| { | |
| "score": 0.2152698902671228, | |
| "molecules": [ | |
| { | |
| "molecule_name": "ado", | |
| "mae": 1.1117678203379437, | |
| "rmse": 1.4513224260795061, | |
| "spearman_correlation": 0.998371040723982, | |
| "spearman_p_value": 1.2991888747770194e-62, | |
| "predicted_energy_profile": [ | |
| 0.0, | |
| 108.54672013493649, | |
| 143.09250202020465, | |
| 92.73763350947479, | |
| 71.61381120935644, | |
| 99.9440547632465, | |
| 90.89098806319578, | |
| 106.7000746886575, | |
| 136.69680315748226, | |
| 86.70225570944098, | |
| 100.7998172871319, | |
| 133.18367279626855, | |
| 129.67054243505484, | |
| 106.3397536259689, | |
| 136.6067228918101, | |
| 118.99603095290549, | |
| 104.31294764834561, | |
| 92.15211178260583, | |
| 110.07808465136299, | |
| 99.89901463041043, | |
| 142.73218095751608, | |
| 77.37894821237381, | |
| 74.90174090638979, | |
| 119.08611121857763, | |
| 122.8244422439717, | |
| 106.42983389164105, | |
| 91.5215499229008, | |
| 89.49474394527752, | |
| 120.3021948051516, | |
| 133.36383332761284, | |
| 81.52264043329255, | |
| 113.09577355137989, | |
| 92.06203151693369, | |
| 110.97888730808445, | |
| 115.66306112303606, | |
| 123.45500410367673, | |
| 98.32260998114786, | |
| 115.07753939616711, | |
| 74.0459783825044, | |
| 91.07114859454008, | |
| 119.89683360962695, | |
| 0.8557625238853914, | |
| 106.24967336029675, | |
| 100.75477715429582, | |
| 115.52794072452784, | |
| 68.8213229735199, | |
| 129.76062270072697, | |
| 87.06257677212956, | |
| 96.7462053318853, | |
| 95.44004147963918, | |
| 85.98161358406381 | |
| ], | |
| "reference_energy_profile": [ | |
| 0.0, | |
| 106.46461603289936, | |
| 140.4111512346426, | |
| 92.52304503961932, | |
| 68.7948758789571, | |
| 99.05663727328647, | |
| 89.9771724169841, | |
| 106.5055477512069, | |
| 134.8534211277729, | |
| 85.65750317275524, | |
| 99.91190551617183, | |
| 131.71311302587856, | |
| 129.28370618913323, | |
| 104.39223376009613, | |
| 132.13449858117383, | |
| 117.49247393058613, | |
| 103.34580292715691, | |
| 91.23833841795567, | |
| 109.82978722767439, | |
| 99.68718723591883, | |
| 140.32376168167684, | |
| 77.30761966831051, | |
| 73.40383925894275, | |
| 117.72252956999, | |
| 123.50270326214377, | |
| 104.75092822918668, | |
| 89.77109089971054, | |
| 88.35584130510688, | |
| 120.35131807357538, | |
| 133.1929423197871, | |
| 81.13611841213424, | |
| 110.34165905113332, | |
| 92.26122347917408, | |
| 111.40250290033873, | |
| 115.26168078102637, | |
| 123.96480465994682, | |
| 97.74225291586481, | |
| 112.47178525594063, | |
| 73.31751268776134, | |
| 88.40198569314089, | |
| 119.24015894869808, | |
| 0.934997740900144, | |
| 105.3117884102976, | |
| 101.5377512773266, | |
| 115.97633196960669, | |
| 68.1890560942702, | |
| 128.66063284140546, | |
| 85.59186065359972, | |
| 95.12171357218176, | |
| 94.23820506012999, | |
| 85.99064745893702 | |
| ] | |
| }, | |
| { | |
| "molecule_name": "bpn", | |
| "mae": 2.096440942762947, | |
| "rmse": 2.5261905345328026, | |
| "spearman_correlation": 0.9970813821869149, | |
| "spearman_p_value": 2.0529773841274766e-56, | |
| "predicted_energy_profile": [ | |
| 0.0, | |
| 95.7553224094917, | |
| 106.65503455582142, | |
| 106.47487402447712, | |
| 111.60944916778946, | |
| 99.80893436473828, | |
| 126.11237194100505, | |
| 98.90813170801682, | |
| 104.13278711700131, | |
| 132.14774974103887, | |
| 105.03358977372278, | |
| 107.91615827523147, | |
| 97.46684745726247, | |
| 115.7531413887082, | |
| 90.98106832886793, | |
| 139.71449205749917, | |
| 101.70061994385335, | |
| 102.42126206923054, | |
| 140.34505391720418, | |
| 133.5890339917932, | |
| 112.69041235585523, | |
| 150.2538831411403, | |
| 121.24803759470915, | |
| 112.87057288719951, | |
| 174.93587593530845, | |
| 83.14408521539119, | |
| 94.76443948709809, | |
| 83.95480760644051, | |
| 93.59339603336018, | |
| 119.71667307828265, | |
| 116.74402431110182, | |
| 107.82607800955932, | |
| 115.84322165438036, | |
| 125.66197061264432, | |
| 125.75205087831647, | |
| 138.36328807241696, | |
| 155.8388596128134, | |
| 126.56277326936578, | |
| 135.84104063359686, | |
| 88.36874062437569, | |
| 80.89207857358753, | |
| 108.09631880657575, | |
| 157.19006359789557, | |
| 67.92052031679843, | |
| 115.84322165438036, | |
| 128.7246996454973, | |
| 160.25279263074856, | |
| 119.89683360962695, | |
