l0_0,l0_1 COEFFICIENTS=-0.12604239583015442,-0.17745918035507202 PERIODIC=NO
MATHEVAL ARG=l1_8nb FUNC=x+-0.4549526274204254 LABEL=l1_8 PERIODIC=NO
COMBINE LABEL=l1_9nb ARG=l0_0,l0_1 COEFFICIENTS=0.3702007532119751,0.023691534996032715 PERIODIC=NO
MATHEVAL ARG=l1_9nb FUNC=x+-0.685233473777771 LABEL=l1_9 PERIODIC=NO
COMBINE LABEL=l1_10nb ARG=l0_0,l0_1 COEFFICIENTS=0.11248189210891724,0.3526993989944458 PERIODIC=NO
MATHEVAL ARG=l1_10nb FUNC=x+-0.638794481754303 LABEL=l1_10 PERIODIC=NO
COMBINE LABEL=l1_11nb ARG=l0_0,l0_1 COEFFICIENTS=-0.4916013479232788,-0.26479610800743103 PERIODIC=NO
MATHEVAL ARG=l1_11nb FUNC=x+0.058946073055267334 LABEL=l1_11 PERIODIC=NO
COMBINE LABEL=l1_12nb ARG=l0_0,l0_1 COEFFICIENTS=-0.186771959066391,-0.06979715824127197 PERIODIC=NO
MATHEVAL ARG=l1_12nb FUNC=x+0.011141955852508545 LABEL=l1_12 PERIODIC=NO
COMBINE LABEL=l1_13nb ARG=l0_0,l0_1 COEFFICIENTS=-0.042022138833999634,-0.25095871090888977 PERIODIC=NO
MATHEVAL ARG=l1_13nb FUNC=x+-0.29550233483314514 LABEL=l1_13 PERIODIC=NO
COMBINE LABEL=l1_14nb ARG=l0_0,l0_1 COEFFICIENTS=0.32619035243988037,-0.2961004376411438 PERIODIC=NO
MATHEVAL ARG=l1_14nb FUNC=x+-0.10400086641311646 LABEL=l1_14 PERIODIC=NO
COMBINE LABEL=l1_15nb ARG=l0_0,l0_1 COEFFICIENTS=0.4934512972831726,-0.42806297540664673 PERIODIC=NO
MATHEVAL ARG=l1_15nb FUNC=x+-0.20751455426216125 LABEL=l1_15 PERIODIC=NO
COMBINE LABEL=l1_16nb ARG=l0_0,l0_1 COEFFICIENTS=-0.19802510738372803,0.22219806909561157 PERIODIC=NO
MATHEVAL ARG=l1_16nb FUNC=x+0.19170606136322021 LABEL=l1_16 PERIODIC=NO
COMBINE LABEL=l1_17nb ARG=l0_0,l0_1 COEFFICIENTS=-0.22702082991600037,-0.3836846351623535 PERIODIC=NO
MATHEVAL ARG=l1_17nb FUNC=x+0.2593405842781067 LABEL=l1_17 PERIODIC=NO
COMBINE LABEL=l1_18nb ARG=l0_0,l0_1 COEFFICIENTS=0.008050918579101562,-0.13669684529304504 PERIODIC=NO
MATHEVAL ARG=l1_18nb FUNC=x+0.5341594815254211 LABEL=l1_18 PERIODIC=NO
COMBINE LABEL=l1_19nb ARG=l0_0,l0_1 COEFFICIENTS=-0.5099005699157715,-0.4131133556365967 PERIODIC=NO
MATHEVAL ARG=l1_19nb FUNC=x+-0.11483675241470337 LABEL=l1_19 PERIODIC=NO
MATHEVAL ARG=l1_0 FUNC=x/(1+exp(-x)) LABEL=l2_0 PERIODIC=NO
MATHEVAL ARG=l1_1 FUNC=x/(1+exp(-x)) LABEL=l2_1 PERIODIC=NO
MATHEVAL ARG=l1_2 FUNC=x/(1+exp(-x)) LABEL=l2_2 PERIODIC=NO
MATHEVAL ARG=l1_3 FUNC=x/(1+exp(-x)) LABEL=l2_3 PERIODIC=NO
MATHEVAL ARG=l1_4 FUNC=x/(1+exp(-x)) LABEL=l2_4 PERIODIC=NO
MATHEVAL ARG=l1_5 FUNC=x/(1+exp(-x)) LABEL=l2_5 PERIODIC=NO
MATHEVAL ARG=l1_6 FUNC=x/(1+exp(-x)) LABEL=l2_6 PERIODIC=NO
MATHEVAL ARG=l1_7 FUNC=x/(1+exp(-x)) LABEL=l2_7 PERIODIC=NO
MATHEVAL ARG=l1_8 FUNC=x/(1+exp(-x)) LABEL=l2_8 PERIODIC=NO
MATHEVAL ARG=l1_9 FUNC=x/(1+exp(-x)) LABEL=l2_9 PERIODIC=NO
MATHEVAL ARG=l1_10 FUNC=x/(1+exp(-x)) LABEL=l2_10 PERIODIC=NO
MATHEVAL ARG=l1_11 FUNC=x/(1+exp(-x)) LABEL=l2_11 PERIODIC=NO
MATHEVAL ARG=l1_12 FUNC=x/(1+exp(-x)) LABEL=l2_12 PERIODIC=NO
MATHEVAL ARG=l1_13 FUNC=x/(1+exp(-x)) LABEL=l2_13 PERIODIC=NO
MATHEVAL ARG=l1_14 FUNC=x/(1+exp(-x)) LABEL=l2_14 PERIODIC=NO
MATHEVAL ARG=l1_15 FUNC=x/(1+exp(-x)) LABEL=l2_15 PERIODIC=NO
MATHEVAL ARG=l1_16 FUNC=x/(1+exp(-x)) LABEL=l2_16 PERIODIC=NO
MATHEVAL ARG=l1_17 FUNC=x/(1+exp(-x)) LABEL=l2_17 PERIODIC=NO
MATHEVAL ARG=l1_18 FUNC=x/(1+exp(-x)) LABEL=l2_18 PERIODIC=NO
MATHEVAL ARG=l1_19 FUNC=x/(1+exp(-x)) LABEL=l2_19 PERIODIC=NO
COMBINE LABEL=l3_0nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.37311723828315735,0.32305651903152466,0.13286960124969482,0.19674187898635864,-0.36180055141448975,-0.33506640791893005,-0.03915858268737793,-0.26623547077178955,0.284183144569397,-0.03008890151977539,-0.0675334632396698,0.23631811141967773,-0.040327638387680054,-0.3866458237171173,-0.22448110580444336,0.2973839044570923,-0.22027239203453064,0.346582293510437,0.042396366596221924,-0.1407286524772644 PERIODIC=NO
MATHEVAL ARG=l3_0nb FUNC=x+0.0271320641040802 LABEL=l3_0 PERIODIC=NO
COMBINE LABEL=l3_1nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.016553640365600586,0.3691502809524536,-0.014315009117126465,0.3497200608253479,-0.04929232597351074,-0.1388188898563385,-0.3261203467845917,-0.33304351568222046,0.05896836519241333,-0.22956521809101105,0.0444415807723999,0.22712790966033936,-0.2968505620956421,-0.1754051297903061,-0.14443698525428772,0.366946816444397,0.12046164274215698,-0.04270586371421814,-0.11704468727111816,0.1500946283340454 PERIODIC=NO
