| { |
| "score": 0.5789666490163515, |
| "molecules": [ |
| { |
| "molecule_name": "ado", |
| "mae": 0.607658855870124, |
| "rmse": 0.7853685077552368, |
| "spearman_correlation": 0.9984615384615384, |
| "spearman_p_value": 3.205815424076435e-63, |
| "predicted_energy_profile": [ |
| 0.0, |
| 106.79371220114909, |
| 139.07842113857762, |
| 92.43689495649623, |
| 69.36258529251161, |
| 100.0107132801538, |
| 89.20184563026578, |
| 106.93004217353717, |
| 135.79156906190997, |
| 85.96200749108364, |
| 100.4686469549483, |
| 133.01347475524395, |
| 128.5254718313557, |
| 104.50559428096807, |
| 134.42295820908376, |
| 118.92742612166421, |
| 104.54299210610856, |
| 91.5380001276671, |
| 109.29332411422625, |
| 99.78383570673088, |
| 139.96234474161173, |
| 76.72967644397235, |
| 74.31086956413394, |
| 117.5667764641928, |
| 123.17445993642899, |
| 104.95708972388377, |
| 89.82634312638216, |
| 88.33999675053938, |
| 120.09711705188188, |
| 133.99515392002434, |
| 81.43737647088754, |
| 111.08020561471325, |
| 92.07538081411704, |
| 110.54370461835778, |
| 114.52985533948588, |
| 123.05795597954467, |
| 98.58218453576904, |
| 113.49444910218669, |
| 73.4693030391478, |
| 89.77993397583658, |
| 117.57735473757862, |
| 1.0510935858117076, |
| 105.39683580597543, |
| 101.4257772680303, |
| 116.92429480370792, |
| 68.13305344361865, |
| 128.26472069123318, |
| 86.25002352607116, |
| 94.7035814267511, |
| 95.57195100930264, |
| 85.85970503116167 |
| ], |
| "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": 0.6744787343926159, |
| "rmse": 0.876688200172695, |
| "spearman_correlation": 0.998733031674208, |
| "spearman_p_value": 2.763177410038939e-65, |
| "predicted_energy_profile": [ |
| 0.0, |
| 92.80491330751128, |
| 104.47371376213873, |
| 103.81651653579254, |
| 112.33795352271468, |
| 98.74654913185479, |
| 124.43422563425572, |
| 99.74533277023806, |
| 103.42940066263317, |
| 126.77243090918975, |
| 102.66739660862737, |
| 106.14045983507022, |
| 97.27420357367156, |
| 116.36576306854946, |
| 88.01810439914958, |
| 138.79666739745, |
| 99.99657775927739, |
| 101.7648593130009, |
| 138.58438718153195, |
| 131.56221151998065, |
| 109.75929045852459, |
| 145.696071310194, |
| 120.46734562358812, |
| 112.88485135704514, |
| 172.690455973087, |
| 80.85259973156734, |
| 90.85085495099669, |
| 82.02643620135512, |
| 92.46255991433078, |
| 117.3874186500597, |
| 115.07044689478057, |
| 105.07682379283368, |
| 114.96904061914232, |
| 124.50620077817138, |
| 123.62096313805867, |
| 136.01598350306844, |
| 152.77538284338013, |
| 125.79077373666173, |
| 133.82103576001631, |
| 87.79460126261951, |
| 79.87670727818954, |
| 108.2442881785261, |
| 156.77587251304783, |
| 66.96848404507686, |
| 116.43302087366244, |
| 127.60970344623118, |
| 157.40289362012268, |
| 119.0882389689936, |
| 148.76738831759408, |
| 102.44073345966497, |
| 148.80733174594542 |
| ], |
| "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": 1.40228340879141, |
| "rmse": 1.7603132993083561, |
| "spearman_correlation": 0.9970135746606335, |
| "spearman_p_value": 3.6010145043373576e-56, |
| "predicted_energy_profile": [ |
| 0.0, |
| 72.23619195118305, |
| 101.51172848832161, |
| 113.87868673931825, |
| 140.29826540030538, |
| 101.60207266102209, |
| 90.60752992251017, |
| 75.24826183072162, |
| 102.45919870455388, |
| 129.76620873282678, |
| 88.16191448704323, |
| 68.94607952310282, |
| 92.8978030834226, |
| 81.8174135878181, |
| 68.82743132161328, |
| 131.8167993313789, |
| 92.89623063737876, |
| 64.5959295350787, |
| 131.93409500934823, |
| 66.51781047668592, |
| 90.80221633653913, |
| 83.53699879607932, |
| 121.12060348840122, |
| 91.37106793611818, |
| 111.96155612422109, |
| 99.44915211223255, |
| 123.51685731344307, |
| 105.51330677448121, |
| 100.87918732590406, |
| 96.16420236539417, |
| 112.9330308839058, |
| 112.74864784010812, |
| 149.72747658861869, |
| 129.02249673472252, |
| 101.1916092629496, |
| 0.4059824766538676, |
| 88.50297033666327, |
| 93.14821786493528, |
| 75.98650875411406, |
| 88.965665334094, |
| 104.60398211996971, |
| 87.6153740274848, |
| 110.40518641685972, |
| 110.45175501123491, |
| 83.82594400372909, |
| 128.61201134439767, |
| 121.8662288124609, |
| 82.93264070506285, |
| 138.50035478525916, |
| 108.23043855760153, |
| 86.9542869215022 |
| ], |
| "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": 0.8948069996847167, |
| "avg_rmse": 1.140790002412096 |
| } |