| 149.62332128143527, | |
| 104.31294764834561, | |
| 149.98364234412387 | |
| ], | |
| "reference_energy_profile": [ | |
| 0.0, | |
| 93.14587044424843, | |
| 104.15280433383305, | |
| 104.13874137680978, | |
| 111.08079731080215, | |
| 98.3485691716196, | |
| 124.175025672419, | |
| 101.30695595254656, | |
| 102.96430958795827, | |
| 124.85360842233058, | |
| 103.98413384892046, | |
| 104.86227769777179, | |
| 97.31322280794848, | |
| 115.0363204148598, | |
| 87.33041787683032, | |
| 137.45777993125375, | |
| 100.31250357651152, | |
| 102.20935454720166, | |
| 137.07677951070946, | |
| 132.1537571074441, | |
| 107.99115152738523, | |
| 145.52750749408733, | |
| 120.34301465470344, | |
| 111.9230883277487, | |
| 172.2160470893141, | |
| 80.89201786241028, | |
| 90.41162458399776, | |
| 81.38808673550375, | |
| 92.53682275081519, | |
| 117.58897198049817, | |
| 114.96648924518377, | |
| 104.54962836322375, | |
| 114.74700347869657, | |
| 122.8758689936949, | |
| 123.179633390042, | |
| 134.83044164453167, | |
| 152.1861698727589, | |
| 125.05820256960578, | |
| 134.41587198642083, | |
| 87.67362765723374, | |
| 79.9645267422311, | |
| 108.41311361652333, | |
| 157.00757453159895, | |
| 66.82738172379322, | |
| 117.62464153103065, | |
| 127.51195171126164, | |
| 155.85945726349019, | |
| 117.21818433224689, | |
| 147.50283538724761, | |
| 101.94018304196652, | |
| 148.23783345520496 | |
| ] | |
| }, | |
| { | |
| "molecule_name": "efa", | |
| "mae": 1.8655969809279764, | |
| "rmse": 2.4924877678660478, | |
| "spearman_correlation": 0.9945701357466064, | |
| "spearman_p_value": 8.045179819722733e-50, | |
| "predicted_energy_profile": [ | |
| 0.0, | |
| 72.15429280338932, | |
| 103.1419041946077, | |
| 114.76225846631459, | |
| 141.42601710526995, | |
| 105.12367003939492, | |
| 91.61163018857296, | |
| 75.66742316460304, | |
| 103.05182392893556, | |
| 129.17510097385804, | |
| 89.71994460945788, | |
| 67.01971766007696, | |
| 90.71082753185149, | |
| 84.58536946614554, | |
| 67.10979792574912, | |
| 129.5354220365466, | |
| 90.80090779752364, | |
| 62.33554384512536, | |
| 128.3643785828087, | |
| 64.49747022125688, | |
| 90.98106832886793, | |
| 82.87384441837474, | |
| 124.94132848726714, | |
| 89.99018540647432, | |
| 110.43840571405157, | |
| 99.35853303637755, | |
| 126.65285353503793, | |
| 105.21375030506707, | |
| 104.22286738267346, | |
| 96.11564347218028, | |
| 115.39282032601962, | |
| 111.96977023047806, | |
| 149.17291995307454, | |
| 130.79654575595666, | |
| 102.33118180355838, | |
| 0.09008026567214647, | |
| 88.36874062437569, | |
| 93.59339603336018, | |
| 77.46902847804596, | |
| 88.9993024840807, | |
| 107.28559641552644, | |
| 87.37785770198207, | |
| 111.24912810510088, | |
| 110.97888730808445, | |
| 82.9639246840469, | |
| 128.9048601768416, | |
| 120.70755600067626, | |
| 83.41432601240763, | |
| 136.6517630246462, | |
| 107.91615827523147, | |
| 87.46793796765422 | |
| ], | |
| "reference_energy_profile": [ | |
| 0.0, | |
| 72.44063283479773, | |
| 99.40817480825353, | |
| 111.44058585597668, | |
| 138.98213408642914, | |
| 100.18983542197384, | |
| 89.29964781797025, | |
| 75.8204665108351, | |
| 102.83108907204587, | |
| 128.92354441224597, | |
| 87.13977696315851, | |
| 66.63454570283648, | |
| 91.12788482219912, | |
| 79.46612159756478, | |
| 68.03225305839442, | |
| 128.01780996203888, | |
| 90.15746444882825, | |
| 64.08662255085073, | |
| 130.80645861523226, | |
| 64.02054308482911, | |
| 91.44221605162602, | |
| 79.58472591324244, | |
| 116.83048335462809, | |
| 92.28110594116151, | |
| 107.98125236679334, | |
| 99.92890333617106, | |
| 122.37534550623968, | |
| 104.23484667646699, | |
| 99.96247809042688, | |
| 96.63334173837211, | |
| 110.41269671998452, | |
| 112.58091931045055, | |
| 149.45855089998804, | |
| 127.67470072978176, | |
| 98.97048609075136, | |
| 0.41979993996210396, | |
| 87.70236266718712, | |
| 92.66495438676793, | |
| 74.71535722026601, | |
| 88.33857509063091, | |
| 105.3593120907899, | |
| 86.28875216562301, | |
| 109.25852791324724, | |
| 108.53662072797306, | |
| 81.04079462320078, | |
| 127.79123132745735, | |
| 120.20771509117913, | |
| 81.47011511481833, | |
| 137.9851029951824, | |
| 106.41197862860281, | |
| 86.91353395977058 | |
| ] | |
| } | |
| ], | |
| "avg_mae": 1.6912685813429558, | |
| "avg_rmse": 2.1566669094927855 | |
| } |