MATHEVAL ARG=l3_1nb FUNC=x+0.18308812379837036 LABEL=l3_1 PERIODIC=NO
COMBINE LABEL=l3_2nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.1762986034154892,0.3721194267272949,-0.030538111925125122,0.2796725034713745,-0.37683770060539246,-0.2643505930900574,-0.08289352059364319,-0.10130172967910767,0.14268624782562256,0.027905434370040894,0.1646859049797058,-0.13300859928131104,-0.3166995644569397,-0.06385162472724915,0.30303823947906494,-0.0171697735786438,-0.18596318364143372,-0.24155780673027039,0.09672656655311584,0.31123530864715576 PERIODIC=NO
MATHEVAL ARG=l3_2nb FUNC=x+-0.07420814037322998 LABEL=l3_2 PERIODIC=NO
COMBINE LABEL=l3_3nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.13564160466194153,-0.14395271241664886,0.03235664963722229,-0.36165812611579895,0.187436044216156,-0.06797516345977783,-0.3036041855812073,0.30649471282958984,-0.3670727610588074,0.22612494230270386,-0.34177905321121216,0.2636181712150574,-0.37143656611442566,-0.0985589325428009,0.08195197582244873,0.1404288411140442,-0.3395446538925171,-0.260180801153183,-0.1047416627407074,0.28022706508636475 PERIODIC=NO
MATHEVAL ARG=l3_3nb FUNC=x+-0.21959815919399261 LABEL=l3_3 PERIODIC=NO
COMBINE LABEL=l3_4nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.17470252513885498,0.12234848737716675,0.22151750326156616,-0.2728694975376129,-0.02352815866470337,-0.22341030836105347,0.1300562024116516,0.17828762531280518,-0.08961313962936401,-0.11645767092704773,-0.0645388662815094,-0.004466801881790161,-0.2513044774532318,-0.22772443294525146,-0.23104780912399292,-0.07473739981651306,0.012113183736801147,0.2515879273414612,0.031581491231918335,-0.20227821171283722 PERIODIC=NO
MATHEVAL ARG=l3_4nb FUNC=x+0.16932719945907593 LABEL=l3_4 PERIODIC=NO
COMBINE LABEL=l3_5nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.23915505409240723,-0.22197027504444122,-0.2726057767868042,-0.1310214102268219,0.07088574767112732,-0.024105042219161987,0.26447367668151855,-0.10594257712364197,0.08906227350234985,0.11770963668823242,0.25951147079467773,0.3655901551246643,-0.31368696689605713,-0.242274209856987,-0.03954160213470459,0.32216399908065796,-0.11870324611663818,0.16034311056137085,0.28251326084136963,0.35127079486846924 PERIODIC=NO
MATHEVAL ARG=l3_5nb FUNC=x+0.0075778961181640625 LABEL=l3_5 PERIODIC=NO
COMBINE LABEL=l3_6nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.22169458866119385,0.04283592104911804,-0.20267614722251892,0.2671881318092346,-0.13372430205345154,0.2389681339263916,-0.05834507942199707,0.34574806690216064,0.13163793087005615,0.14592039585113525,-0.031893253326416016,0.33749353885650635,-0.25986844301223755,-0.37422677874565125,-0.11987683176994324,0.31315308809280396,0.014439821243286133,-0.3622027039527893,0.30001187324523926,0.2674584984779358 PERIODIC=NO
MATHEVAL ARG=l3_6nb FUNC=x+-0.22104805707931519 LABEL=l3_6 PERIODIC=NO
COMBINE LABEL=l3_7nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.05378085374832153,0.2912721037864685,-0.3638617992401123,0.13848567008972168,-0.12721765041351318,0.13017350435256958,0.2627512216567993,-0.2324279099702835,0.24187898635864258,-0.38517940044403076,-0.25848641991615295,-0.3349149227142334,0.05279693007469177,-0.36510786414146423,0.32555168867111206,-0.3326927423477173,-0.000783771276473999,-0.3737642467021942,0.22621065378189087,0.026143431663513184 PERIODIC=NO
MATHEVAL ARG=l3_7nb FUNC=x+-0.003856837749481201 LABEL=l3_7 PERIODIC=NO
COMBINE LABEL=l3_8nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.029611676931381226,-0.06867361068725586,0.31931519508361816,-0.1482955664396286,0.2275518774986267,0.3682869076728821,0.09247657656669617,-0.20237646996974945,0.0837070643901825,-0.038137078285217285,0.07185336947441101,-0.12207642197608948,0.2991971969604492,0.08720621466636658,-0.0867469310760498,0.3767213821411133,-0.37875479459762573,0.21281564235687256,-0.3311533033847809,0.3551039695739746 PERIODIC=NO
MATHEVAL ARG=l3_8nb FUNC=x+-0.04061196744441986 LABEL=l3_8 PERIODIC=NO
COMBINE LABEL=l3_9nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.1815149188041687,-0.12952980399131775,0.2489936351776123,-0.16437388956546783,-0.26083773374557495,-0.37025484442710876,-0.15369348227977753,-0.37756091356277466,0.20019513368606567,0.2869681715965271,0.07322958111763,0.20925408601760864,0.1774386763572693,-0.1322820782661438,-0.1643242985010147,0.1551085114479065,0.26910650730133057,0.1269606351852417,0.3818396329879761,0.11998891830444336 PERIODIC=NO
MATHEVAL ARG=l3_9nb FUNC=x+-0.1167503222823143 LABEL=l3_9 PERIODIC=NO
COMBINE LABEL=l3_10nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.30380868911743164,0.3174739480018616,0.3274630308151245,0.07341286540031433,-0.02633565664291382,-0.04799377918243408,0.0048792362213134766,-0.14985190331935883,0.20765817165374756,-0.16007088124752045,-0.1808132529258728,-0.3139542043209076,0.1355920433998108,0.37399572134017944,0.14507019519805908,-0.0432949960231781,-0.13214808702468872,0.30757075548171997,-0.2523009181022644,-0.04809761047363281 PERIODIC=NO
MATHEVAL ARG=l3_10nb FUNC=x+0.06988242268562317 LABEL=l3_10 PERIODIC=NO
COMBINE LABEL=l3_11nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.053589046001434326,-0.3347252607345581,0.26089751720428467,-0.10712385177612305,0.14508193731307983,-0.2178625613451004,0.19027620553970337,-0.06766244769096375,0.21755117177963257,0.3792440891265869,0.03657671809196472,-0.12832221388816833,-0.02092990279197693,-0.2965790927410126,0.13685554265975952,-0.336574912071228,-0.29425203800201416,0.0331646203994751,-0.21470120549201965,-0.13175398111343384 PERIODIC=NO
MATHEVAL ARG=l3_11nb FUNC=x+0.212051123380661 LABEL=l3_11 PERIODIC=NO
COMBINE LABEL=l3_12nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.32445746660232544,0.36925286054611206,-0.31059661507606506,-0.18330764770507812,0.21575480699539185,-0.11763423681259155,-0.3603668510913849,-0.2662942111492157,0.34762948751449585,-0.05572435259819031,0.10155296325683594,-0.2779787480831146,0.20450568199157715,0.2082158327102661,-0.23373731970787048,-0.3119053542613983,-0.29996612668037415,-0.11224451661109924,0.01580175757408142,-0.13516923785209656 PERIODIC=NO
MATHEVAL ARG=l3_12nb FUNC=x+0.20870888233184814 LABEL=l3_12 PERIODIC=NO
COMBINE LABEL=l3_13nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.011369764804840088,0.25956594944000244,0.20419377088546753,-0.10518532991409302,-0.15267175436019897,0.29926782846450806,0.22513419389724731,0.13523250818252563,-0.22165825963020325,-0.041858166456222534,-0.12342023849487305,0.16348856687545776,-0.2369265854358673,0.35861504077911377,-0.0804295539855957,-0.2439499795436859,0.32225656509399414,0.19634032249450684,0.3061169981956482,0.37949562072753906 PERIODIC=NO
MATHEVAL ARG=l3_13nb FUNC=x+-0.18023613095283508 LABEL=l3_13 PERIODIC=NO
COMBINE LABEL=l3_14nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.24561023712158203,-0.16899222135543823,-0.26274579763412476,0.2973470687866211,-0.0034139156341552734,0.3154391050338745,0.21960461139678955,0.2572903633117676,-0.2871840000152588,0.13009250164031982,0.2717769742012024,-0.3813475966453552,-0.13816891610622406,-0.26422393321990967,0.1766071915626526,0.305289089679718,-0.2841457724571228,0.14928239583969116,-0.3324781358242035,-0.31608590483665466 PERIODIC=NO
MATHEVAL ARG=l3_14nb FUNC=x+0.1370055377483368 LABEL=l3_14 PERIODIC=NO
COMBINE LABEL=l3_15nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.366496205329895,0.29979997873306274,0.34299129247665405,-0.10525423288345337,0.2608048915863037,-0.10933321714401245,0.20659631490707397,-0.02658259868621826,0.32342982292175293,-0.11868748068809509,-0.04721331596374512,-0.2714338004589081,0.3653404712677002,0.21954607963562012,0.23749274015426636,0.3249847888946533,0.22660130262374878,-0.030288249254226685,0.12620007991790771,0.10704547166824341 PERIODIC=NO
MATHEVAL ARG=l3_15nb FUNC=x+-0.008321255445480347 LABEL=l3_15 PERIODIC=NO
COMBINE LABEL=l3_16nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.045764148235321045,-0.09549522399902344,-0.08988189697265625,-0.16184101998806,0.06445077061653137,0.15189623832702637,-0.024254798889160156,0.10377383232116699,-0.21662093698978424,0.11478173732757568,0.3726341724395752,0.38140004873275757,-0.29582899808883667,0.273245632648468,-0.04289165139198303,-0.10016199946403503,0.3267401456832886,0.2073286771774292,-0.2057138830423355,0.13199925422668457 PERIODIC=NO
MATHEVAL ARG=l3_16nb FUNC=x+-0.054936543107032776 LABEL=l3_16 PERIODIC=NO
COMBINE LABEL=l3_17nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.1295730173587799,0.08490180969238281,-0.11312046647071838,0.03252607583999634,-0.2417086809873581,0.05559667944908142,-0.3559887409210205,0.08640345931053162,0.2094603180885315,-0.3662548065185547,-0.2305077612400055,0.12947899103164673,0.11253294348716736,0.17483574151992798,0.0336531400680542,-0.2021120935678482,0.009226024150848389,-0.15667885541915894,-0.296949177980423,-0.20985113084316254 PERIODIC=NO
MATHEVAL ARG=l3_17nb FUNC=x+0.14776059985160828 LABEL=l3_17 PERIODIC=NO
COMBINE LABEL=l3_18nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=-0.2365385740995407,-0.1163557767868042,0.062073737382888794,-0.1281125545501709,0.294588565826416,-0.1836347132921219,0.3282327651977539,0.18970096111297607,-0.3076861500740051,0.10446435213088989,0.278684139251709,-0.15840573608875275,0.10020050406455994,0.12338966131210327,0.20232856273651123,0.06771421432495117,0.1782957911491394,0.1423150897026062,0.22645926475524902,-0.15485621988773346 PERIODIC=NO
MATHEVAL ARG=l3_18nb FUNC=x+0.1045713722705841 LABEL=l3_18 PERIODIC=NO
COMBINE LABEL=l3_19nb ARG=l2_0,l2_1,l2_2,l2_3,l2_4,l2_5,l2_6,l2_7,l2_8,l2_9,l2_10,l2_11,l2_12,l2_13,l2_14,l2_15,l2_16,l2_17,l2_18,l2_19 COEFFICIENTS=0.17620229721069336,0.26101529598236084,-0.0875818133354187,0.1844162940979004,0.0007665157318115234,0.304776668548584,0.19600564241409302,-0.36605048179626465,-0.18017569184303284,-0.2139435112476349,-0.06580883264541626,0.2802221179008484,0.10939157009124756,-0.10011518001556396,0.03662881255149841,0.024375170469284058,0.2094244360923767,0.20679634809494019,-0.24558909237384796,-0.125486820936203 PERIODIC=NO
MATHEVAL ARG=l3_19nb FUNC=x+0.19544830918312073 LABEL=l3_19 PERIODIC=NO
MATHEVAL ARG=l3_0 FUNC=x/(1+exp(-x)) LABEL=l4_0 PERIODIC=NO
MATHEVAL ARG=l3_1 FUNC=x/(1+exp(-x)) LABEL=l4_1 PERIODIC=NO
MATHEVAL ARG=l3_2 FUNC=x/(1+exp(-x)) LABEL=l4_2 PERIODIC=NO
MATHEVAL ARG=l3_3 FUNC=x/(1+exp(-x)) LABEL=l4_3 PERIODIC=NO
MATHEVAL ARG=l3_4 FUNC=x/(1+exp(-x)) LABEL=l4_4 PERIODIC=NO
MATHEVAL ARG=l3_5 FUNC=x/(1+exp(-x)) LABEL=l4_5 PERIODIC=NO
MATHEVAL ARG=l3_6 FUNC=x/(1+exp(-x)) LABEL=l4_6 PERIODIC=NO
MATHEVAL ARG=l3_7 FUNC=x/(1+exp(-x)) LABEL=l4_7 PERIODIC=NO
MATHEVAL ARG=l3_8 FUNC=x/(1+exp(-x)) LABEL=l4_8 PERIODIC=NO
MATHEVAL ARG=l3_9 FUNC=x/(1+exp(-x)) LABEL=l4_9 PERIODIC=NO
MATHEVAL ARG=l3_10 FUNC=x/(1+exp(-x)) LABEL=l4_10 PERIODIC=NO
MATHEVAL ARG=l3_11 FUNC=x/(1+exp(-x)) LABEL=l4_11 PERIODIC=NO
MATHEVAL ARG=l3_12 FUNC=x/(1+exp(-x)) LABEL=l4_12 PERIODIC=NO
MATHEVAL ARG=l3_13 FUNC=x/(1+exp(-x)) LABEL=l4_13 PERIODIC=NO
MATHEVAL ARG=l3_14 FUNC=x/(1+exp(-x)) LABEL=l4_14 PERIODIC=NO
MATHEVAL ARG=l3_15 FUNC=x/(1+exp(-x)) LABEL=l4_15 PERIODIC=NO
MATHEVAL ARG=l3_16 FUNC=x/(1+exp(-x)) LABEL=l4_16 PERIODIC=NO
MATHEVAL ARG=l3_17 FUNC=x/(1+exp(-x)) LABEL=l4_17 PERIODIC=NO
MATHEVAL ARG=l3_18 FUNC=x/(1+exp(-x)) LABEL=l4_18 PERIODIC=NO
MATHEVAL ARG=l3_19 FUNC=x/(1+exp(-x)) LABEL=l4_19 PERIODIC=NO
COMBINE LABEL=l5_0nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.32804110646247864,0.10369467735290527,-0.10048341751098633,-0.224535271525383,-0.38338449597358704,0.11568182706832886,0.32017582654953003,-0.18690864741802216,0.11398506164550781,-0.14167799055576324,-0.31965476274490356,0.36318182945251465,-0.070352703332901,-0.15953758358955383,0.3802552819252014,0.0642554759979248,-0.18802590668201447,-0.036320894956588745,0.38232332468032837,0.341965913772583 PERIODIC=NO
MATHEVAL ARG=l5_0nb FUNC=x+-0.15972378849983215 LABEL=l5_0 PERIODIC=NO
COMBINE LABEL=l5_1nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.03703707456588745,0.29026859998703003,-0.26159825921058655,-0.12172368168830872,-0.14034853875637054,-0.3864138424396515,-0.250336229801178,-0.05869147181510925,-0.020111918449401855,-0.01828029751777649,0.023226022720336914,0.036146193742752075,0.2716749906539917,0.029694974422454834,0.06773781776428223,0.16532361507415771,0.006856173276901245,0.32783764600753784,0.3450392484664917,0.2485640048980713 PERIODIC=NO
MATHEVAL ARG=l5_1nb FUNC=x+-0.1651129275560379 LABEL=l5_1 PERIODIC=NO
COMBINE LABEL=l5_2nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.00044211745262145996,0.29551196098327637,0.17363744974136353,0.1486707329750061,-0.3742018938064575,-0.2556530833244324,-0.13271990418434143,0.2514028549194336,0.022666841745376587,-0.33682167530059814,-0.013388603925704956,-0.2671460807323456,0.38287365436553955,-0.09118849039077759,0.3303403854370117,0.35367369651794434,-0.15172794461250305,0.3241916298866272,-0.31885504722595215,-0.23806323111057281 PERIODIC=NO
MATHEVAL ARG=l5_2nb FUNC=x+0.20085325837135315 LABEL=l5_2 PERIODIC=NO
COMBINE LABEL=l5_3nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.30091309547424316,0.08507105708122253,-0.07469215989112854,0.33650660514831543,0.3201267719268799,-0.2530151605606079,-0.3329951763153076,-0.3559569716453552,0.14446479082107544,-0.3433154225349426,0.3517996668815613,-0.24441851675510406,-0.37219807505607605,-0.32560205459594727,0.269920289516449,-0.25022193789482117,-0.005826830863952637,0.3372332453727722,-0.17782995104789734,-0.05026733875274658 PERIODIC=NO
MATHEVAL ARG=l5_3nb FUNC=x+-0.03977864980697632 LABEL=l5_3 PERIODIC=NO
COMBINE LABEL=l5_4nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.02065899968147278,-0.06875556707382202,-0.3092740476131439,0.22950345277786255,0.20257210731506348,-0.3026547133922577,-0.12377306818962097,-0.3785104751586914,-0.04951602220535278,0.11291038990020752,-0.02253204584121704,0.007203102111816406,-0.23518307507038116,-0.1807531863451004,0.17907965183258057,-0.10656636953353882,-0.1348743438720703,0.14995843172073364,0.176011860370636,-0.26912933588027954 PERIODIC=NO
MATHEVAL ARG=l5_4nb FUNC=x+0.1371745467185974 LABEL=l5_4 PERIODIC=NO
COMBINE LABEL=l5_5nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.19078758358955383,0.21795260906219482,0.04665300250053406,-0.039507001638412476,0.07560837268829346,0.1517670750617981,0.15752804279327393,0.31665438413619995,-0.03132370114326477,-0.08103141188621521,-0.21639585494995117,0.37763553857803345,-0.06948810815811157,0.17474424839019775,-0.0059302449226379395,0.2860714793205261,-0.16207358241081238,0.10717293620109558,-0.10730314254760742,-0.2611202001571655 PERIODIC=NO
MATHEVAL ARG=l5_5nb FUNC=x+0.12641608715057373 LABEL=l5_5 PERIODIC=NO
COMBINE LABEL=l5_6nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.20664936304092407,0.036728620529174805,0.18715888261795044,-0.22421425580978394,0.03029412031173706,0.24790185689926147,0.05958649516105652,-0.33665212988853455,-0.2852415442466736,0.1045272946357727,-0.1801805943250656,0.2111140489578247,-0.029353559017181396,0.16636985540390015,0.30300241708755493,0.2593733072280884,-0.17692378163337708,0.15355056524276733,-0.2922135591506958,0.3790246248245239 PERIODIC=NO
MATHEVAL ARG=l5_6nb FUNC=x+0.052933692932128906 LABEL=l5_6 PERIODIC=NO
COMBINE LABEL=l5_7nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.17626714706420898,0.38141757249832153,-0.17015478014945984,0.20952266454696655,-0.2525961101055145,-0.24533751606941223,0.13346099853515625,-0.051640599966049194,0.2632283568382263,-0.12387049198150635,0.2501760721206665,-0.3140581250190735,0.34776270389556885,0.3782787322998047,0.027477622032165527,0.27171623706817627,0.23356133699417114,-0.2615305185317993,-0.26481446623802185,-0.19778329133987427 PERIODIC=NO
MATHEVAL ARG=l5_7nb FUNC=x+-0.1316131353378296 LABEL=l5_7 PERIODIC=NO
COMBINE LABEL=l5_8nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.3739313781261444,0.18102842569351196,0.20880842208862305,0.2379002571105957,0.3241671919822693,-0.018903255462646484,-0.05102872848510742,0.022400319576263428,0.146418035030365,0.11868059635162354,0.16313862800598145,0.03227442502975464,-0.31666168570518494,0.21768784523010254,-0.2395639270544052,0.12864887714385986,-0.03345760703086853,0.23702460527420044,0.09112519025802612,-0.107134610414505 PERIODIC=NO
MATHEVAL ARG=l5_8nb FUNC=x+0.2067880630493164 LABEL=l5_8 PERIODIC=NO
COMBINE LABEL=l5_9nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.2845519185066223,-0.36423102021217346,-0.16206493973731995,-0.004315227270126343,0.2631782293319702,-0.3108278810977936,-0.00016251206398010254,-0.17649787664413452,-0.19775424897670746,-0.004819780588150024,-0.2337784618139267,0.024670898914337158,-0.3652722239494324,-0.04006242752075195,-0.19782252609729767,0.25423306226730347,0.2995419502258301,0.35536205768585205,-0.14421768486499786,-0.06721019744873047 PERIODIC=NO
MATHEVAL ARG=l5_9nb FUNC=x+0.013075441122055054 LABEL=l5_9 PERIODIC=NO
COMBINE LABEL=l5_10nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.21863189339637756,-0.1011841893196106,0.38695991039276123,0.10923278331756592,0.367875337600708,-0.38403913378715515,0.26801538467407227,0.03029826283454895,-0.046493709087371826,-0.12506231665611267,-0.32935428619384766,0.3110803961753845,0.1603759527206421,-0.01711377501487732,-0.3694281280040741,0.24741578102111816,-0.3867068290710449,0.022671043872833252,0.3397136926651001,0.14157021045684814 PERIODIC=NO
MATHEVAL ARG=l5_10nb FUNC=x+0.2101876139640808 LABEL=l5_10 PERIODIC=NO
COMBINE LABEL=l5_11nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.3523714542388916,0.30443650484085083,0.2418959140777588,0.24541062116622925,0.12779635190963745,-0.16275079548358917,-0.1867058277130127,0.3564165234565735,-0.1748693287372589,0.22158050537109375,-0.09804391860961914,0.2608059048652649,-0.23484881222248077,0.17212092876434326,-0.3849816620349884,0.08775535225868225,-0.09088072180747986,0.3373785614967346,0.03677487373352051,0.24095875024795532 PERIODIC=NO
MATHEVAL ARG=l5_11nb FUNC=x+0.1223590075969696 LABEL=l5_11 PERIODIC=NO
COMBINE LABEL=l5_12nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.2779282331466675,-0.2439606487751007,-0.2958202362060547,0.17354613542556763,0.1535685658454895,-0.1612686663866043,-0.36439645290374756,0.17683130502700806,-0.061067789793014526,-0.22824153304100037,-0.09789285063743591,0.035580337047576904,0.14417386054992676,0.06934401392936707,-0.32817932963371277,-0.05658891797065735,0.20991379022598267,0.012152105569839478,0.09763643145561218,0.3436815142631531 PERIODIC=NO
MATHEVAL ARG=l5_12nb FUNC=x+-0.15470775961875916 LABEL=l5_12 PERIODIC=NO
COMBINE LABEL=l5_13nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.20987533032894135,-0.3607666492462158,0.21557646989822388,-0.2507338523864746,-0.05074191093444824,-0.27665233612060547,-0.06547144055366516,0.270907998085022,0.09110617637634277,-0.2932697534561157,-0.07716137170791626,0.3078833818435669,-0.346282035112381,-0.3130512833595276,0.24112993478775024,-0.36336153745651245,-0.3387420177459717,-0.04957208037376404,0.18268388509750366,-0.08476072549819946 PERIODIC=NO
MATHEVAL ARG=l5_13nb FUNC=x+-0.1636265218257904 LABEL=l5_13 PERIODIC=NO
COMBINE LABEL=l5_14nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.28314411640167236,0.20289123058319092,-0.22495850920677185,-0.3064573407173157,-0.209621399641037,-0.0867064893245697,0.337831974029541,-0.23641344904899597,0.11236506700515747,-0.34199169278144836,-0.14533115923404694,0.34884411096572876,-0.050229400396347046,0.3102315068244934,0.07826390862464905,-0.1851673573255539,0.1877184510231018,0.11021658778190613,0.007669001817703247,-0.297060489654541 PERIODIC=NO
MATHEVAL ARG=l5_14nb FUNC=x+0.07771742343902588 LABEL=l5_14 PERIODIC=NO
COMBINE LABEL=l5_15nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.3572700619697571,0.219729483127594,-0.32088038325309753,-0.3771016597747803,-0.2716210186481476,0.301791787147522,-0.15090355277061462,0.26926183700561523,-0.3238930404186249,-0.3502175509929657,-0.061746567487716675,0.041446149349212646,0.36401182413101196,0.3487650752067566,0.23506975173950195,0.23482418060302734,0.23118066787719727,-0.15430065989494324,-0.33375227451324463,-0.30261915922164917 PERIODIC=NO
MATHEVAL ARG=l5_15nb FUNC=x+0.20859280228614807 LABEL=l5_15 PERIODIC=NO
COMBINE LABEL=l5_16nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.1920872926712036,-0.3441139757633209,-0.2490166276693344,0.20796900987625122,0.05505859851837158,0.008470743894577026,0.18147927522659302,-0.14967548847198486,-0.10324403643608093,0.36315667629241943,-0.14232681691646576,-0.016517847776412964,-0.12136140465736389,-0.34432122111320496,0.31420111656188965,-0.008759379386901855,0.12867504358291626,0.03249680995941162,0.23934835195541382,-0.23216040432453156 PERIODIC=NO
MATHEVAL ARG=l5_16nb FUNC=x+0.12220999598503113 LABEL=l5_16 PERIODIC=NO
COMBINE LABEL=l5_17nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.19251859188079834,-0.09892222285270691,0.15553802251815796,0.38028645515441895,0.028344929218292236,-0.11665955185890198,0.29293185472488403,-0.056093305349349976,-0.32277441024780273,0.09860506653785706,0.09558367729187012,0.15666431188583374,-0.27379941940307617,0.2566857933998108,0.3388844132423401,0.3350881338119507,-0.26291534304618835,0.007793933153152466,-0.029096603393554688,0.020485997200012207 PERIODIC=NO
MATHEVAL ARG=l5_17nb FUNC=x+-0.16007205843925476 LABEL=l5_17 PERIODIC=NO
COMBINE LABEL=l5_18nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=0.04043686389923096,0.10720166563987732,0.11740309000015259,-0.06251183152198792,-0.07323107123374939,-0.09299612045288086,-0.06975173950195312,0.16026902198791504,0.13185834884643555,0.06925103068351746,0.30175715684890747,0.07699230313301086,0.3700602650642395,0.1269349455833435,-0.04859808087348938,-0.29428213834762573,0.10268974304199219,0.11260369420051575,0.2508224844932556,0.04334685206413269 PERIODIC=NO
MATHEVAL ARG=l5_18nb FUNC=x+0.18035712838172913 LABEL=l5_18 PERIODIC=NO
COMBINE LABEL=l5_19nb ARG=l4_0,l4_1,l4_2,l4_3,l4_4,l4_5,l4_6,l4_7,l4_8,l4_9,l4_10,l4_11,l4_12,l4_13,l4_14,l4_15,l4_16,l4_17,l4_18,l4_19 COEFFICIENTS=-0.19704051315784454,-0.1385049819946289,-0.030963003635406494,0.24812805652618408,-0.3769720494747162,0.06018400192260742,-0.33622950315475464,-0.38411542773246765,-0.03170153498649597,0.27039510011672974,0.15708065032958984,0.2944774627685547,0.04416164755821228,-0.34807664155960083,-0.16097086668014526,-0.21259868144989014,-0.20708437263965607,0.3373979330062866,0.3251134753227234,-0.12447136640548706 PERIODIC=NO
MATHEVAL ARG=l5_19nb FUNC=x+-0.2209327518939972 LABEL=l5_19 PERIODIC=NO
MATHEVAL ARG=l5_0 FUNC=x/(1+exp(-x)) LABEL=l6_0 PERIODIC=NO
MATHEVAL ARG=l5_1 FUNC=x/(1+exp(-x)) LABEL=l6_1 PERIODIC=NO
MATHEVAL ARG=l5_2 FUNC=x/(1+exp(-x)) LABEL=l6_2 PERIODIC=NO
MATHEVAL ARG=l5_3 FUNC=x/(1+exp(-x)) LABEL=l6_3 PERIODIC=NO
MATHEVAL ARG=l5_4 FUNC=x/(1+exp(-x)) LABEL=l6_4 PERIODIC=NO
MATHEVAL ARG=l5_5 FUNC=x/(1+exp(-x)) LABEL=l6_5 PERIODIC=NO
MATHEVAL ARG=l5_6 FUNC=x/(1+exp(-x)) LABEL=l6_6 PERIODIC=NO
MATHEVAL ARG=l5_7 FUNC=x/(1+exp(-x)) LABEL=l6_7 PERIODIC=NO
MATHEVAL ARG=l5_8 FUNC=x/(1+exp(-x)) LABEL=l6_8 PERIODIC=NO
MATHEVAL ARG=l5_9 FUNC=x/(1+exp(-x)) LABEL=l6_9 PERIODIC=NO
MATHEVAL ARG=l5_10 FUNC=x/(1+exp(-x)) LABEL=l6_10 PERIODIC=NO
MATHEVAL ARG=l5_11 FUNC=x/(1+exp(-x)) LABEL=l6_11 PERIODIC=NO
MATHEVAL ARG=l5_12 FUNC=x/(1+exp(-x)) LABEL=l6_12 PERIODIC=NO
MATHEVAL ARG=l5_13 FUNC=x/(1+exp(-x)) LABEL=l6_13 PERIODIC=NO
MATHEVAL ARG=l5_14 FUNC=x/(1+exp(-x)) LABEL=l6_14 PERIODIC=NO
MATHEVAL ARG=l5_15 FUNC=x/(1+exp(-x)) LABEL=l6_15 PERIODIC=NO
MATHEVAL ARG=l5_16 FUNC=x/(1+exp(-x)) LABEL=l6_16 PERIODIC=NO
MATHEVAL ARG=l5_17 FUNC=x/(1+exp(-x)) LABEL=l6_17 PERIODIC=NO
MATHEVAL ARG=l5_18 FUNC=x/(1+exp(-x)) LABEL=l6_18 PERIODIC=NO
MATHEVAL ARG=l5_19 FUNC=x/(1+exp(-x)) LABEL=l6_19 PERIODIC=NO
COMBINE LABEL=l7_0nb ARG=l6_0,l6_1,l6_2,l6_3,l6_4,l6_5,l6_6,l6_7,l6_8,l6_9,l6_10,l6_11,l6_12,l6_13,l6_14,l6_15,l6_16,l6_17,l6_18,l6_19 COEFFICIENTS=0.09888887405395508,0.47625964879989624,-0.14917868375778198,0.3319775462150574,0.364915668964386,0.032137274742126465,-0.02561163902282715,0.1844385862350464,0.5110616087913513,0.04811573028564453,-0.4139236807823181,0.03954017162322998,0.5111423134803772,0.42421942949295044,-0.2008325159549713,-0.45776453614234924,-0.26363053917884827,-0.15561175346374512,-0.001298666000366211,0.10004967451095581 PERIODIC=NO
MATHEVAL ARG=l7_0nb FUNC=x+-0.2218114584684372 LABEL=l7_0 PERIODIC=NO

​

[sbhakat]

Also I think for a big protein driving on all these networks will be craziness. I guess driving on the first network is a good try? What do you think?

[msultan]

There is existence of ARG=l0_0,l0_1 but where does in the script it is defined? I think it should be l0_0 instead of f0_0.

oh weird, i thought the code automatically changed that

MATHEVAL ARG=ca_35_79 FUNC=x LABEL=f0_0 PERIODIC=NO

MATHEVAL ARG=ca_215_293 FUNC=x LABEL=f0_1 PERIODIC=NO

to

MATHEVAL ARG=ca_35_79 FUNC=x LABEL=l0_0 PERIODIC=NO

MATHEVAL ARG=ca_215_293 FUNC=x LABEL=l0_1 PERIODIC=NO

note the updated LABEL. I think i was using f0_0 at somepoint but realized that i should make it more generic so features became the 0th layer of the network (hence l0_0 is the 0th feature, l0_1 is the first feature ...)

I will fix this in the code. Thanks for the bug report.

[msultan]

Also I think for a big protein driving on all these networks will be craziness. I guess driving on the first network is a good try? What do you think?

Yea, you could try and reduce the complexity by changing the hidden layer depth. alternatively number of hidden nodes.

[msultan]

Also make sure that the output of the network matches the output from pytorch. They should match up to 4 sig figs at least